474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	3:3:4:1:	3:4:4:1:	4:	C[5]-3:C[5]-3:C-4:F-1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:	C[5](C[5]C[6a]N[5])(C[5]O[5]O)(CC[6a]CH)(F)	C(C[6a]C[6a]2)(C[5]C[5]2F)(CHHN)(H)	F(C[5]C[5]2C)	C[5](C[5]C[6a]N[5])(C[5]O[5]O)(CC[6a]CH)(F){2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2F)(CHHN)(H)	F(C[5]C[5]2C)	107.6760	0.000	1	107.6760	0.000	1	107.6760	0.000	1	107.6760	0.000	1	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	3:3:4:1:	4:3:1:1:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(F)	C(C[5]C[5,6a]C[5]F)(CCC)(H)2	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(F){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]F)(CCC)(H)2	F(C[5]C[5,6a]C[5]C)	107.9170	0.000	1	107.9170	0.000	1	107.9170	0.000	1	107.6570	0.135	2	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	3:3:4:1:	4:3:1:1:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5]-4:C[5a]-3:H-1:H-1:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(F)	C(C[5]C[5,6a]C[5]F)(C[5a]C[5a]S[5a])(H)2	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(F){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]F)(C[5a]C[5a]S[5a])(H)2	F(C[5]C[5,6a]C[5]C)	107.3970	0.000	1	107.3970	0.000	1	107.3970	0.000	1	107.6570	0.135	2	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	3:3:4:1:	4:3:2:1:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HO)(F)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(OH)(H)	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HO)(F){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(OH)(H)	F(C[5]C[5,6a]C[5]C)	107.0015	0.387	4	107.0015	0.150	4	107.0015	0.150	4	107.0015	0.150	4	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	3:3:4:1:	4:3:3:1:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NCH)(H)	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NCH)(H)	F(C[5]C[5,6a]C[5]C)	107.2670	0.000	1	107.2670	0.000	1	107.0774	1.294	5	107.0774	1.294	5	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	3:3:4:1:	4:3:3:1:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NC[6a]H)(H)	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NC[6a]H)(H)	F(C[5]C[5,6a]C[5]C)	105.4500	0.000	1	105.4500	0.000	1	107.0774	1.294	5	107.0774	1.294	5	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	3:3:4:1:	4:3:3:1:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	F(C[5]C[5,6a]C[5]C)	107.1830	0.983	2	107.5567	0.902	3	107.0774	1.294	5	107.0774	1.294	5	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	3:3:4:1:	4:3:3:1:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F){1|Cl<1>,1|C<4>,2|C<3>}	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	F(C[5]C[5,6a]C[5]C)	108.3040	0.000	1	107.5567	0.902	3	107.0774	1.294	5	107.0774	1.294	5	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	3:3:4:1:	4:4:1:1:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(CCHH)(F)	C(C[5]C[5,6a]C[5]F)(CHHN)(H)2	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(CCHH)(F){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]F)(CHHN)(H)2	F(C[5]C[5,6a]C[5]C)	107.2780	0.000	1	107.2780	0.000	1	107.6845	0.330	2	107.6845	0.330	2	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	3:3:4:1:	4:4:1:1:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(F)	C(C[5]C[5,6a]C[5]F)(CHSS)(H)2	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(F){1|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5]F)(CHSS)(H)2	F(C[5]C[5,6a]C[5]C)	108.0910	0.000	1	108.0910	0.000	1	107.6845	0.330	2	107.6845	0.330	2	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	3:3:4:1:	4:4:4:1:	4:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5]-4:N-4:C-4:H-1:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(F)	C(C[5]C[5,6a]C[5]F)(NHHS)(CF3)(H)	F(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(F){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]F)(NHHS)(CF3)(H)	F(C[5]C[5,6a]C[5]C)	104.1875	0.438	2	104.1875	0.192	2	104.1875	0.192	2	104.1875	0.192	2	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	4:2:4:1:	4:1:1:1:	4:	C[5]-4:O[5]-2:C-4:F-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CH3)(F)	C(C[5]C[5]O[5]F)(H)3	F(C[5]C[5]O[5]C)	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(C[5]C[5]O[5]F)(H)3	F(C[5]C[5]O[5]C)	108.4580	0.000	1	108.4580	0.000	1	108.4580	0.000	1	108.4580	0.000	1	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	4:2:4:1:	4:2:1:1:	4:	C[5]-4:O[5]-2:C-4:F-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(F)	C(C[5]C[5]O[5]F)(OH)(H)2	F(C[5]C[5]O[5]C)	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(F){1|F<1>,1|N<3>,2|H<1>}	C(C[5]C[5]O[5]F)(OH)(H)2	F(C[5]C[5]O[5]C)	106.9860	0.000	1	106.1337	0.548	3	106.1337	0.548	3	106.1337	0.548	3	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	4:2:4:1:	4:2:1:1:	4:	C[5]-4:O[5]-2:C-4:F-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(F)	C(C[5]C[5]O[5]F)(OH)(H)2	F(C[5]C[5]O[5]C)	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(F){1|N<3>,1|O<2>,2|H<1>}	C(C[5]C[5]O[5]F)(OH)(H)2	F(C[5]C[5]O[5]C)	105.7075	0.083	2	106.1337	0.548	3	106.1337	0.548	3	106.1337	0.548	3	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	4:3:4:1:	4:1:1:1:	4:	C[5]-4:C[5]-3:C-4:F-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(F)	C(C[5]C[5]2F)(H)3	F(C[5]C[5]2C)	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(F){1|C<4>,1|H<1>}	C(C[5]C[5]2F)(H)3	F(C[5]C[5]2C)	109.3765	0.047	2	109.3765	0.002	2	109.3765	0.002	2	109.3765	0.002	2	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	4:4:4:1:	3:4:2:1:	4:	S[5]-4:S[5]-4:C-4:F-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:	C[5](S[5]C[5,6a]OO)2(CC[6a]HO)(F)	C(C[6a]C[6a]2)(C[5]S[5]2F)(OC)(H)	F(C[5]S[5]2C)	C[5](S[5]C[5,6a]OO)2(CC[6a]HO)(F){2|C<3>}	C(C[6a]C[6a]2)(C[5]S[5]2F)(OC)(H)	F(C[5]S[5]2C)	111.8420	0.000	1	111.8420	0.000	1	111.8420	0.000	1	111.8420	0.000	1	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	4:4:4:1:	4:1:1:1:	4:	C[5,6]-4:C[5]-4:C-4:F-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CH3)(F)	C(C[5]C[5,6]C[5]F)(H)3	F(C[5]C[5,6]C[5]C)	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(C[5]C[5,6]C[5]F)(H)3	F(C[5]C[5,6]C[5]C)	104.9860	0.000	1	104.9860	0.000	1	104.9860	0.000	1	107.4237	4.833	3	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	4:4:4:1:	4:1:1:1:	4:	C[5]-4:C[5]-4:C-4:F-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:	C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(CH3)(F)	C(C[5]C[5]2F)(H)3	F(C[5]C[5]2C)	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(C[5]C[5]2F)(H)3	F(C[5]C[5]2C)	108.0290	0.000	1	108.0290	0.000	1	108.6425	0.753	2	107.4237	4.833	3	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	4:4:4:1:	4:1:1:1:	4:	C[5]-4:C[5]-4:C-4:F-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(CH3)(F)	C(C[5]C[5]2F)(H)3	F(C[5]C[5]2C)	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(C[5]C[5]2F)(H)3	F(C[5]C[5]2C)	109.2560	0.000	1	109.2560	0.000	1	108.6425	0.753	2	107.4237	4.833	3	107.2010	3.062	27	107.2010	3.062	27
474	490	830	0:SP3_SP-NON_SP3	C[5]	C	F	4:4:4:1:	4:3:1:1:	4:	C[5]-4:C[5]-4:C-4:F-1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:	C[5](C[5]C[5]HH)2(CCHH)(F)	C(C[5]C[5]2F)(CClC)(H)2	F(C[5]C[5]2C)	C[5](C[5]C[5]HH)2(CCHH)(F){4|H<1>}	C(C[5]C[5]2F)(CClC)(H)2	F(C[5]C[5]2C)	104.5740	0.000	1	104.5740	0.000	1	104.5740	0.000	1	104.5740	0.000	1	107.2010	3.062	27	107.2010	3.062	27
474	490	852	0:SP3_SP3_SP3	C[3x5,6]	C	P[3,5,5,6]	3:4:2:4:	4:4:4:4:	4:4:4:	P[3,5,5,6]-3:C[4x5]-4:P[5,6]-2:C-4:	C[3x5,6]-4:C-4:C-4:C-4:	C[3,5,5,6]-4:P[3,5,5]-4:C[3x5,6]-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(C[3x5,6]P[3,5,5,6]C[4x5]P[5,6])(CH3)3	P[3,5,5,6](C[3,5,5,6]P[3,5,5]P[3x5,6]C)(P[3,5,5]C[3,5,5,6]P[5,5]Cr)(C[3x5,6]C[4x5]P[5,6]C)	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[3x5,6]P[3,5,5,6]C[4x5]P[5,6])(CH3)3	P[3,5,5,6](C[3,5,5,6]P[3,5,5]P[3x5,6]C)(P[3,5,5]C[3,5,5,6]P[5,5]Cr)(C[3x5,6]C[4x5]P[5,6]C){1|C<3>,1|C<4>,1|O<1>}	107.9020	0.000	1	107.9020	0.000	1	107.9020	0.000	1	107.9020	0.000	1	107.9020	0.000	1	108.7707	3.428	6
474	490	852	0:SP3_SP3_SP3	C[5,3x6]	C	P[3,5,6,6]	3:4:2:4:	4:4:4:4:	3:4:4:	P[3,5,6,6]-3:P[5,6,6]-4:P[6,6]-2:C-4:	C[5,3x6]-4:C-4:C-4:C-4:	P[3,4,5]-3:C[3,4,6,6]-4:C[5,3x6]-4:	C[5,3x6](P[3,5,6,6]C[3,4,6,6]P[3,4,5])(P[5,6,6]C[4,5,6,6]ClO)(P[6,6]C[6,6])(CC3)	C(C[5,3x6]P[3,5,6,6]P[5,6,6]P[6,6])(CH3)3	P[3,5,6,6](P[3,4,5]C[3,4,6,6]C[4,5,6,6])(C[3,4,6,6]P[3,4,5]P[4,3x6]C)(C[5,3x6]P[5,6,6]P[6,6]C)	C[5,3x6](P[3,5,6,6]C[3,4,6,6]P[3,4,5])(P[5,6,6]C[4,5,6,6]ClO)(P[6,6]C[6,6])(CC3){1|P<3>,3|C<4>}	C(C[5,3x6]P[3,5,6,6]P[5,6,6]P[6,6])(CH3)3	P[3,5,6,6](P[3,4,5]C[3,4,6,6]C[4,5,6,6])(C[3,4,6,6]P[3,4,5]P[4,3x6]C)(C[5,3x6]P[5,6,6]P[6,6]C){1|Cl<1>,1|C<3>,1|C<4>,1|O<1>}	108.7290	0.000	1	108.7290	0.000	1	108.7290	0.000	1	108.7290	0.000	1	108.7290	0.000	1	108.7707	3.428	6
474	490	852	0:SP3_SP3_SP3	C[5,5,6,6]	C	P[3,5,6,6]	3:4:3:4:	4:4:4:4:	4:4:3:	P[3,5,6,6]-3:C[5,5,6,6]-4:P[5,6]-3:C-4:	C[5,5,6,6]-4:C-4:C-4:C-4:	C[3,5,6,6]-4:C[5,5,6,6]-4:P[3,6,6]-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)	C(C[5,5,6,6]C[5,5,6,6]P[3,5,6,6]P[5,6])(CH3)3	P[3,5,6,6](C[3,5,6,6]P[5,5,6,6]P[3,6,6]C)(C[5,5,6,6]C[5,5,6,6]P[5,6]C)(P[3,6,6]C[3,5,6,6]C[6,6])	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[3,5,6,6]P[5,6])(CH3)3	P[3,5,6,6](C[3,5,6,6]P[5,5,6,6]P[3,6,6]C)(C[5,5,6,6]C[5,5,6,6]P[5,6]C)(P[3,6,6]C[3,5,6,6]C[6,6]){1|C<3>,1|P<2>,2|C<4>,2|W<6>}	110.6170	0.000	1	110.6170	0.000	1	110.6170	0.000	1	110.6170	0.000	1	110.6170	0.000	1	108.7707	3.428	6
474	490	852	0:SP3_SP3_SP3	C[5,5]	C	P[3,5,5]	3:3:2:4:	4:4:4:4:	4:4:3:	P[3,5,5]-3:P[4,5]-3:P[5]-2:C-4:	C[5,5]-4:C-4:C-4:C-4:	C[3,5]-4:C[5,5]-4:P[3,5]-3:	C[5,5](P[3,5,5]C[3,5]P[3,5])(P[4,5]P[4,5]C[4])(P[5]C[5])(CC3)	C(C[5,5]P[3,5,5]P[4,5]P[5])(CH3)3	P[3,5,5](C[3,5]P[3,5]P[4,5]C)(C[5,5]P[4,5]P[5]C)(P[3,5]C[3,5]C[5])	C[5,5](P[3,5,5]C[3,5]P[3,5])(P[4,5]P[4,5]C[4])(P[5]C[5])(CC3){1|C<3>,3|C<4>}	C(C[5,5]P[3,5,5]P[4,5]P[5])(CH3)3	P[3,5,5](C[3,5]P[3,5]P[4,5]C)(C[5,5]P[4,5]P[5]C)(P[3,5]C[3,5]C[5]){1|C<4>,2|C<3>}	107.0100	0.303	2	107.0100	0.092	2	107.0100	0.092	2	107.0100	0.092	2	107.0100	0.092	2	108.7707	3.428	6
474	490	852	0:SP3_SP3_SP3	C[5]	C	P[3,5]	3:2:4:1:	4:4:4:4:	3:4:4:	P[3,5]-3:P[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:C-4:	P[3,5]-3:C[3]-4:C[5]-4:	C[5](P[3,5]P[3,5]C[3])(P[5]C[5])(CC3)(H)	C(C[5]P[3,5]P[5]H)(CH3)3	P[3,5](P[3,5]C[3]C[5])(C[3]P[3,5]CH)(C[5]P[5]CH)	C[5](P[3,5]P[3,5]C[3])(P[5]C[5])(CC3)(H){1|H<1>,2|C<4>}	C(C[5]P[3,5]P[5]H)(CH3)3	P[3,5](P[3,5]C[3]C[5])(C[3]P[3,5]CH)(C[5]P[5]CH){1|C<4>}	111.3560	0.000	1	111.3560	0.000	1	111.3560	0.000	1	111.3560	0.000	1	111.3560	0.000	1	108.7707	3.428	6
474	490	854	0:SP3_SP3_SP3	C[5,6]	C	N[6]	4:4:3:4:	4:1:1:1:	4:4:4:4:	C[5,6]-4:N[6]-4:C[5]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C[5,6](C[5,6]C[5]C[6]H)(N[6]C[6]CC)(C[5]C[5]O)(CH3)	C(C[5,6]C[5,6]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CH3)2	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(C[5,6]C[5,6]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CH3)2{1|O<1>,3|C<4>,3|H<1>}	109.2710	0.000	1	109.2710	0.000	1	109.2710	0.000	1	109.2710	0.000	1	108.1035	2.726	2	108.8597	3.078	3
474	490	854	0:SP3_SP3_SP3	C[5,6]	C	N[6]	4:4:4:4:	4:3:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:N[6]-4:C-4:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:C[6]-4: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(C[5,6]C[5,6]C[5]N[6])(CCH)(H)2	N[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(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(C[5,6]C[5,6]C[5]N[6])(CCH)(H)2	N[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(H)2{3|C<4>,5|H<1>}	106.9360	0.000	1	106.9360	0.000	1	106.9360	0.000	1	106.9360	0.000	1	108.1035	2.726	2	108.8597	3.078	3
474	490	854	0:SP3_SP3_SP3	C[5]	C	N[6]	4:4:3:4:	4:1:1:1:	4:4:4:1:	C[5]-4:N[6]-4:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[6]-4:C[6]-4:H-1:	C[5](C[5]C[6a]C[5]H)(N[6]C[6]2H)(C[5]C[5]O)(CH3)	C(C[5]C[5]2N[6])(H)3	N[6](C[5]C[5]2C)(C[6]C[6]HH)2(H)	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(C[5]C[5]2N[6])(H)3	N[6](C[5]C[5]2C)(C[6]C[6]HH)2(H){1|O<1>,1|O<2>,3|C<3>,5|H<1>}	110.3720	0.000	1	110.3720	0.000	1	110.3720	0.000	1	110.3720	0.000	1	110.3720	0.000	1	108.8597	3.078	3
474	490	856	0:SP3_SP2_SP3	C[5,6]	C	N[6]	3:3:3:4:	4:1:1:1:	4:4:3:	C[5,5,6]-3:C[5]-3:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:C[6]-4:C-3:	C[5,6](C[5,5,6]C[5,5,6]N[5])(C[5]C[5]O)(N[6]C[6]C)(CH3)	C(C[5,6]C[5,5,6]C[5]N[6])(H)3	N[6](C[5,6]C[5,5,6]C[5]C)(C[6]C[6]HH)(COO)	C[5,6](C[5,5,6]C[5,5,6]N[5])(C[5]C[5]O)(N[6]C[6]C)(CH3){2|C<4>,2|H<1>,3|C<3>}	C(C[5,6]C[5,5,6]C[5]N[6])(H)3	N[6](C[5,6]C[5,5,6]C[5]C)(C[6]C[6]HH)(COO){1|N<2>,1|O<1>,2|C<4>,2|H<1>}	116.5630	0.000	1	116.5630	0.000	1	116.5630	0.000	1	116.5630	0.000	1	110.9300	3.264	29	110.9300	3.264	29
474	490	856	0:SP3_SP2_SP3	C[5,6]	C	N[6]	3:3:4:4:	4:1:1:1:	3:4:1:	N[5,6]-3:N[6]-3:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[6,6a]-3:C[5,6]-4: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(C[5,6]N[5,6]C[5]N[6])(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]C)(H)	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[5,6]N[5,6]C[5]N[6])(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]C)(H){2|H<1>,3|C<3>,3|C<4>}	110.3930	0.000	1	110.3930	0.000	1	110.3930	0.000	1	110.3930	0.000	1	110.9300	3.264	29	110.9300	3.264	29
474	490	856	0:SP3_SP2_SP3	C[5,6]	C	N[6]	3:3:4:4:	4:1:1:1:	3:4:4:	N[5,6]-3:N[6]-3:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[6,6a]-3:C[5,6]-4:C-4:	C[5,6](N[5,6]C[6,6a]C[5])(N[6]C[6,6a]C)(C[5]C[5]HH)(CH3)	C(C[5,6]N[5,6]C[5]N[6])(H)3	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[5,6]N[5,6]C[5]C)(CC[6a]HH)	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(C[5,6]N[5,6]C[5]N[6])(H)3	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[5,6]N[5,6]C[5]C)(CC[6a]HH){2|C<4>,3|C<3>,3|H<1>}	111.0890	0.000	1	111.0890	0.000	1	111.0890	0.000	1	111.0890	0.000	1	110.9300	3.264	29	110.9300	3.264	29
474	490	856	0:SP3_SP2_SP3	C[5,6]	C	N[6]	3:4:3:4:	4:1:1:1:	4:3:1:	C[5,6,6a]-3:C[5]-4:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:C[6]-3: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(C[5,6]C[5,6,6a]C[5]N[6])(H)3	N[6](C[5,6]C[5,6,6a]C[5]C)(C[6]C[6]O)(H)	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(C[5,6]C[5,6,6a]C[5]N[6])(H)3	N[6](C[5,6]C[5,6,6a]C[5]C)(C[6]C[6]O)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	111.6137	0.314	3	111.6137	0.098	3	111.6137	0.098	3	110.9224	0.945	5	110.9300	3.264	29	110.9300	3.264	29
474	490	856	0:SP3_SP2_SP3	C[5,6]	C	N[6]	3:4:3:4:	4:1:1:1:	4:3:1:	N[5,6]-3:C[5]-4:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:C[6]-3: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(C[5,6]N[5,6]C[5]N[6])(H)3	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6,6a]O)(H)	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(C[5,6]N[5,6]C[5]N[6])(H)3	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6,6a]O)(H){2|C<3>,2|C<4>,2|H<1>}	109.8855	0.037	2	109.8855	0.001	2	109.8855	0.001	2	110.9224	0.945	5	110.9300	3.264	29	110.9300	3.264	29
474	490	856	0:SP3_SP2_SP3	C[5,6]	C	N[6]	3:4:3:4:	4:1:1:1:	4:4:3:	N[5,6]-3:C[5]-4:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:C[6]-4:C-3:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(N[6]C[6]C)(CH3)	C(C[5,6]N[5,6]C[5]N[6])(H)3	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]HH)(CCO)	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(C[5,6]N[5,6]C[5]N[6])(H)3	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]HH)(CCO){1|C<3>,2|C<4>,4|H<1>}	110.4040	0.000	1	110.4040	0.000	1	110.4040	0.000	1	110.4040	0.000	1	110.9300	3.264	29	110.9300	3.264	29
474	490	856	0:SP3_SP2_SP3	C[5,6]	C	N[6]	4:3:3:4:	4:1:1:1:	3:4:1:	C[5,6]-4:N[6]-3:C[5]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[6,6a]-3:C[5,6]-4: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(C[5,6]C[5,6]C[5]N[6])(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]C)(H)	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(C[5,6]C[5,6]C[5]N[6])(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]C)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	110.0990	0.000	1	110.0990	0.000	1	110.0990	0.000	1	110.0990	0.000	1	110.9300	3.264	29	110.9300	3.264	29
474	490	856	0:SP3_SP2_SP3	C[5,6]	C	N[6]	4:3:3:4:	4:1:1:1:	4:4:2:	C[5]-4:C[5,6]-3:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:C-4:N[6]-2:	C[5,6](C[5]C[6a]C[5]H)(C[5,6]C[5,6]O)(N[6]N[6]C)(CH3)	C(C[5,6]C[5,6]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(CC[6a]HH)(N[6]N[6])	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(C[5,6]C[5,6]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(CC[6a]HH)(N[6]N[6]){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	112.1660	0.325	2	112.1660	0.106	2	112.1660	0.106	2	112.1660	0.106	2	110.9300	3.264	29	110.9300	3.264	29
474	490	856	0:SP3_SP2_SP3	C[5,6]	C	N[6]	4:3:3:4:	4:1:1:1:	4:4:3:	C[5,5,6]-4:C[5]-3:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:C[6]-4:C-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)	C(C[5,6]C[5,5,6]C[5]N[6])(H)3	N[6](C[5,6]C[5,5,6]C[5]C)(C[6]C[6]HH)(COO)	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(C[5,6]C[5,5,6]C[5]N[6])(H)3	N[6](C[5,6]C[5,5,6]C[5]C)(C[6]C[6]HH)(COO){1|N<3>,1|O<1>,2|C<4>,3|H<1>}	114.4340	0.000	1	114.4340	0.000	1	114.4340	0.000	1	110.9655	24.061	2	110.9300	3.264	29	110.9300	3.264	29
474	490	856	0:SP3_SP2_SP3	C[5,6]	C	N[6]	4:3:3:4:	4:1:1:1:	4:4:3:	C[5,6]-4:C[5,6a]-3:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:C[6]-4:C-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)	C(C[5,6]C[5,6a]C[5,6]N[6])(H)3	N[6](C[5,6]C[5,6a]C[5,6]C)(C[6]C[6,6a]CH)(COO)	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(C[5,6]C[5,6a]C[5,6]N[6])(H)3	N[6](C[5,6]C[5,6a]C[5,6]C)(C[6]C[6,6a]CH)(COO){1|Br<1>,1|C<4>,4|C<3>}	107.4970	0.000	1	107.4970	0.000	1	107.4970	0.000	1	110.9655	24.061	2	110.9300	3.264	29	110.9300	3.264	29
474	490	856	0:SP3_SP2_SP3	C[5,6]	C	N[6]	4:4:3:4:	4:1:1:1:	4:3:1:	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]-4:C[6]-3:H-1:	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]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(C[6]N[6]H)(H)	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]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(C[6]N[6]H)(H){1|P<4>,2|H<1>,4|C<4>}	108.2165	0.412	2	108.2165	0.170	2	108.2165	0.170	2	108.2165	0.170	2	110.9300	3.264	29	110.9300	3.264	29
474	490	856	0:SP3_SP2_SP3	C[5,6]	C	N[6]	4:4:3:4:	4:1:1:1:	4:3:4:	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]-4:C[6]-3:C-4:	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]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(C[6]B[6,6]N[6])(CCHH)	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]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(C[6]B[6,6]N[6])(CCHH){2|H<1>,7|C<4>}	110.7675	0.168	2	110.6280	0.072	3	110.8549	1.033	13	110.8549	1.033	13	110.9300	3.264	29	110.9300	3.264	29
474	490	856	0:SP3_SP2_SP3	C[5,6]	C	N[6]	4:4:3:4:	4:1:1:1:	4:3:4:	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]-4:C[6]-3:C-4:	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]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(C[6]B[6,6]N[6])(CCHH)	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]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(C[6]B[6,6]N[6])(CCHH){3|H<1>,7|C<4>}	110.3490	0.000	1	110.6280	0.072	3	110.8549	1.033	13	110.8549	1.033	13	110.9300	3.264	29	110.9300	3.264	29
474	490	856	0:SP3_SP2_SP3	C[5,6]	C	N[6]	4:4:3:4:	4:1:1:1:	4:3:4:	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]-4:C[6]-3:C-4:	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]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(C[6]N[6]B)(CH3)	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]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(C[6]N[6]B)(CH3){2|H<1>,5|C<4>}	110.2070	0.000	1	110.2070	0.000	1	110.8549	1.033	13	110.8549	1.033	13	110.9300	3.264	29	110.9300	3.264	29
474	490	856	0:SP3_SP2_SP3	C[5,6]	C	N[6]	4:4:3:4:	4:1:1:1:	4:3:4:	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]-4:C[6]-3:C-4:	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]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(C[6]N[6]H)(CC[6a]HH)	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]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(C[6]N[6]H)(CC[6a]HH){2|H<1>,5|C<4>}	110.5466	1.291	5	110.5466	1.667	5	110.8549	1.033	13	110.8549	1.033	13	110.9300	3.264	29	110.9300	3.264	29
474	490	856	0:SP3_SP2_SP3	C[5,6]	C	N[6]	4:4:3:4:	4:1:1:1:	4:3:4:	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]-4:C[6]-3:C-4:	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]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(C[6]N[6]Ni)(CC[6a]HH)	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]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(C[6]N[6]Ni)(CC[6a]HH){2|H<1>,5|C<4>}	110.6360	0.000	1	110.6360	0.000	1	110.8549	1.033	13	110.8549	1.033	13	110.9300	3.264	29	110.9300	3.264	29
474	490	856	0:SP3_SP2_SP3	C[5,6]	C	N[6]	4:4:3:4:	4:1:1:1:	4:3:4:	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]-4:C[6]-3:C-4:	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]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(C[6]N[6]Pd)(CH3)	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]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(C[6]N[6]Pd)(CH3){1|C<3>,2|H<1>,4|C<4>}	111.8847	0.806	3	111.8847	0.650	3	110.8549	1.033	13	110.8549	1.033	13	110.9300	3.264	29	110.9300	3.264	29
474	490	856	0:SP3_SP3_SP3	C[5,6,6]	C	N[6,6]	4:4:3:4:	4:4:1:1:	4:4:4:	C[3,5,6]-4:C[5,6]-4:N[6,6]-3:C-4:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6]-4:C[6]-4:	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(C[5,6,6]C[3,5,6]C[5,6]N[6,6])(CCCH)(H)2	N[6,6](C[5,6,6]C[3,5,6]C[5,6]C)(C[6]C[6]HH)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(C[5,6,6]C[3,5,6]C[5,6]N[6,6])(CCCH)(H)2	N[6,6](C[5,6,6]C[3,5,6]C[5,6]C)(C[6]C[6]HH)2{1|C<3>,4|C<4>,4|H<1>}	111.5300	0.000	1	111.5300	0.000	1	111.5300	0.000	1	111.5300	0.000	1	111.5300	0.000	1	110.7935	6.251	17
474	490	856	0:SP3_SP3_SP3	C[5,6]	C	N[6,6]	3:4:2:4:	4:1:1:1:	4:4:4:	N[6,6]-3:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[6,6]-4:C[5,6]-4:C[6]-4:	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(C[5,6]C[5,6]N[6,6]O[5])(H)3	N[6,6](C[6,6]C[5a,6]C[6]H)(C[5,6]C[5,6]O[5]C)(C[6]C[6]HH)	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(C[5,6]C[5,6]N[6,6]O[5])(H)3	N[6,6](C[6,6]C[5a,6]C[6]H)(C[5,6]C[5,6]O[5]C)(C[6]C[6]HH){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	115.2115	0.152	2	115.2115	0.023	2	115.2115	0.023	2	115.2115	0.023	2	115.2115	0.023	2	110.7935	6.251	17
474	490	856	0:SP3_SP3_SP3	C[5,6]	C	N[6]	2:4:3:4:	4:4:1:1:	4:3:2:	O[5,6]-2:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:O-2:	C[5,6](O[5,6]C[5,6])(C[5]C[5]HO)(N[6]C[6]O)(CCHH)	C(C[5,6]O[5,6]C[5]N[6])(CCHH)(H)2	N[6](C[5,6]O[5,6]C[5]C)(C[6]C[6]O)(OC)	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(C[5,6]O[5,6]C[5]N[6])(CCHH)(H)2	N[6](C[5,6]O[5,6]C[5]C)(C[6]C[6]O)(OC){1|H<1>,1|O<2>,4|C<4>}	111.6040	0.000	1	111.6040	0.000	1	111.6040	0.000	1	111.6040	0.000	1	110.1098	4.144	14	110.7935	6.251	17
474	490	856	0:SP3_SP3_SP3	C[5,6]	C	N[6]	3:3:4:4:	4:1:1:1:	3:4:1:	C[5,6]-3:N[6]-3:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[6,6a]-3:C[5,6]-4: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(C[5,6]C[5,6]C[5]N[6])(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]C)(H)	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(C[5,6]C[5,6]C[5]N[6])(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]C)(H){2|C<4>,3|C<3>,3|H<1>}	110.1900	0.000	1	110.1900	0.000	1	110.1900	0.000	1	111.1030	1.667	2	110.1098	4.144	14	110.7935	6.251	17
474	490	856	0:SP3_SP3_SP3	C[5,6]	C	N[6]	3:3:4:4:	4:1:1:1:	3:4:1:	N[5,6]-3:N[6]-3:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[6,6a]-3:C[5,6]-4: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(C[5,6]N[5,6]C[5]N[6])(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]C)(H)	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(C[5,6]N[5,6]C[5]N[6])(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]C)(H){2|C<4>,3|C<3>,3|H<1>}	112.0160	0.000	1	112.0160	0.000	1	112.0160	0.000	1	111.1030	1.667	2	110.1098	4.144	14	110.7935	6.251	17
474	490	856	0:SP3_SP3_SP3	C[5,6]	C	N[6]	3:4:3:4:	4:1:1:1:	4:3:1:	C[5,6a]-3:C[5,6]-4:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:C[6,6a]-3: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(C[5,6]C[5,6a]C[5,6]N[6])(H)3	N[6](C[5,6]C[5,6a]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(H)	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(C[5,6]C[5,6a]C[5,6]N[6])(H)3	N[6](C[5,6]C[5,6a]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,3|H<1>,4|C<3>}	108.7000	0.000	1	108.7000	0.000	1	108.7000	0.000	1	108.7000	0.000	1	110.1098	4.144	14	110.7935	6.251	17
474	490	856	0:SP3_SP3_SP3	C[5,6]	C	N[6]	3:4:3:4:	4:1:1:1:	4:3:2:	C[5,6,6a]-3:C[5]-4:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:C[6]-3:O-2:	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(C[5,6]C[5,6,6a]C[5]N[6])(H)3	N[6](C[5,6]C[5,6,6a]C[5]C)(C[6]C[6]O)(OC)	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(C[5,6]C[5,6,6a]C[5]N[6])(H)3	N[6](C[5,6]C[5,6,6a]C[5]C)(C[6]C[6]O)(OC){1|O<2>,2|C<3>,4|H<1>}	111.8385	0.250	2	111.8385	0.062	2	111.8385	0.062	2	111.5683	0.250	3	110.1098	4.144	14	110.7935	6.251	17
474	490	856	0:SP3_SP3_SP3	C[5,6]	C	N[6]	3:4:3:4:	4:1:1:1:	4:3:2:	C[5,6a]-3:C[5,6]-4:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:C[6]-3:O-2:	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(C[5,6]C[5,6a]C[5,6]N[6])(H)3	N[6](C[5,6]C[5,6a]C[5,6]C)(C[6]N[5a,6]O)(OC)	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(C[5,6]C[5,6a]C[5,6]N[6])(H)3	N[6](C[5,6]C[5,6a]C[5,6]C)(C[6]N[5a,6]O)(OC){1|H<1>,1|N<3>,4|C<3>}	111.0280	0.000	1	111.0280	0.000	1	111.0280	0.000	1	111.5683	0.250	3	110.1098	4.144	14	110.7935	6.251	17
474	490	856	0:SP3_SP3_SP3	C[5,6]	C	N[6]	3:4:3:4:	4:1:1:1:	4:4:3:	N[5,6]-3:C[5]-4:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:C[6]-4:C-3:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(N[6]C[6]C)(CH3)	C(C[5,6]N[5,6]C[5]N[6])(H)3	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]HH)(CCO)	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(C[5,6]N[5,6]C[5]N[6])(H)3	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]HH)(CCO){1|C<3>,2|H<1>,4|C<4>}	110.4750	0.000	1	110.4750	0.000	1	110.4750	0.000	1	110.4750	0.000	1	110.1098	4.144	14	110.7935	6.251	17
474	490	856	0:SP3_SP3_SP3	C[5,6]	C	N[6]	4:2:3:4:	4:4:1:1:	4:3:2:	C[3,5]-4:O[5,6]-2:N[6]-3:C-4:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:O-2:	C[5,6](C[3,5]C[3,5]O[3]H)(O[5,6]C[5,6])(N[6]C[6]O)(CCHH)	C(C[5,6]C[3,5]O[5,6]N[6])(CCHH)(H)2	N[6](C[5,6]C[3,5]O[5,6]C)(C[6]C[6]O)(OC)	C[5,6](C[3,5]C[3,5]O[3]H)(O[5,6]C[5,6])(N[6]C[6]O)(CCHH){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5,6]C[3,5]O[5,6]N[6])(CCHH)(H)2	N[6](C[5,6]C[3,5]O[5,6]C)(C[6]C[6]O)(OC){1|H<1>,1|O<2>,4|C<4>}	113.0360	0.000	1	113.0360	0.000	1	113.0360	0.000	1	113.0360	0.000	1	110.1098	4.144	14	110.7935	6.251	17
474	490	856	0:SP3_SP3_SP3	C[5,6]	C	N[6]	4:3:3:4:	4:1:1:1:	4:4:1:	C[5,5,6]-4:C[5]-3:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:C[6]-4: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(C[5,6]C[5,5,6]C[5]N[6])(H)3	N[6](C[5,6]C[5,5,6]C[5]C)(C[6]C[6]HH)(H)	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(C[5,6]C[5,5,6]C[5]N[6])(H)3	N[6](C[5,6]C[5,5,6]C[5]C)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,2|C<4>,3|H<1>}	109.6285	0.938	2	109.6285	0.880	2	109.6285	0.880	2	109.6285	0.880	2	110.1098	4.144	14	110.7935	6.251	17
474	490	856	0:SP3_SP3_SP3	C[5,6]	C	N[6]	4:4:3:4:	4:1:1:1:	3:4:1:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[6,6a]-3:C[5,6]-4: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(C[5,6]C[5,6]C[5]N[6])(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]C)(H)	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(C[5,6]C[5,6]C[5]N[6])(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]C)(H){1|C<4>,4|C<3>,4|H<1>}	108.6720	0.000	1	108.6720	0.000	1	108.6720	0.000	1	108.6720	0.000	1	110.1098	4.144	14	110.7935	6.251	17
474	490	856	0:SP3_SP3_SP3	C[5,6]	C	N[6]	4:4:3:4:	4:4:1:1:	4:4:1:	C[5,5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4: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(C[5,6]C[5,5,6]C[5]N[6])(CH3)(H)2	N[6](C[5,6]C[5,5,6]C[5]C)(C[6]C[6]HH)(H)	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(C[5,6]C[5,5,6]C[5]N[6])(CH3)(H)2	N[6](C[5,6]C[5,5,6]C[5]C)(C[6]C[6]HH)(H){1|C<3>,3|H<1>,4|C<4>}	106.4410	0.324	2	106.4410	0.105	2	106.4410	0.105	2	106.4410	0.105	2	110.1098	4.144	14	110.7935	6.251	17
474	490	863	0:SP3_SP2_SP3	C[5,6]	C	O	4:4:4:1:	4:1:1:1:	4:	C[5,5,6]-4:C[5,6,6]-4:C-4:O-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:	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]C[5,5,6]C[5,6,6]O)(H)3	O(C[5,6]C[5,5,6]C[5,6,6]C)	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]C[5,5,6]C[5,6,6]O)(H)3	O(C[5,6]C[5,5,6]C[5,6,6]C)	107.4990	0.000	1	107.4990	0.000	1	107.4990	0.000	1	107.4990	0.000	1	107.4990	0.000	1	108.3011	5.106	9
474	490	863	0:SP3_SP2_SP3	C[5]	C	O	3:2:4:1:	4:1:1:1:	4:	C[5,6a]-3:O[5]-2:C-4:O-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6,6a])(O[5]C[5])(CH3)(O)	C(C[5]C[5,6a]O[5]O)(H)3	O(C[5]C[5,6a]O[5]C)	C[5](C[5,6a]C[5,6a]C[6,6a])(O[5]C[5])(CH3)(O){1|O<1>,1|O<2>,2|C<3>}	C(C[5]C[5,6a]O[5]O)(H)3	O(C[5]C[5,6a]O[5]C)	108.1460	0.000	1	108.1460	0.000	1	108.1460	0.000	1	108.1460	0.000	1	108.4014	5.732	8	108.3011	5.106	9
474	490	863	0:SP3_SP2_SP3	C[5]	C	O	3:3:4:1:	4:4:1:1:	4:	C[5,6a]-3:N[5]-3:C-4:O-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCHH)(O)	C(C[5]C[5,6a]N[5]O)(CCHH)(H)2	O(C[5]C[5,6a]N[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCHH)(O){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6a]N[5]O)(CCHH)(H)2	O(C[5]C[5,6a]N[5]C)	107.2870	0.000	1	107.2870	0.000	1	107.2870	0.000	1	107.2870	0.000	1	108.4014	5.732	8	108.3011	5.106	9
474	490	863	0:SP3_SP2_SP3	C[5]	C	O	3:4:4:1:	4:1:1:1:	4:	C[5,6a]-3:C[5]-4:C-4:O-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]RuC)(CH3)(O)	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]RuC)(CH3)(O){1|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)	110.5730	0.000	1	110.5730	0.000	1	110.5730	0.000	1	110.5730	0.000	1	108.4014	5.732	8	108.3011	5.106	9
474	490	863	0:SP3_SP2_SP3	C[5]	C	O	4:2:4:1:	4:1:1:1:	4:	C[5]-4:O[5]-2:C-4:O-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:	C[5](C[5]C[5,5,6]HO)(O[5]C[5,6])(CH3)(O)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)	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(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)	107.2720	0.000	1	107.2720	0.000	1	107.2720	0.000	1	107.2720	0.000	1	108.4014	5.732	8	108.3011	5.106	9
474	490	863	0:SP3_SP2_SP3	C[5]	C	O	4:4:4:1:	4:1:1:1:	4:	C[5,6]-4:C[5]-4:C-4:O-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3)(O)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)	110.4390	0.000	1	110.4390	0.000	1	110.4390	0.000	1	110.4390	0.000	1	108.4014	5.732	8	108.3011	5.106	9
474	490	863	0:SP3_SP2_SP3	C[5]	C	O	4:4:4:1:	4:4:2:1:	4:	C[5]-4:C[5]-4:C-4:O-1:	C-4:C[5]-4:O-2:H-1:	C[5]-4:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(O)	C(CC[5,6,6]HH)(C[5]C[5]2O)(OH)(H)	O(C[5]C[5]2C)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(O){2|H<1>,2|O<2>}	C(CC[5,6,6]HH)(C[5]C[5]2O)(OH)(H)	O(C[5]C[5]2C)	109.0800	0.000	1	109.0800	0.000	1	109.0800	0.000	1	109.0800	0.000	1	108.4014	5.732	8	108.3011	5.106	9
474	490	863	0:SP3_SP2_SP3	C[5]	C	O	4:4:4:1:	4:4:4:4:	4:	C[5,6]-4:C[5]-4:C-4:O-1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:	C[5](C[5,6]C[6,6]O[5]O[6])(C[5]C[5]CC)(CC3)(O)	C(C[5]C[5,6]C[5]O)(CH3)3	O(C[5]C[5,6]C[5]C)	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[5,6]C[5]O)(CH3)3	O(C[5]C[5,6]C[5]C)	110.7680	0.000	1	110.7680	0.000	1	110.7680	0.000	1	107.2070	25.361	2	108.4014	5.732	8	108.3011	5.106	9
474	490	863	0:SP3_SP2_SP3	C[5]	C	O	4:4:4:1:	4:4:4:4:	4:	C[5]-4:C[5]-4:C-4:O-1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC3)(O)	C(C[5]C[5]2O)(CH3)3	O(C[5]C[5]2C)	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]2O)(CH3)3	O(C[5]C[5]2C)	103.6460	0.000	1	103.6460	0.000	1	103.6460	0.000	1	107.2070	25.361	2	108.4014	5.732	8	108.3011	5.106	9
474	490	871	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:3:	4:1:1:1:	4:2:1:	C[5,5]-4:C[5]-4:C-4:O-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-2:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CH3)(OHH)	C(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(HH)(H)	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(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(HH)(H)	107.4950	1.476	2	107.4950	2.180	2	107.4950	2.180	2	107.4950	2.180	2	107.4950	2.180	2	107.4950	2.180	2
474	490	872	0:SP3_SP3_SP3	C[5]	C	Si[3]	4:3:3:4:	4:1:1:1:	4:4:4:4:	Si[3]-4:C[5]-3:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:Si-4:	C[5](Si[3]C[3]2Si)(C[5]C[5]C)2(CH3)	C(C[5]Si[3]C[5]2)(H)3	Si[3](C[3]C[3]HH)2(C[5]C[5]2C)(SiSi3)	C[5](Si[3]C[3]2Si)(C[5]C[5]C)2(CH3){2|C<4>,4|H<1>}	C(C[5]Si[3]C[5]2)(H)3	Si[3](C[3]C[3]HH)2(C[5]C[5]2C)(SiSi3){2|C<3>,2|C<4>}	110.0900	0.000	1	110.0900	0.000	1	110.0900	0.000	1	110.0900	0.000	1	110.0900	0.000	1	110.0900	0.000	1
474	490	878	0:SP3_SP-NON_SP3	C[5]	C	Ga[4]	4:3:3:4:	4:1:1:1:	3:4:2:2:	Ga[4]-4:C[5]-3:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[6a]-3:C[5]-4:Cl[4]-2:Cl[4]-2:	C[5](Ga[4]C[6a]Cl[4]2)(C[5]C[5]C)2(CH3)	C(C[5]Ga[4]C[5]2)(H)3	Ga[4](C[6a]C[6a]2)(C[5]C[5]2C)(Cl[4]Ga[4])2	C[5](Ga[4]C[6a]Cl[4]2)(C[5]C[5]C)2(CH3){1|Ga<4>,2|C<3>,2|C<4>}	C(C[5]Ga[4]C[5]2)(H)3	Ga[4](C[6a]C[6a]2)(C[5]C[5]2C)(Cl[4]Ga[4])2{2|F<1>,3|C<4>,5|C<3>}	114.7075	0.742	2	114.7075	0.550	2	114.7075	0.550	2	114.7075	0.550	2	115.9361	11.674	11	115.9361	11.674	11
474	490	878	0:SP3_SP-NON_SP3	C[5]	C	Ga[4]	4:3:3:4:	4:1:1:1:	4:3:3:3:	Ga[4]-4:C[5]-3:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N[4]-3:N[4]-3:N-3:	C[5](Ga[4]N[4]2N)(C[5]C[5]C)2(CH3)	C(C[5]Ga[4]C[5]2)(H)3	Ga[4](C[5]C[5]2C)(N[4]Ga[4]N)2(NSi2)	C[5](Ga[4]N[4]2N)(C[5]C[5]C)2(CH3){1|Ga<4>,2|C<4>,2|N<2>}	C(C[5]Ga[4]C[5]2)(H)3	Ga[4](C[5]C[5]2C)(N[4]Ga[4]N)2(NSi2){1|N<3>,2|C<3>,3|C<4>}	112.1820	0.000	1	112.1820	0.000	1	112.1820	0.000	1	112.1820	0.000	1	115.9361	11.674	11	115.9361	11.674	11
474	490	878	0:SP3_SP-NON_SP3	C[5]	C	Ga[4]	4:3:3:4:	4:1:1:1:	4:4:2:2:	Ga[4]-4:C[5]-3:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:Cl[4]-2:Cl[4]-2:	C[5](Ga[4]Cl[4]2C[5])(C[5]C[5]C)2(CH3)	C(C[5]Ga[4]C[5]2)(H)3	Ga[4](C[5]C[5]2C)2(Cl[4]Ga[4])2	C[5](Ga[4]Cl[4]2C[5])(C[5]C[5]C)2(CH3){1|Ga<4>,2|C<3>,3|C<4>}	C(C[5]Ga[4]C[5]2)(H)3	Ga[4](C[5]C[5]2C)2(Cl[4]Ga[4])2{4|C<3>,6|C<4>}	114.2335	3.830	4	114.2335	14.671	4	114.2335	14.671	4	114.2335	14.671	4	115.9361	11.674	11	115.9361	11.674	11
474	490	878	0:SP3_SP-NON_SP3	C[5]	C	Ga[4]	4:3:3:4:	4:4:4:4:	4:2:2:1:	Ga[4]-4:C[5]-3:C[5]-3:C-4:	C[5]-4:C-4:C-4:C-4:	C[5]-4:Cl[4]-2:Cl[4]-2:Cl-1:	C[5](Ga[4]Cl[4]2Cl)(C[5]C[5]C)(C[5]C[5]H)(CC3)	C(C[5]Ga[4]C[5]2)(CH3)3	Ga[4](C[5]C[5]2C)(Cl[4]Ga[4])2(Cl)	C[5](Ga[4]Cl[4]2Cl)(C[5]C[5]C)(C[5]C[5]H)(CC3){1|Ga<4>,1|C<4>,1|H<1>}	C(C[5]Ga[4]C[5]2)(CH3)3	Ga[4](C[5]C[5]2C)(Cl[4]Ga[4])2(Cl){1|Cl<1>,1|H<1>,2|C<3>,2|C<4>}	119.6770	0.358	2	119.6770	0.128	2	119.6770	0.128	2	119.1915	0.359	4	115.9361	11.674	11	115.9361	11.674	11
474	490	878	0:SP3_SP-NON_SP3	C[5]	C	Ga[4]	4:3:3:4:	4:4:4:4:	4:2:2:1:	Ga[4]-4:C[5]-3:C[5]-3:C-4:	C[5]-4:C-4:C-4:C-4:	C[5]-4:I[4]-2:I[4]-2:I-1:	C[5](Ga[4]I[4]2I)(C[5]C[5]C)(C[5]C[5]H)(CC3)	C(C[5]Ga[4]C[5]2)(CH3)3	Ga[4](C[5]C[5]2C)(I[4]Ga[4])2(I)	C[5](Ga[4]I[4]2I)(C[5]C[5]C)(C[5]C[5]H)(CC3){1|Ga<4>,1|C<4>,1|H<1>}	C(C[5]Ga[4]C[5]2)(CH3)3	Ga[4](C[5]C[5]2C)(I[4]Ga[4])2(I){1|H<1>,1|I<1>,2|C<3>,2|C<4>}	118.7060	0.082	2	118.7060	0.007	2	118.7060	0.007	2	119.1915	0.359	4	115.9361	11.674	11	115.9361	11.674	11
474	490	880	0:SP3_SP3_SP3	C[5]	C	Si	3:3:4:4:	4:1:1:1:	4:4:4:4:	C[5,6a]-3:C[5,6a]-3:Si-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])2(SiC[5]CC)(CH3)	C(C[5]C[5,6a]2Si)(H)3	Si(C[5]C[5,6a]2Si)(C[5]C[5,6a]2C)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])2(SiC[5]CC)(CH3){2|H<1>,4|C<3>}	C(C[5]C[5,6a]2Si)(H)3	Si(C[5]C[5,6a]2Si)(C[5]C[5,6a]2C)(CH3)2	108.1290	0.000	1	108.1290	0.000	1	108.1290	0.000	1	108.1290	0.000	1	109.1536	7.338	9	109.1536	7.338	9
474	490	880	0:SP3_SP3_SP3	C[5]	C	Si	4:3:3:4:	4:1:1:1:	4:4:1:1:	Si-4:C[5]-3:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:Cl-1:Cl-1:	C[5](SiC[5]Cl2)(C[5]C[5]C)2(CH3)	C(C[5]C[5]2Si)(H)3	Si(C[5]C[5]N[5]H)(C[5]C[5]2C)(Cl)2	C[5](SiC[5]Cl2)(C[5]C[5]C)2(CH3){2|C<4>}	C(C[5]C[5]2Si)(H)3	Si(C[5]C[5]N[5]H)(C[5]C[5]2C)(Cl)2	110.0230	0.000	1	110.0230	0.000	1	110.0230	0.000	1	110.0230	0.000	1	109.1536	7.338	9	109.1536	7.338	9
474	490	880	0:SP3_SP3_SP3	C[5]	C	Si	4:3:3:4:	4:1:1:1:	4:4:3:4:	Si-4:C[5]-3:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:In-3:C-4:	C[5](SiC[5]InC)(C[5]C[5]C)2(CH3)	C(C[5]C[5]2Si)(H)3	Si(C[5]C[5]2C)2(InSiC)(CH3)	C[5](SiC[5]InC)(C[5]C[5]C)2(CH3){2|C<4>}	C(C[5]C[5]2Si)(H)3	Si(C[5]C[5]2C)2(InSiC)(CH3)	109.9910	4.089	4	109.9910	16.724	4	109.9910	16.724	4	109.9910	16.724	4	109.1536	7.338	9	109.1536	7.338	9
474	490	880	0:SP3_SP3_SP3	C[5]	C	Si	4:4:4:4:	4:1:1:1:	3:4:4:4:	C[5]-4:C[5]-4:Si-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[6a]-3:C[5]-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SiC[6a]CC)(CH3)	C(C[5]C[5]2Si)(H)3	Si(C[6a]C[6a]2)(C[5]C[5]2C)(CCCH)2	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]2Si)(H)3	Si(C[6a]C[6a]2)(C[5]C[5]2C)(CCCH)2	107.8370	0.000	1	107.8370	0.000	1	108.2565	0.352	2	108.2565	0.352	2	109.1536	7.338	9	109.1536	7.338	9
474	490	880	0:SP3_SP3_SP3	C[5]	C	Si	4:4:4:4:	4:1:1:1:	3:4:4:4:	C[5]-4:C[5]-4:Si-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[6a]-3:C[5]-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]N[5]HO)(SiC[6a]CC)(CH3)	C(C[5]C[5]2Si)(H)3	Si(C[6a]C[6a]2)(C[5]C[5]2C)(CH3)2	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]2Si)(H)3	Si(C[6a]C[6a]2)(C[5]C[5]2C)(CH3)2	108.6760	0.000	1	108.6760	0.000	1	108.2565	0.352	2	108.2565	0.352	2	109.1536	7.338	9	109.1536	7.338	9
474	490	880	0:SP3_SP3_SP3	C[5]	C	Si	4:4:4:4:	4:1:1:1:	4:4:4:4:	C[5]-4:C[5]-4:Si-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SiC3)(CH3)	C(C[5]C[5]2Si)(H)3	Si(C[5]C[5]2C)(CC[6a]CC)(CH3)2	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]2Si)(H)3	Si(C[5]C[5]2C)(CC[6a]CC)(CH3)2	107.7530	0.000	1	107.7530	0.000	1	107.7530	0.000	1	107.7530	0.000	1	109.1536	7.338	9	109.1536	7.338	9
474	490	881	0:SP3_SP3_SPD5	C[5]	C	Si[3,3]	5:3:3:4:	4:1:1:1:	5:2:2:4:3:	Si[3,3]-5:C[5]-3:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	Si[3,3]-5:O[3]-2:O[3]-2:C[5]-4:N-3:	C[5](Si[3,3]Si[3,3]O[3]2N)(C[5]C[5]C)2(CH3)	C(C[5]Si[3,3]C[5]2)(H)3	Si[3,3](Si[3,3]C[5]O[3]2N)(O[3]Si[3,3])2(C[5]C[5]2C)(NSi2)	C[5](Si[3,3]Si[3,3]O[3]2N)(C[5]C[5]C)2(CH3){1|N<3>,3|C<4>}	C(C[5]Si[3,3]C[5]2)(H)3	Si[3,3](Si[3,3]C[5]O[3]2N)(O[3]Si[3,3])2(C[5]C[5]2C)(NSi2){3|C<4>,4|C<3>}	110.6490	0.798	2	110.6490	0.636	2	110.6490	0.636	2	110.6490	0.636	2	110.6490	0.636	2	110.6490	0.636	2
474	490	882	0:SP3_SP3_SP3	C[3x5,6]	C	P[4,5,5,6,6]	3:4:3:4:	4:1:1:1:	4:4:4:	P[4,5,5,6,6]-3:C[3x5,6,6]-4:C[5,6]-3:C-4:	C[3x5,6]-4:H-1:H-1:H-1:	C[4,5,5,6,6]-4:P[4,5,3x6]-4:C[3x5,6]-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)	C(C[3x5,6]P[4,5,5,6,6]C[3x5,6,6]C[5,6])(H)3	P[4,5,5,6,6](C[4,5,5,6,6]C[5,5,6,6]C[4,5,6]C)(P[4,5,3x6]C[5,5,3x6]C[4,5,6]Cl)(C[3x5,6]C[3x5,6,6]C[5,6]C)	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]P[4,5,5,6,6]C[3x5,6,6]C[5,6])(H)3	P[4,5,5,6,6](C[4,5,5,6,6]C[5,5,6,6]C[4,5,6]C)(P[4,5,3x6]C[5,5,3x6]C[4,5,6]Cl)(C[3x5,6]C[3x5,6,6]C[5,6]C){3|C<3>,5|C<4>}	107.4300	0.000	1	107.4300	0.000	1	107.6117	1.267	3	107.6117	1.267	3	107.6117	1.267	3	108.8552	3.541	5
474	490	882	0:SP3_SP3_SP3	C[3x5,6]	C	P[4,5,5,6,6]	3:4:3:4:	4:1:1:1:	4:4:4:	P[4,5,5,6,6]-3:C[3x5,6,6]-4:C[5,6]-3:C-4:	C[3x5,6]-4:H-1:H-1:H-1:	C[4,5,5,6,6]-4:P[4,5,3x6]-4:C[3x5,6]-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)	C(C[3x5,6]P[4,5,5,6,6]C[3x5,6,6]C[5,6])(H)3	P[4,5,5,6,6](C[4,5,5,6,6]C[5,5,6,6]C[4,5,6]C)(P[4,5,3x6]C[5,5,3x6]C[4,5,6]Ga)(C[3x5,6]C[3x5,6,6]C[5,6]C)	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]P[4,5,5,6,6]C[3x5,6,6]C[5,6])(H)3	P[4,5,5,6,6](C[4,5,5,6,6]C[5,5,6,6]C[4,5,6]C)(P[4,5,3x6]C[5,5,3x6]C[4,5,6]Ga)(C[3x5,6]C[3x5,6,6]C[5,6]C){3|C<3>,5|C<4>}	108.8170	0.000	1	108.8170	0.000	1	107.6117	1.267	3	107.6117	1.267	3	107.6117	1.267	3	108.8552	3.541	5
474	490	882	0:SP3_SP3_SP3	C[3x5,6]	C	P[4,5,5,6,6]	3:4:3:4:	4:1:1:1:	4:4:4:	P[4,5,5,6,6]-3:C[3x5,6,6]-4:C[5,6]-3:C-4:	C[3x5,6]-4:H-1:H-1:H-1:	C[4,5,5,6,6]-4:P[4,5,3x6]-4:C[3x5,6]-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)	C(C[3x5,6]P[4,5,5,6,6]C[3x5,6,6]C[5,6])(H)3	P[4,5,5,6,6](C[4,5,5,6,6]C[5,5,6,6]C[4,5,6]C)(P[4,5,3x6]C[5,5,3x6]C[4,5,6]I)(C[3x5,6]C[3x5,6,6]C[5,6]C)	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]P[4,5,5,6,6]C[3x5,6,6]C[5,6])(H)3	P[4,5,5,6,6](C[4,5,5,6,6]C[5,5,6,6]C[4,5,6]C)(P[4,5,3x6]C[5,5,3x6]C[4,5,6]I)(C[3x5,6]C[3x5,6,6]C[5,6]C){3|C<3>,5|C<4>}	106.5880	0.000	1	106.5880	0.000	1	107.6117	1.267	3	107.6117	1.267	3	107.6117	1.267	3	108.8552	3.541	5
474	490	882	0:SP3_SP3_SP3	C[5,5]	C	P[4,5]	3:3:2:4:	4:4:4:4:	4:3:3:	P[3,5,5]-3:P[4,5]-3:P[5]-2:C-4:	C[5,5]-4:C-4:C-4:C-4:	C[5,5]-4:P[4,5]-3:C[4]-3:	C[5,5](P[3,5,5]C[3,5]P[3,5])(P[4,5]P[4,5]C[4])(P[5]C[5])(CC3)	C(C[5,5]P[3,5,5]P[4,5]P[5])(CH3)3	P[4,5](C[5,5]P[3,5,5]P[5]C)(P[4,5]C[3,5]C[4])(C[4]C[4]C)	C[5,5](P[3,5,5]C[3,5]P[3,5])(P[4,5]P[4,5]C[4])(P[5]C[5])(CC3){1|C<3>,3|C<4>}	C(C[5,5]P[3,5,5]P[4,5]P[5])(CH3)3	P[4,5](C[5,5]P[3,5,5]P[5]C)(P[4,5]C[3,5]C[4])(C[4]C[4]C){1|C<3>,1|P<3>,2|C<4>}	110.7205	0.176	2	110.7205	0.031	2	110.7205	0.031	2	110.7205	0.031	2	110.7205	0.031	2	108.8552	3.541	5
474	490	887	0:SP3_SP3_SP3	C[5]	C	S	4:3:3:4:	4:1:1:1:	3:4:1:	C[5]-4:C[5]-3:S-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[6a]-3:C[5]-4:O-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(SC[6a]O)(CH3)	C(C[5]C[5]2S)(H)3	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]HO)(C[5]O[5]O)(SC[6a]O)(CH3){1|C<4>,1|H<1>}	C(C[5]C[5]2S)(H)3	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)	111.0230	0.000	1	111.0230	0.000	1	111.0230	0.000	1	111.0230	0.000	1	111.0230	0.000	1	111.0230	0.000	1
474	490	891	0:SP3_SP2_SP3	C[5,6]	C	S[5]	3:4:2:4:	4:1:1:1:	3:4:	C[5,6]-3:C[5,6]-4:S[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6a]-3:C[5,6]-4:	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	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)	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	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	108.7505	0.551	4	108.7505	0.303	4	108.7505	0.303	4	108.7505	0.303	4	108.6052	1.853	23	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5,6]	C	S[5]	3:4:2:4:	4:4:4:1:	3:4:	C[5,6]-3:C[5,6]-4:S[5]-2:C-4:	C[5,6]-4:C-4:C-4:H-1:	C[5,6a]-3:C[5,6]-4:	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])(CH3)2(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)	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])(CH3)2(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	110.6705	0.986	2	110.6705	0.973	2	110.6705	0.973	2	110.6705	0.973	2	108.6052	1.853	23	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5,6]	C	S[5]	4:3:2:4:	4:1:1:1:	4:3:	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]-4:C[5]-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)	C(C[5,6]C[5,6]2S[5])(H)3	S[5](C[5,6]C[5,6]2C)(C[5]C[5]C)	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	S[5](C[5,6]C[5,6]2C)(C[5]C[5]C){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	108.6265	0.030	2	108.6265	0.001	2	108.0603	1.648	14	108.0603	1.648	14	108.6052	1.853	23	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5,6]	C	S[5]	4:3:2:4:	4:1:1:1:	4:3:	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]-4:C[5]-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)	C(C[5,6]C[5,6]2S[5])(H)3	S[5](C[5,6]C[5,6]2C)(C[5]C[5]Fe)	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	S[5](C[5,6]C[5,6]2C)(C[5]C[5]Fe){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	109.1395	1.091	2	109.1395	1.190	2	108.0603	1.648	14	108.0603	1.648	14	108.6052	1.853	23	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5,6]	C	S[5]	4:3:2:4:	4:1:1:1:	4:3:	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]-4:C[5]-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)	C(C[5,6]C[5,6]2S[5])(H)3	S[5](C[5,6]C[5,6]2C)(C[5]C[5]Ru)	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	S[5](C[5,6]C[5,6]2C)(C[5]C[5]Ru){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	108.3810	0.725	2	108.3810	0.526	2	108.0603	1.648	14	108.0603	1.648	14	108.6052	1.853	23	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5,6]	C	S[5]	4:3:2:4:	4:1:1:1:	4:3:	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]-4:C[5]-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)	C(C[5,6]C[5,6]2S[5])(H)3	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]C[5])	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	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]C[5]){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	107.9168	0.478	4	107.1502	1.593	6	108.0603	1.648	14	108.0603	1.648	14	108.6052	1.853	23	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5,6]	C	S[5]	4:3:2:4:	4:1:1:1:	4:3:	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]-4:C[5]-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)	C(C[5,6]C[5,6]2S[5])(H)3	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]C[5])	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])(H)3	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]C[5]){1|S<2>,2|C<4>,4|C<3>}	105.6170	0.475	2	107.1502	1.593	6	108.0603	1.648	14	108.0603	1.648	14	108.6052	1.853	23	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5,6]	C	S[5]	4:3:2:4:	4:1:1:1:	4:3:	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]-4:C[5]-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)	C(C[5,6]C[5,6]2S[5])(H)3	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]N[5])	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	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]N[5]){1|C<4>,1|S<2>,4|C<3>}	107.7240	0.000	1	108.8245	2.422	2	108.0603	1.648	14	108.0603	1.648	14	108.6052	1.853	23	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5,6]	C	S[5]	4:3:2:4:	4:1:1:1:	4:3:	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]-4:C[5]-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)	C(C[5,6]C[5,6]2S[5])(H)3	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]N[5])	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	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]N[5]){1|C<4>,1|S<2>,4|C<3>}	109.9250	0.000	1	108.8245	2.422	2	108.0603	1.648	14	108.0603	1.648	14	108.6052	1.853	23	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5,6]	C	S[5]	4:3:2:4:	4:4:1:1:	4:3:	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]-4:C[5]-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)	C(C[5,6]C[5,6]2S[5])(CH3)(H)2	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]C[5])	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	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]C[5]){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	109.0265	0.200	2	109.0265	0.040	2	109.0265	0.040	2	109.0265	0.040	2	108.6052	1.853	23	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5,6]	C	S[5]	4:4:2:4:	4:1:1:1:	4:3:	C[5,6]-4:C[6]-4:S[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:	C[5,6](C[5,6]C[6]N[5]O)(C[6]C[6a]C[6]H)(S[5]C[5])(CH3)	C(C[5,6]C[5,6]C[6]S[5])(H)3	S[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]S)	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(C[5,6]C[5,6]C[6]S[5])(H)3	S[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]S){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	110.6800	0.000	1	110.6800	0.000	1	110.6800	0.000	1	110.6800	0.000	1	108.6052	1.853	23	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	2:2:4:1:	3:4:4:1:	3:4:	S[5]-2:S[5]-2:C-4:H-1:	C[5a]-3:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:	C[5](S[5]C[5,6a])2(CC[5a]CH)(H)	C(C[5a]N[5a]O[5a])(C[5]S[5]2H)(CC[6a]CH)(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)	C[5](S[5]C[5,6a])2(CC[5a]CH)(H){2|C<3>}	C(C[5a]N[5a]O[5a])(C[5]S[5]2H)(CC[6a]CH)(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH){1|H<1>,2|C<3>}	114.1285	1.296	2	114.1285	1.680	2	114.1285	1.680	2	114.1285	1.680	2	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	2:2:4:4:	4:1:1:1:	3:4:	S[5]-2:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-4:	C[5](S[5]C[5,6a])2(CH3)2	C(C[5]S[5]2C)(H)3	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)	C[5](S[5]C[5,6a])2(CH3)2{2|C<3>}	C(C[5]S[5]2C)(H)3	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC){1|C<4>,2|C<3>}	109.8759	1.391	12	109.9038	1.214	31	109.9796	1.072	39	109.9796	1.072	39	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	2:2:4:4:	4:1:1:1:	3:4:	S[5]-2:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-4:	C[5](S[5]C[5,6a])2(CH3)2	C(C[5]S[5]2C)(H)3	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)	C[5](S[5]C[5,6a])2(CH3)2{2|C<3>}	C(C[5]S[5]2C)(H)3	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC){1|I<1>,2|C<3>}	109.9311	1.111	11	109.9038	1.214	31	109.9796	1.072	39	109.9796	1.072	39	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	2:2:4:4:	4:1:1:1:	3:4:	S[5]-2:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-4:	C[5](S[5]C[5,6a])2(CH3)2	C(C[5]S[5]2C)(H)3	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)	C[5](S[5]C[5,6a])2(CH3)2{2|C<3>}	C(C[5]S[5]2C)(H)3	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC){3|C<3>}	109.9081	0.629	8	109.9038	1.214	31	109.9796	1.072	39	109.9796	1.072	39	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	2:2:4:4:	4:1:1:1:	3:4:	S[5]-2:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-4:	C[5](S[5]C[5,6a])2(CHHO)(CH3)	C(C[5]S[5]2C)(H)3	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)	C[5](S[5]C[5,6a])2(CHHO)(CH3){2|C<3>}	C(C[5]S[5]2C)(H)3	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC){1|H<1>,2|C<3>}	110.2735	0.701	8	110.2735	0.491	8	109.9796	1.072	39	109.9796	1.072	39	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	2:2:4:4:	4:2:1:1:	3:4:	S[5]-2:S[5]-2:C-4:C-4:	C[5]-4:O-2:H-1:H-1:	C[5,6a]-3:C[5]-4:	C[5](S[5]C[5,6a])2(CHHO)(CH3)	C(C[5]S[5]2C)(OH)(H)2	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)	C[5](S[5]C[5,6a])2(CHHO)(CH3){2|C<3>}	C(C[5]S[5]2C)(OH)(H)2	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC){1|H<1>,2|C<3>}	109.0673	1.979	8	109.0673	3.915	8	109.0673	3.915	8	109.0673	3.915	8	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	2:2:4:4:	4:4:1:1:	3:4:	S[5]-2:S[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:	C[5](S[5]C[5,6a])2(CCHH)2	C(C[5]S[5]2C)(CCHH)(H)2	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)	C[5](S[5]C[5,6a])2(CCHH)2{2|C<3>}	C(C[5]S[5]2C)(CCHH)(H)2	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC){1|I<1>,2|C<3>}	109.2525	1.258	8	109.2525	1.582	8	109.2525	1.582	8	109.2525	1.582	8	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	2:2:4:4:	4:4:1:1:	4:3:	N[5]-2:S[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:	C[5](N[5]N[5])(S[5]C[5])(CCHH)2	C(C[5]N[5]S[5]C)(CCHH)(H)2	S[5](C[5]N[5]CC)(C[5]N[5]N)	C[5](N[5]N[5])(S[5]C[5])(CCHH)2{1|N<2>}	C(C[5]N[5]S[5]C)(CCHH)(H)2	S[5](C[5]N[5]CC)(C[5]N[5]N)	111.5715	0.861	2	111.5715	0.741	2	111.5715	0.741	2	111.5715	0.741	2	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:2:4:	4:3:1:1:	3:4:	C[6a]-3:S[5]-2:S[5]-2:C-4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-3:C[5]-4:	C[5](C[6a]C[6a]2)(S[5]C[5,5])2(CC[6a]HH)	C(C[5]C[6a]S[5]2)(C[6a]C[6a]2)(H)2	S[5](C[5,5]C[5,5]S[5])(C[5]C[6a]S[5]C)	C[5](C[6a]C[6a]2)(S[5]C[5,5])2(CC[6a]HH){2|C<3>,2|H<1>,2|S<2>}	C(C[5]C[6a]S[5]2)(C[6a]C[6a]2)(H)2	S[5](C[5,5]C[5,5]S[5])(C[5]C[6a]S[5]C){1|S<2>,3|C<3>}	109.1350	0.550	2	109.1350	0.303	2	109.1350	0.303	2	109.1350	0.303	2	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:4:1:	4:1:1:1:	3:4:	C[5]-3:S[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5,5a]-3:C[5]-4:	C[5](C[5]N[5,5a]O)(S[5]C[5,5a])(CH3)(H)	C(C[5]C[5]S[5]H)(H)3	S[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)	C[5](C[5]N[5,5a]O)(S[5]C[5,5a])(CH3)(H){2|C<3>}	C(C[5]C[5]S[5]H)(H)3	S[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH){1|N<2>,1|O<1>,2|C<3>}	113.0540	0.000	1	113.0540	0.000	1	113.0540	0.000	1	113.0540	0.000	1	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:4:1:	4:1:1:1:	4:3:	C[5]-3:S[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]C[5]O)(S[5]C[5])(CH3)(H)	C(C[5]C[5]S[5]H)(H)3	S[5](C[5]C[5]CH)(C[5]C[5]O)	C[5](C[5]C[5]O)(S[5]C[5])(CH3)(H){1|C<4>,1|O<1>}	C(C[5]C[5]S[5]H)(H)3	S[5](C[5]C[5]CH)(C[5]C[5]O){1|C<4>,1|O<2>}	111.6830	0.000	1	111.6830	0.000	1	112.4290	1.113	2	112.4290	1.113	2	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:4:1:	4:1:1:1:	4:3:	C[5]-3:S[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]O)(S[5]C[5])(CH3)(H)	C(C[5]C[5]S[5]H)(H)3	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](C[5]N[5]O)(S[5]C[5])(CH3)(H){1|C<3>,1|S<1>}	C(C[5]C[5]S[5]H)(H)3	S[5](C[5]C[5]CH)(C[5]N[5]S){1|C<3>,1|O<1>}	113.1750	0.000	1	113.1750	0.000	1	112.4290	1.113	2	112.4290	1.113	2	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:4:1:	4:3:1:1:	4:3:	C[5]-3:S[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]O)(S[5]C[5])(CCHH)(H)	C(C[5]C[5]S[5]H)(CNO)(H)2	S[5](C[5]C[5]CH)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<2>}	C(C[5]C[5]S[5]H)(CNO)(H)2	S[5](C[5]C[5]CH)(C[5]N[5]N){1|C<3>,1|O<1>}	113.6450	0.000	1	113.2100	0.378	2	113.4517	0.364	3	113.4517	0.364	3	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:4:1:	4:3:1:1:	4:3:	C[5]-3:S[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]O)(S[5]C[5])(CCHH)(H)	C(C[5]C[5]S[5]H)(CNO)(H)2	S[5](C[5]C[5]CH)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(CCHH)(H){1|C<4>,1|N<2>}	C(C[5]C[5]S[5]H)(CNO)(H)2	S[5](C[5]C[5]CH)(C[5]N[5]N){1|C<4>,1|O<1>}	112.7750	0.000	1	113.2100	0.378	2	113.4517	0.364	3	113.4517	0.364	3	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:4:1:	4:3:1:1:	4:3:	C[5]-3:S[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]O)(S[5]C[5])(CCHH)(H)	C(C[5]C[5]S[5]H)(COO)(H)2	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](C[5]N[5]O)(S[5]C[5])(CCHH)(H){1|C<4>,1|S<1>}	C(C[5]C[5]S[5]H)(COO)(H)2	S[5](C[5]C[5]CH)(C[5]N[5]S){1|C<4>,1|O<1>}	113.9350	0.000	1	113.9350	0.000	1	113.4517	0.364	3	113.4517	0.364	3	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:4:2:	4:1:1:1:	3:4:	C[5]-3:S[5]-2:C-4:O-2:	C[5]-4:Br-1:H-1:H-1:	C[5]-3:C[5]-4:	C[5](C[5]N[5]O)(S[5]C[5])(CBrHH)(OH)	C(C[5]C[5]S[5]O)(Br)(H)2	S[5](C[5]C[6a]N[5])(C[5]C[5]CO)	C[5](C[5]N[5]O)(S[5]C[5])(CBrHH)(OH){1|C<3>}	C(C[5]C[5]S[5]O)(Br)(H)2	S[5](C[5]C[6a]N[5])(C[5]C[5]CO){1|O<1>,2|C<3>}	112.5720	0.000	1	112.5720	0.000	1	112.5720	0.000	1	112.5720	0.000	1	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:4:3:	4:4:1:1:	4:3:	N[5]-3:S[5]-2:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CCH)	C(C[5]N[5]S[5]C)(CC[6a]CH)(H)2	S[5](C[5]N[5]CC)(C[5]N[5]N)	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CCH){1|N<3>}	C(C[5]N[5]S[5]C)(CC[6a]CH)(H)2	S[5](C[5]N[5]CC)(C[5]N[5]N){1|C<3>}	108.2840	0.000	1	108.2840	0.000	1	108.2840	0.000	1	108.2840	0.000	1	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:4:4:	4:1:1:1:	3:4:	C[5]-3:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-3:C[5]-4:	C[5](C[5]N[5]O)(S[5]C[5])(CH3)2	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5a]N[5])(C[5]C[5]CC)	C[5](C[5]N[5]O)(S[5]C[5])(CH3)2{1|C<3>}	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5a]N[5])(C[5]C[5]CC){1|N<2>,1|O<1>,1|S<2>}	110.8830	0.351	8	110.8830	0.124	8	110.8830	0.124	8	110.0675	2.469	11	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:4:4:	4:1:1:1:	3:4:	N[5]-3:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-4:	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(CH3)2	C(C[5]N[5]S[5]C)(H)3	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(CH3)2{2|C<3>}	C(C[5]N[5]S[5]C)(H)3	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC){1|B<3>,1|H<1>,2|C<3>}	107.3730	1.642	2	107.3730	2.696	2	107.8927	2.158	3	110.0675	2.469	11	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:4:4:	4:1:1:1:	3:4:	N[5]-3:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-4:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCHH)(CH3)	C(C[5]N[5]S[5]C)(H)3	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCHH)(CH3){2|C<3>}	C(C[5]N[5]S[5]C)(H)3	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC){2|C<3>,2|H<1>}	108.9320	0.000	1	108.9320	0.000	1	107.8927	2.158	3	110.0675	2.469	11	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:4:4:	4:1:1:1:	4:3:	C[5]-3:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]O)(S[5]C[5])(CH3)2	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5]CC)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(CH3)2{1|N<3>}	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5]CC)(C[5]N[5]N){1|O<1>}	110.7440	1.526	2	110.7440	2.328	2	110.7440	2.328	2	109.2682	2.078	6	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:4:4:	4:1:1:1:	4:3:	N[5]-3:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CH3)	C(C[5]N[5]S[5]C)(H)3	S[5](C[5]N[5]CC)(C[5]N[5]N)	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CH3){1|N<3>}	C(C[5]N[5]S[5]C)(H)3	S[5](C[5]N[5]CC)(C[5]N[5]N){1|C<3>}	108.0810	0.000	1	108.0810	0.000	1	108.5302	0.510	4	109.2682	2.078	6	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:4:4:	4:1:1:1:	4:3:	N[5]-3:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:	C[5](N[5]N[5]C)(S[5]C[5])(CCHN)(CH3)	C(C[5]N[5]S[5]C)(H)3	S[5](C[5]N[5]CC)(C[5]N[5]N)	C[5](N[5]N[5]C)(S[5]C[5])(CCHN)(CH3){1|N<3>}	C(C[5]N[5]S[5]C)(H)3	S[5](C[5]N[5]CC)(C[5]N[5]N){1|C<3>}	108.6270	0.000	1	108.6270	0.000	1	108.5302	0.510	4	109.2682	2.078	6	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:4:4:	4:1:1:1:	4:3:	N[5]-3:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:	C[5](N[5]N[5]C)(S[5]C[5])(CH3)2	C(C[5]N[5]S[5]C)(H)3	S[5](C[5]N[5]CC)(C[5]N[5]N)	C[5](N[5]N[5]C)(S[5]C[5])(CH3)2{1|N<3>}	C(C[5]N[5]S[5]C)(H)3	S[5](C[5]N[5]CC)(C[5]N[5]N){1|C<3>}	108.7065	1.121	2	108.7065	1.256	2	108.5302	0.510	4	109.2682	2.078	6	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:4:4:	4:4:1:1:	3:4:	N[5]-3:S[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCHH)(CH3)	C(C[5]N[5]S[5]C)(CC3)(H)2	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCHH)(CH3){2|C<3>}	C(C[5]N[5]S[5]C)(CC3)(H)2	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC){2|C<3>,2|H<1>}	114.9800	0.000	1	114.9800	0.000	1	114.9800	0.000	1	114.9800	0.000	1	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:4:4:	4:4:1:1:	4:3:	N[5]-3:S[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CH3)	C(C[5]N[5]S[5]C)(CC[6a]CH)(H)2	S[5](C[5]N[5]CC)(C[5]N[5]N)	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CH3){1|N<3>}	C(C[5]N[5]S[5]C)(CC[6a]CH)(H)2	S[5](C[5]N[5]CC)(C[5]N[5]N){1|C<3>}	110.4440	0.000	1	110.4440	0.000	1	110.4440	0.000	1	110.4440	0.000	1	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:2:4:4:	4:4:3:1:	4:3:	N[5]-3:S[5]-2:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]N[5]C)(S[5]C[5])(CCHN)(CH3)	C(C[5]N[5]S[5]C)(CC[6a]HH)(NCH)(H)	S[5](C[5]N[5]CC)(C[5]N[5]N)	C[5](N[5]N[5]C)(S[5]C[5])(CCHN)(CH3){1|N<3>}	C(C[5]N[5]S[5]C)(CC[6a]HH)(NCH)(H)	S[5](C[5]N[5]CC)(C[5]N[5]N){1|C<3>}	110.8940	0.000	1	110.8940	0.000	1	110.8940	0.000	1	110.8940	0.000	1	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:3:2:4:	4:1:1:1:	4:3:	C[6a]-3:N[5]-3:S[5]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(CH3)	C(C[5]C[6a]N[5]S[5])(H)3	S[5](C[5]C[6a]N[5]C)(C[5]N[5]N)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(CH3){1|N<3>,2|C<3>,2|H<1>}	C(C[5]C[6a]N[5]S[5])(H)3	S[5](C[5]C[6a]N[5]C)(C[5]N[5]N){3|C<3>}	107.1530	0.071	2	107.1530	0.005	2	107.1530	0.005	2	107.1530	0.005	2	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:3:2:4:	4:3:1:1:	3:4:	C[5a]-3:N[5]-3:S[5]-2:C-4:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:	C[5](C[5a]N[5a]S[5a])(N[5]C[5,6a]C)(S[5]C[5,6a])(CCHH)	C(C[5]C[5a]N[5]S[5])(CCH)(H)2	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)	C[5](C[5a]N[5a]S[5a])(N[5]C[5,6a]C)(S[5]C[5,6a])(CCHH){4|C<3>}	C(C[5]C[5a]N[5]S[5])(CCH)(H)2	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	111.1590	0.000	1	111.1590	0.000	1	111.1590	0.000	1	111.1590	0.000	1	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:3:4:2:	4:3:4:1:	4:3:	C[6a]-3:C[5]-3:C-4:S[5]-2:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:C[5]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]CH)(S[5]C[5])	C(C[5]C[6a]C[5]S[5])(C[6a]C[6a]2)(CHHN)(H)	S[5](C[5]C[6a]C[5]C)(C[5]N[5]O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]CH)(S[5]C[5]){1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[6a]C[5]S[5])(C[6a]C[6a]2)(CHHN)(H)	S[5](C[5]C[6a]C[5]C)(C[5]N[5]O){1|O<1>,3|C<3>}	110.9570	0.000	1	110.9570	0.000	1	110.9570	0.000	1	110.9570	0.000	1	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:4:2:1:	3:4:2:1:	4:3:	C[5]-3:C-4:S[5]-2:H-1:	C[5a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]O)(CC[5a]HO)(S[5]C[5])(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]S[5]H)(OH)(H)	S[5](C[5]C[5]CH)(C[5]N[5]O)	C[5](C[5]N[5]O)(CC[5a]HO)(S[5]C[5])(H){1|C<4>,1|O<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]S[5]H)(OH)(H)	S[5](C[5]C[5]CH)(C[5]N[5]O){1|C<4>,1|O<1>}	112.8495	1.115	2	112.8495	1.243	2	112.8495	1.243	2	112.8495	1.243	2	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:4:2:1:	4:3:1:1:	4:3:	C[5]-3:C-4:S[5]-2:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]C[5]O)(CC[6a]HH)(S[5]C[5])(H)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	S[5](C[5]C[5]CH)(C[5]C[5]N)	C[5](C[5]C[5]O)(CC[6a]HH)(S[5]C[5])(H){1|C<3>,1|N<3>}	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	S[5](C[5]C[5]CH)(C[5]C[5]N){1|C<3>,1|O<1>}	113.1410	1.742	2	113.1410	3.036	2	113.3342	0.642	6	113.3342	0.642	6	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:4:2:1:	4:3:1:1:	4:3:	C[5]-3:C-4:S[5]-2:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	S[5](C[5]C[5]CH)(C[5]N[5]N)	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H){1|C<4>,1|N<2>}	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	S[5](C[5]C[5]CH)(C[5]N[5]N){1|C<4>,1|O<1>}	113.3160	0.000	1	113.3160	0.000	1	113.3342	0.642	6	113.3342	0.642	6	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:4:2:1:	4:3:1:1:	4:3:	C[5]-3:C-4:S[5]-2:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	S[5](C[5]C[5]CH)(C[5]N[5]O)	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H){1|C<4>,1|O<1>}	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	S[5](C[5]C[5]CH)(C[5]N[5]O){1|C<4>,1|O<1>}	113.4650	0.000	1	113.4690	0.022	3	113.3342	0.642	6	113.3342	0.642	6	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:4:2:1:	4:3:1:1:	4:3:	C[5]-3:C-4:S[5]-2:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	S[5](C[5]C[5]CH)(C[5]N[5]O)	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H){1|H<1>,1|O<1>}	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	S[5](C[5]C[5]CH)(C[5]N[5]O){1|H<1>,1|O<1>}	113.4710	0.208	2	113.4690	0.022	3	113.3342	0.642	6	113.3342	0.642	6	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:4:2:1:	4:3:2:1:	4:3:	C[5]-3:C-4:S[5]-2:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]O)(CC[6a]HO)(S[5]C[5])(H)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(OH)(H)	S[5](C[5]C[5]CH)(C[5]N[5]O)	C[5](C[5]N[5]O)(CC[6a]HO)(S[5]C[5])(H){1|C<4>,1|O<1>}	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(OH)(H)	S[5](C[5]C[5]CH)(C[5]N[5]O){1|C<4>,1|O<1>}	113.4290	0.000	1	113.4290	0.000	1	113.4290	0.000	1	114.6775	3.118	2	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:4:2:1:	4:3:2:1:	4:3:	C[5]-3:C-4:S[5]-2:H-1:	C[5]-4:C[6a]-3:S-2:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]O)(CC[6a]HS)(S[5]C[5])(H)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(SC[6a])(H)	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](C[5]N[5]O)(CC[6a]HS)(S[5]C[5])(H){1|S<1>}	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(SC[6a])(H)	S[5](C[5]C[5]CH)(C[5]N[5]S){1|O<1>}	115.9260	0.000	1	115.9260	0.000	1	115.9260	0.000	1	114.6775	3.118	2	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:4:2:4:	4:1:1:1:	4:3:	C[5]-3:C-4:S[5]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]O)(CC[6a]CH)(S[5]C[5])(CH3)	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5]CC)(C[5]N[5]S)	C[5](C[5]N[5]O)(CC[6a]CH)(S[5]C[5])(CH3){1|C<3>,1|S<1>}	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5]CC)(C[5]N[5]S){1|C<3>,1|O<1>}	110.7520	0.000	1	110.7520	0.000	1	110.7520	0.000	1	110.7520	0.000	1	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	3:4:2:4:	4:3:4:1:	4:3:	C[5]-3:C-4:S[5]-2:C-4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]O)(CC[6a]CH)(S[5]C[5])(CH3)	C(C[5]C[5]S[5]C)(C[6a]C[6a]2)(CCHH)(H)	S[5](C[5]C[5]CC)(C[5]N[5]S)	C[5](C[5]N[5]O)(CC[6a]CH)(S[5]C[5])(CH3){1|C<3>,1|S<1>}	C(C[5]C[5]S[5]C)(C[6a]C[6a]2)(CCHH)(H)	S[5](C[5]C[5]CC)(C[5]N[5]S){1|C<3>,1|O<1>}	112.1270	0.000	1	112.1270	0.000	1	112.1270	0.000	1	112.1270	0.000	1	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	4:2:4:1:	4:1:1:1:	4:3:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)(H)	C(C[5]C[5]S[5]H)(H)3	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)(H){1|C<4>,1|S<1>}	C(C[5]C[5]S[5]H)(H)3	S[5](C[5]C[5]CH)(C[5]N[5]S){1|H<1>,2|C<4>}	111.6820	0.000	1	110.4400	3.085	2	110.8007	1.933	3	110.8007	1.933	3	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	4:2:4:1:	4:1:1:1:	4:3:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)(H)	C(C[5]C[5]S[5]H)(H)3	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)(H){1|H<1>,1|S<1>}	C(C[5]C[5]S[5]H)(H)3	S[5](C[5]C[5]CH)(C[5]N[5]S){1|C<4>,2|H<1>}	109.1980	0.000	1	110.4400	3.085	2	110.8007	1.933	3	110.8007	1.933	3	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	4:2:4:1:	4:1:1:1:	4:3:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]HH)(S[5]C[5])(CH3)(H)	C(C[5]C[5]S[5]H)(H)3	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](C[5]N[5]HH)(S[5]C[5])(CH3)(H){1|S<2>}	C(C[5]C[5]S[5]H)(H)3	S[5](C[5]C[5]CH)(C[5]N[5]S){2|H<1>}	111.5220	0.000	1	111.5220	0.000	1	110.8007	1.933	3	110.8007	1.933	3	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	4:2:4:1:	4:2:1:1:	4:3:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]HH)(S[5]C[5])(CHHO)(H)	C(C[5]C[5]S[5]H)(OH)(H)2	S[5](C[5]C[5]CH)(C[5]N[5]N)	C[5](C[5]N[5]HH)(S[5]C[5])(CHHO)(H){1|N<2>,1|S<4>}	C(C[5]C[5]S[5]H)(OH)(H)2	S[5](C[5]C[5]CH)(C[5]N[5]N){1|S<4>,2|H<1>}	110.2480	0.000	1	110.2480	0.000	1	109.3125	1.750	2	109.3125	1.750	2	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	4:2:4:1:	4:2:1:1:	4:3:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]S[5]HH)(S[5]C[5])(CHHO)(H)	C(C[5]C[5]S[5]H)(OC[6a])(H)2	S[5](C[5]C[5]CH)(C[5]S[5]S)	C[5](C[5]S[5]HH)(S[5]C[5])(CHHO)(H){1|S<1>}	C(C[5]C[5]S[5]H)(OC[6a])(H)2	S[5](C[5]C[5]CH)(C[5]S[5]S){2|H<1>}	108.3770	0.000	1	108.3770	0.000	1	109.3125	1.750	2	109.3125	1.750	2	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	4:2:4:1:	4:3:1:1:	4:3:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]S[5]HH)(S[5]C[5])(CHHN)(H)	C(C[5]C[5]S[5]H)(NCC)(H)2	S[5](C[5]C[5]CH)(C[5]S[5]C)	C[5](C[5]S[5]HH)(S[5]C[5])(CHHN)(H){1|C<3>}	C(C[5]C[5]S[5]H)(NCC)(H)2	S[5](C[5]C[5]CH)(C[5]S[5]C){2|H<1>}	108.1190	0.000	1	108.1190	0.000	1	108.1190	0.000	1	108.1190	0.000	1	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	4:2:4:1:	4:4:1:1:	4:3:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]CH)(S[5]C[5])(CCHH)(H)	C(C[5]C[5]S[5]H)(CCHH)(H)2	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](C[5]N[5]CH)(S[5]C[5])(CCHH)(H){1|H<1>,1|S<1>}	C(C[5]C[5]S[5]H)(CCHH)(H)2	S[5](C[5]C[5]CH)(C[5]N[5]S){1|C<4>,2|H<1>}	109.6530	0.000	1	109.6530	0.000	1	109.6530	0.000	1	109.6530	0.000	1	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	4:2:4:1:	4:4:4:4:	4:3:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-3:	C[5](C[5]N[5]HH)(S[5]C[5])(CC3)(H)	C(C[5]C[5]S[5]H)(CH3)3	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](C[5]N[5]HH)(S[5]C[5])(CC3)(H){1|H<1>,1|S<1>}	C(C[5]C[5]S[5]H)(CH3)3	S[5](C[5]C[5]CH)(C[5]N[5]S){3|H<1>}	112.8590	0.000	1	112.8590	0.000	1	112.8590	0.000	1	112.8590	0.000	1	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	4:2:4:3:	4:1:1:1:	3:4:	P[5]-4:S[5]-2:C-4:N-3:	C[5]-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-4:	C[5](P[5]C[5,6a]C[6a]2)(S[5]C[5,6a])(CH3)(NCH)	C(C[5]P[5]S[5]N)(H)3	S[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]CN)	C[5](P[5]C[5,6a]C[6a]2)(S[5]C[5,6a])(CH3)(NCH){6|C<3>}	C(C[5]P[5]S[5]N)(H)3	S[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]CN){1|H<1>,4|C<3>}	106.8090	0.000	1	106.8090	0.000	1	106.8090	0.000	1	106.8090	0.000	1	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	4:2:4:3:	4:1:1:1:	4:3:	C[5]-4:S[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CH3)(CNO)	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5]CC)(C[5]C[5]S)	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CH3)(CNO){1|S<1>,3|C<3>}	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5]CC)(C[5]C[5]S){1|H<1>,2|C<3>}	108.0020	0.000	1	108.0020	0.000	1	108.0020	0.000	1	108.0020	0.000	1	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	4:2:4:4:	4:1:1:1:	3:4:	C[5]-4:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-3:C[5]-4:	C[5](C[5]N[5]HH)(S[5]C[5])(CH3)2	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5a]N[5])(C[5]C[5]CC)	C[5](C[5]N[5]HH)(S[5]C[5])(CH3)2{1|C<3>}	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5a]N[5])(C[5]C[5]CC){1|N<2>,1|S<2>,2|H<1>}	109.9970	0.037	2	109.9970	0.001	2	109.9970	0.001	2	109.9970	0.001	2	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	4:2:4:4:	4:1:1:1:	4:3:	C[5]-4:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]N[5]HO)(S[5]C[5])(CH3)2	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5]CC)(C[5]N[5]N)	C[5](C[5]N[5]HO)(S[5]C[5])(CH3)2{1|N<2>}	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5]CC)(C[5]N[5]N){1|H<1>,1|O<2>}	109.3425	0.682	2	109.3425	0.466	2	109.3425	0.466	2	109.3425	0.466	2	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	4:3:2:4:	4:1:1:1:	3:4:	C[5]-4:C[5]-3:S[5]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-3:C[5]-4:	C[5](C[5]C[5,6a]C[5]N)(C[5]N[5]O)(S[5]C[5])(CH3)	C(C[5]C[5]2S[5])(H)3	S[5](C[5]C[6a]N[5])(C[5]C[5]2C)	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(C[5]C[5]2S[5])(H)3	S[5](C[5]C[6a]N[5])(C[5]C[5]2C){1|N<3>,1|O<1>,4|C<3>}	110.8790	0.000	1	110.8790	0.000	1	110.6835	0.076	2	110.6835	0.076	2	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	4:3:2:4:	4:1:1:1:	3:4:	C[5]-4:C[5]-3:S[5]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-3:C[5]-4:	C[5](C[5]C[5]2H)(C[5]N[5]O)(S[5]C[5])(CH3)	C(C[5]C[5]2S[5])(H)3	S[5](C[5]C[6a]N[5])(C[5]C[5]2C)	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(C[5]C[5]2S[5])(H)3	S[5](C[5]C[6a]N[5])(C[5]C[5]2C){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	110.4880	0.000	1	110.4880	0.000	1	110.6835	0.076	2	110.6835	0.076	2	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	4:3:2:4:	4:1:1:1:	4:3:	C[5]-4:C[5]-3:S[5]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]C[5,6a]C[5]N)(C[5]N[5]O)(S[5]C[5])(CH3)	C(C[5]C[5]2S[5])(H)3	S[5](C[5]C[5]2C)(C[5]N[5]S)	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(C[5]C[5]2S[5])(H)3	S[5](C[5]C[5]2C)(C[5]N[5]S){1|N<3>,1|O<1>,3|C<3>}	110.5960	0.000	1	110.5960	0.000	1	110.5960	0.000	1	109.4940	2.049	3	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	4:3:2:4:	4:1:1:1:	4:3:	C[6]-4:C[5]-3:S[5]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[6]C[6]2H)(C[5]N[5]O)(S[5]C[5])(CH3)	C(C[5]C[5]C[6]S[5])(H)3	S[5](C[5]C[5]C[6]C)(C[5]N[5]S)	C[5](C[6]C[6]2H)(C[5]N[5]O)(S[5]C[5])(CH3){1|C<4>,1|S<1>,2|C<3>,4|H<1>}	C(C[5]C[5]C[6]S[5])(H)3	S[5](C[5]C[5]C[6]C)(C[5]N[5]S){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	110.0100	0.000	1	110.0100	0.000	1	110.0100	0.000	1	109.4940	2.049	3	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP2_SP3	C[5]	C	S[5]	4:3:2:4:	4:1:1:1:	4:3:	C[6]-4:N[5]-3:S[5]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[6]C[6]2H)(N[5]N[5]C)(S[5]C[5])(CH3)	C(C[5]C[6]N[5]S[5])(H)3	S[5](C[5]C[6]N[5]C)(C[5]N[5]N)	C[5](C[6]C[6]2H)(N[5]N[5]C)(S[5]C[5])(CH3){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C(C[5]C[6]N[5]S[5])(H)3	S[5](C[5]C[6]N[5]C)(C[5]N[5]N){1|C<3>,1|H<1>,2|C<4>}	107.8760	0.000	1	107.8760	0.000	1	107.8760	0.000	1	109.4940	2.049	3	110.3757	3.645	124	110.0987	3.767	147
474	490	891	0:SP3_SP3_SP3	C[5,5,6]	C	S[5,5]	3:4:2:4:	4:1:1:1:	4:4:	N[5,6]-3:C[5,6]-4:S[5,5]-2:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:	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(C[5,5,6]C[5,6]N[5,6]S[5,5])(H)3	S[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]2C[6a])	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(C[5,5,6]C[5,6]N[5,6]S[5,5])(H)3	S[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]2C[6a]){1|O<1>,3|H<1>,4|C<3>}	114.9630	0.000	1	114.9630	0.000	1	114.9630	0.000	1	114.9630	0.000	1	115.0322	1.184	9	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5,5,6]	C	S[5,5]	4:2:3:4:	4:1:1:1:	4:4:	C[5,6]-4:S[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:	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(C[5,5,6]C[5,6]2S[5,5])(H)3	S[5,5](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5,5,6]C[5,6]2C)	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(C[5,5,6]C[5,6]2S[5,5])(H)3	S[5,5](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5,5,6]C[5,6]2C){1|N<2>,1|O<1>,2|H<1>,4|C<3>}	116.8880	0.000	1	116.8880	0.000	1	115.0409	1.352	8	115.0409	1.352	8	115.0322	1.184	9	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5,5,6]	C	S[5,5]	4:2:3:4:	4:1:1:1:	4:4:	C[5,6]-4:S[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:	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(C[5,5,6]C[5,6]2S[5,5])(H)3	S[5,5](C[5,5,6]C[5,6]N[5,6]C[6a])(C[5,5,6]C[5,6]2C)	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(C[5,5,6]C[5,6]2S[5,5])(H)3	S[5,5](C[5,5,6]C[5,6]N[5,6]C[6a])(C[5,5,6]C[5,6]2C){1|N<2>,1|O<1>,3|C<3>,3|H<1>}	114.0137	0.622	3	114.0137	0.386	3	115.0409	1.352	8	115.0409	1.352	8	115.0322	1.184	9	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5,5,6]	C	S[5,5]	4:2:3:4:	4:1:1:1:	4:4:	C[5,6]-4:S[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:	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(C[5,5,6]C[5,6]2S[5,5])(H)3	S[5,5](C[5,5,6]C[5,6]N[5,6]C[6a])(C[5,5,6]C[5,6]2C)	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(C[5,5,6]C[5,6]2S[5,5])(H)3	S[5,5](C[5,5,6]C[5,6]N[5,6]C[6a])(C[5,5,6]C[5,6]2C){1|N<2>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	115.3495	0.760	4	115.3495	0.577	4	115.0409	1.352	8	115.0409	1.352	8	115.0322	1.184	9	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5,6]	C	S[5,6]	4:2:4:4:	4:1:1:1:	4:4:	C[5,5,6]-4:S[5,6]-2:C-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:	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(C[5,6]C[5,5,6]S[5,6]C)(H)3	S[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]CC)	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(C[5,6]C[5,5,6]S[5,6]C)(H)3	S[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]CC){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	109.2190	1.130	2	109.2190	1.277	2	109.2190	1.277	2	109.2190	1.277	2	109.2190	1.277	2	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	2:2:4:1:	3:4:1:1:	4:4:	S[5]-2:S[5]-2:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:	C[5](S[5]C[5])2(CN[5]HH)(H)	C(N[5]C[5,6]C[5])(C[5]S[5]2H)(H)2	S[5](C[5]C[5]HH)(C[5]S[5]CH)	C[5](S[5]C[5])2(CN[5]HH)(H){4|H<1>}	C(N[5]C[5,6]C[5])(C[5]S[5]2H)(H)2	S[5](C[5]C[5]HH)(C[5]S[5]CH){2|H<1>}	112.3270	3.497	4	112.3270	12.227	4	112.3270	12.227	4	112.3270	12.227	4	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	2:2:4:1:	4:1:1:1:	4:4:	O[5]-2:S[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:O-1:	C[5]-4:C[5]-4:	C[5](O[5]C[5])(S[5]C[5])(CHHO)(H)	C(C[5]O[5]S[5]H)(H)2(O)	S[5](C[5]C[5]HH)(C[5]O[5]CH)	C[5](O[5]C[5])(S[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C(C[5]O[5]S[5]H)(H)2(O)	S[5](C[5]C[5]HH)(C[5]O[5]CH){1|H<1>,1|N<3>}	115.0550	0.000	1	115.0550	0.000	1	115.0550	0.000	1	115.0550	0.000	1	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	2:2:4:1:	4:2:1:1:	4:4:	O[5]-2:S[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:	C[5](O[5]C[5])(S[5]C[5])(CHHO)(H)	C(C[5]O[5]S[5]H)(OH)(H)2	S[5](C[5]C[5]HH)(C[5]O[5]CH)	C[5](O[5]C[5])(S[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C(C[5]O[5]S[5]H)(OH)(H)2	S[5](C[5]C[5]HH)(C[5]O[5]CH){1|H<1>,1|N<3>}	113.5722	1.431	36	113.5722	2.047	36	113.5722	2.047	36	113.5722	2.047	36	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	2:3:4:1:	4:1:1:1:	4:4:	S[5]-2:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5,6]-4:C[5]-4:	C[5](S[5]C[5,6])(C[5]N[5]O)(CH3)(H)	C(C[5]C[5]S[5]H)(H)3	S[5](C[5,6]C[6]2N[5])(C[5]C[5]CH)	C[5](S[5]C[5,6])(C[5]N[5]O)(CH3)(H){1|N<3>,2|C<4>}	C(C[5]C[5]S[5]H)(H)3	S[5](C[5,6]C[6]2N[5])(C[5]C[5]CH){1|N<3>,1|O<1>,2|C<4>,4|H<1>}	122.8010	0.000	1	122.8010	0.000	1	122.8010	0.000	1	122.8010	0.000	1	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	2:3:4:2:	4:1:1:1:	4:4:	S[5]-2:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5,6]-4:C[5]-4:	C[5](S[5]C[5,6])(C[5]N[5]O)(CH3)(OH)	C(C[5]C[5]S[5]O)(H)3	S[5](C[5,6]C[6]2N[5])(C[5]C[5]CO)	C[5](S[5]C[5,6])(C[5]N[5]O)(CH3)(OH){3|C<4>}	C(C[5]C[5]S[5]O)(H)3	S[5](C[5,6]C[6]2N[5])(C[5]C[5]CO){1|O<1>,3|C<4>,4|H<1>}	113.3030	0.206	2	113.3030	0.043	2	113.3030	0.043	2	113.3030	0.043	2	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	2:3:4:3:	4:1:1:1:	4:4:	S[5]-2:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5,5]-4:C[5]-4:	C[5](S[5]C[5,5])(C[5]N[5]C)(CH3)(CCC)	C(C[5]C[5]S[5]C)(H)3	S[5](C[5,5]C[5]2N[5])(C[5]C[5]CC)	C[5](S[5]C[5,5])(C[5]N[5]C)(CH3)(CCC){1|C<3>,2|C<4>}	C(C[5]C[5]S[5]C)(H)3	S[5](C[5,5]C[5]2N[5])(C[5]C[5]CC){1|O<2>,2|C<4>,4|C<3>}	110.0110	0.000	1	110.0110	0.000	1	110.0110	0.000	1	110.0110	0.000	1	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:2:2:4:	4:4:4:1:	4:4:	C[5]-3:S[5]-2:S[5]-2:C-4:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:	C[5](C[5]C[5,6,6]C[5])(S[5]C[5])2(CCCH)	C(C[5]C[5]S[5]2)(CCHH)(CH3)(H)	S[5](C[5]C[5]S[5]C)(C[5]C[5]HH)	C[5](C[5]C[5,6,6]C[5])(S[5]C[5])2(CCCH){1|C<4>,1|O<1>,2|O<2>,4|H<1>}	C(C[5]C[5]S[5]2)(CCHH)(CH3)(H)	S[5](C[5]C[5]S[5]C)(C[5]C[5]HH){2|C<3>,2|H<1>}	111.2460	3.328	2	111.2460	11.073	2	111.2460	11.073	2	111.6077	5.929	3	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:2:2:4:	4:4:4:1:	4:4:	C[5a]-3:N[5]-2:S[5]-2:C-4:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5])(CCCH)	C(C[5]C[5a]N[5]S[5])(CH3)2(H)	S[5](C[5]C[5a]N[5]C)(C[5]C[5]CC)	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5])(CCCH){1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5a]N[5]S[5])(CH3)2(H)	S[5](C[5]C[5a]N[5]C)(C[5]C[5]CC){1|N<2>,1|O<1>,1|S<2>}	112.3310	0.000	1	112.3310	0.000	1	112.3310	0.000	1	111.6077	5.929	3	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:2:4:1:	4:1:1:1:	4:4:	N[5,5]-3:S[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CH3)(H)	C(C[5]N[5,5]S[5]H)(H)3	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CH3)(H){1|C<3>,1|N<3>,1|S<1>,3|H<1>}	C(C[5]N[5,5]S[5]H)(H)3	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH){1|H<1>,2|C<3>}	111.8140	0.000	1	111.8140	0.000	1	111.8140	0.000	1	111.2147	0.273	3	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:2:4:1:	4:1:1:1:	4:4:	N[5]-3:S[5]-2:C-4:H-1:	C[5]-4:Cl-1:Cl-1:Cl-1:	C[5]-4:C[5]-4:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCl3)(H)	C(C[5]N[5]S[5]H)(Cl)3	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCl3)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]N[5]S[5]H)(Cl)3	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|C<3>,1|O<1>}	110.9150	0.088	2	110.9150	0.008	2	110.9150	0.008	2	111.2147	0.273	3	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:2:4:1:	4:2:1:1:	4:4:	N[5]-3:S[5]-2:C-4:H-1:	C[5]-4:S-2:H-1:H-1:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C)(S[5]C[5])(CHHS)(H)	C(C[5]N[5]S[5]H)(SC)(H)2	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[5]C)(S[5]C[5])(CHHS)(H){1|C<3>,3|H<1>}	C(C[5]N[5]S[5]H)(SC)(H)2	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|C<3>,1|C<4>,1|H<1>}	111.4240	0.000	1	111.4240	0.000	1	111.4240	0.000	1	111.4240	0.000	1	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:2:4:1:	4:4:2:1:	4:4:	N[5]-3:S[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C)(S[5]C[5])(CCHO)(H)	C(C[5]N[5]S[5]H)(CCHN)(OC)(H)	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[5]C)(S[5]C[5])(CCHO)(H){1|C<3>,3|H<1>}	C(C[5]N[5]S[5]H)(CCHN)(OC)(H)	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|H<1>,2|C<3>}	110.9880	0.000	1	110.9880	0.000	1	113.2432	1.723	5	112.8790	2.174	6	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:2:4:1:	4:4:2:1:	4:4:	N[5]-3:S[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C)(S[5]C[5])(CCHO)(H)	C(C[5]N[5]S[5]H)(CCHO)(OH)(H)	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[5]C)(S[5]C[5])(CCHO)(H){1|C<3>,3|H<1>}	C(C[5]N[5]S[5]H)(CCHO)(OH)(H)	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|H<1>,2|C<3>}	113.8070	0.423	4	113.8070	0.179	4	113.2432	1.723	5	112.8790	2.174	6	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:2:4:1:	4:4:2:1:	4:4:	N[5]-3:S[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C)(S[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]O[5]H)(C[5]N[5]S[5]H)(OC)(H)	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[5]C)(S[5]C[5])(CC[5]HO)(H){1|C<3>,3|H<1>}	C(C[5]C[5]O[5]H)(C[5]N[5]S[5]H)(OC)(H)	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|H<1>,2|C<3>}	111.0580	0.000	1	111.0580	0.000	1	111.0580	0.000	1	112.8790	2.174	6	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:2:4:1:	4:4:4:1:	4:4:	N[5]-3:S[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C)(S[5]C[5])(CCCH)(H)	C(C[5]N[5]S[5]H)(CH3)2(H)	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[5]C)(S[5]C[5])(CCCH)(H){1|O<1>,2|H<1>}	C(C[5]N[5]S[5]H)(CH3)2(H)	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|C<4>,1|O<1>}	114.0645	0.701	2	114.0645	0.491	2	114.0645	0.491	2	114.0645	0.491	2	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:2:4:1:	4:4:4:4:	4:4:	N[5,5]-3:S[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CC3)(H)	C(C[5]N[5,5]S[5]H)(CH3)3	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CC3)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5]N[5,5]S[5]H)(CH3)3	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH){1|C<4>,2|C<3>}	111.0633	0.441	3	111.3098	0.372	4	111.3098	0.372	4	111.4418	0.367	5	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:2:4:1:	4:4:4:4:	4:4:	N[5,5]-3:S[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CC3)(H)	C(C[5]N[5,5]S[5]H)(CH3)3	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CC3)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]N[5,5]S[5]H)(CH3)3	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH){3|C<3>}	112.0490	0.000	1	111.3098	0.372	4	111.3098	0.372	4	111.4418	0.367	5	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:2:4:1:	4:4:4:4:	4:4:	N[5,6]-3:S[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-4:	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CC3)(H)	C(C[5]N[5,6]S[5]H)(CH3)3	S[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CC3)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[5]N[5,6]S[5]H)(CH3)3	S[5](C[5]C[5,6]HH)(C[5]N[5,6]CH){1|H<1>,2|C<3>}	111.9700	0.000	1	111.9700	0.000	1	111.9700	0.000	1	111.4418	0.367	5	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:2:4:4:	4:1:1:1:	4:4:	C[5]-3:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5]N[5]O)(S[5]C[5])(CH3)2	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5a]N[5]C)(C[5]C[5]CC)	C[5](C[5]N[5]O)(S[5]C[5])(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5a]N[5]C)(C[5]C[5]CC){1|H<1>,1|N<2>,1|O<1>,1|S<2>}	111.2185	0.653	2	111.0295	0.190	4	111.0295	0.190	4	109.8840	1.809	12	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:2:4:4:	4:1:1:1:	4:4:	C[5]-3:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5]N[5]O)(S[5]C[5])(CH3)2	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5a]N[5]C)(C[5]C[5]CC)	C[5](C[5]N[5]O)(S[5]C[5])(CH3)2{1|C<3>,1|C<4>}	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5a]N[5]C)(C[5]C[5]CC){1|N<2>,1|O<1>,1|S<2>}	110.8405	0.049	2	111.0295	0.190	4	111.0295	0.190	4	109.8840	1.809	12	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:2:4:4:	4:1:1:1:	4:4:	N[5,6]-3:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CH3)2	C(C[5]N[5,6]S[5]C)(H)3	S[5](C[5]C[5,6]CC)(C[5]N[5,6]CC)	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CH3)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C(C[5]N[5,6]S[5]C)(H)3	S[5](C[5]C[5,6]CC)(C[5]N[5,6]CC){1|C<3>,1|H<1>,1|N<3>}	108.8340	1.203	2	109.0795	1.685	4	109.0795	1.685	4	109.8840	1.809	12	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:2:4:4:	4:1:1:1:	4:4:	N[5,6]-3:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CH3)2	C(C[5]N[5,6]S[5]C)(H)3	S[5](C[5]C[5,6]CC)(C[5]N[5,6]CC)	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CH3)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[5]N[5,6]S[5]C)(H)3	S[5](C[5]C[5,6]CC)(C[5]N[5,6]CC){1|C<3>,1|H<1>,1|O<2>}	109.3250	1.834	2	109.0795	1.685	4	109.0795	1.685	4	109.8840	1.809	12	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:2:4:4:	4:1:1:1:	4:4:	N[5]-3:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C)(S[5]C[5])(CH3)2	C(C[5]N[5]S[5]C)(H)3	S[5](C[5]C[5]CC)(C[5]N[5]CC)	C[5](N[5]C[5]C)(S[5]C[5])(CH3)2{1|H<1>,1|S<2>,2|C<4>}	C(C[5]N[5]S[5]C)(H)3	S[5](C[5]C[5]CC)(C[5]N[5]CC){1|C<3>,1|H<1>,1|S<2>}	109.2060	1.215	2	109.2060	1.476	2	109.5430	1.991	4	109.8840	1.809	12	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:2:4:4:	4:1:1:1:	4:4:	N[5]-3:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](N[5]C[5]N)(S[5]C[5])(CH3)2	C(C[5]N[5]S[5]C)(H)3	S[5](C[5]C[5]HH)(C[5]N[5]CC)	C[5](N[5]C[5]N)(S[5]C[5])(CH3)2{1|O<1>,2|H<1>}	C(C[5]N[5]S[5]C)(H)3	S[5](C[5]C[5]HH)(C[5]N[5]CC){1|N<3>,1|O<1>}	109.8800	2.011	2	109.8800	4.044	2	109.5430	1.991	4	109.8840	1.809	12	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:3:2:4:	4:4:4:1:	4:4:	C[5a]-3:N[5]-3:S[5]-2:C-4:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:	C[5](C[5a]N[5a]S[5a])(N[5]C[5]H)(S[5]C[5])(CCCH)	C(C[5]C[5a]N[5]S[5])(CH3)2(H)	S[5](C[5]C[5a]N[5]C)(C[5]C[5]CC)	C[5](C[5a]N[5a]S[5a])(N[5]C[5]H)(S[5]C[5])(CCCH){1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5a]N[5]S[5])(CH3)2(H)	S[5](C[5]C[5a]N[5]C)(C[5]C[5]CC){1|H<1>,1|N<2>,1|O<1>,1|S<2>}	111.8910	0.000	1	111.8910	0.000	1	111.8910	0.000	1	111.8910	0.000	1	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:4:2:1:	4:3:2:1:	4:4:	N[5]-3:C-4:S[5]-2:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C)(CC[6a]HO)(S[5]C[5])(H)	C(C[5]N[5]S[5]H)(C[6a]C[6a]2)(OC)(H)	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[5]C)(CC[6a]HO)(S[5]C[5])(H){4|H<1>}	C(C[5]N[5]S[5]H)(C[6a]C[6a]2)(OC)(H)	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|C<3>,2|H<1>}	109.5350	0.000	1	109.5350	0.000	1	109.5350	0.000	1	109.5350	0.000	1	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:4:2:1:	4:3:3:1:	4:4:	N[5]-3:C-4:S[5]-2:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-4:C[5]-4:	C[5](N[5]C[5]S)(CC[6a]CH)(S[5]C[5])(H)	C(C[5]N[5]S[5]H)(C[6a]C[6a]2)(COO)(H)	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[5]S)(CC[6a]CH)(S[5]C[5])(H){4|H<1>}	C(C[5]N[5]S[5]H)(C[6a]C[6a]2)(COO)(H)	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|S<4>,2|H<1>}	109.6450	0.000	1	109.6450	0.000	1	109.6450	0.000	1	109.6450	0.000	1	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:4:2:4:	4:1:1:1:	4:4:	C[6a]-3:C[5]-4:S[5]-2:C-4:	C[5]-4:F-1:F-1:F-1:	C[5]-4:C[5]-4:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(CF3)	C(C[5]C[6a]C[5]S[5])(F)3	S[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)	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(C[5]C[6a]C[5]S[5])(F)3	S[5](C[5]C[6a]C[5]C)(C[5]C[5]HH){1|O<2>,2|H<1>,3|C<3>}	106.2850	0.000	1	106.2850	0.000	1	106.2850	0.000	1	106.2850	0.000	1	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	3:4:2:4:	4:2:1:1:	4:4:	N[6a]-3:C[5]-4:S[5]-2:C-4:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:	C[5](N[6a]C[6a]2)(C[5]C[5]FF)(S[5]C[5])(CHHO)	C(C[5]N[6a]C[5]S[5])(OH)(H)2	S[5](C[5]N[6a]C[5]C)(C[5]C[5]HH)	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(C[5]N[6a]C[5]S[5])(OH)(H)2	S[5](C[5]N[6a]C[5]C)(C[5]C[5]HH){2|C<3>,2|F<1>,2|H<1>}	107.5040	0.000	1	107.5040	0.000	1	107.5040	0.000	1	107.5040	0.000	1	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:2:4:	4:1:1:1:	4:4:	C[5]-4:S[5]-2:S[5]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5]S[5]2C)(S[5]C[5])2(CH3)	C(C[5]C[5]S[5]2)(H)3	S[5](C[5]C[5]S[5]C)(C[5]C[5]HH)	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	S[5](C[5]C[5]S[5]C)(C[5]C[5]HH){1|C<4>,2|H<1>,2|S<2>}	108.6970	1.594	4	108.6970	2.541	4	108.6970	2.541	4	108.6970	2.541	4	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:1:1:1:	4:2:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:S[5]-2:	C[5](C[5]C[5]HN)(S[5]S[5])(CH3)(H)	C(C[5]C[5]S[5]H)(H)3	S[5](C[5]C[5]CH)(S[5]C[5])	C[5](C[5]C[5]HN)(S[5]S[5])(CH3)(H){2|H<1>}	C(C[5]C[5]S[5]H)(H)3	S[5](C[5]C[5]CH)(S[5]C[5]){1|N<3>,3|H<1>}	109.9680	0.000	2	109.9680	0.000	2	109.9680	0.000	2	109.9680	0.000	2	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:1:1:1:	4:4:	C[4,5,5]-4:S[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(S[5]C[5])(CH3)(H)	C(C[5]C[4,5,5]S[5]H)(H)3	S[5](C[5]C[4,5,5]CH)(C[5]C[4,5]CH)	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(S[5]C[5])(CH3)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[4,5,5]S[5]H)(H)3	S[5](C[5]C[4,5,5]CH)(C[5]C[4,5]CH){1|C<3>,1|H<1>,2|C<4>}	111.7410	0.000	1	111.7410	0.000	1	111.7410	0.000	1	111.9848	1.223	6	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:1:1:1:	4:4:	C[4,5]-4:S[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[4,5]C[4,5,5]C[4,5]H)(S[5]C[5])(CH3)(H)	C(C[5]C[4,5]S[5]H)(H)3	S[5](C[5]C[4,5,5]CH)(C[5]C[4,5]CH)	C[5](C[4,5]C[4,5,5]C[4,5]H)(S[5]C[5])(CH3)(H){1|C<3>,2|H<1>,3|C<4>}	C(C[5]C[4,5]S[5]H)(H)3	S[5](C[5]C[4,5,5]CH)(C[5]C[4,5]CH){1|C<3>,1|H<1>,2|C<4>}	111.2490	0.000	1	111.2490	0.000	1	111.7755	1.571	4	111.9848	1.223	6	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:1:1:1:	4:4:	C[4,5]-4:S[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[4,5]C[4,5]2C)(S[5]C[5])(CH3)(H)	C(C[5]C[4,5]S[5]H)(H)3	S[5](C[5]C[4,5]CH)2	C[5](C[4,5]C[4,5]2C)(S[5]C[5])(CH3)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[4,5]S[5]H)(H)3	S[5](C[5]C[4,5]CH)2{1|C<3>,1|H<1>,2|C<4>}	110.2620	0.000	1	110.2620	0.000	1	111.7755	1.571	4	111.9848	1.223	6	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:1:1:1:	4:4:	C[4,5]-4:S[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[4,5]C[4,5]2H)(S[5]C[5])(CH3)(H)	C(C[5]C[4,5]S[5]H)(H)3	S[5](C[5]C[4,5]CH)2	C[5](C[4,5]C[4,5]2H)(S[5]C[5])(CH3)(H){1|C<3>,2|H<1>,3|C<4>}	C(C[5]C[4,5]S[5]H)(H)3	S[5](C[5]C[4,5]CH)2{1|C<3>,1|H<1>,2|C<4>}	112.6170	0.000	1	112.6170	0.000	1	111.7755	1.571	4	111.9848	1.223	6	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:1:1:1:	4:4:	C[4,5]-4:S[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[4,5]C[4,5]C[6a]O[4])(S[5]C[5])(CH3)(H)	C(C[5]C[4,5]S[5]H)(H)3	S[5](C[5]C[4,5]C[6a]O)(C[5]C[4,5]CH)	C[5](C[4,5]C[4,5]C[6a]O[4])(S[5]C[5])(CH3)(H){1|C<4>,1|O<2>,4|C<3>}	C(C[5]C[4,5]S[5]H)(H)3	S[5](C[5]C[4,5]C[6a]O)(C[5]C[4,5]CH){1|C<4>,1|O<2>,4|C<3>}	112.9740	0.000	1	112.9740	0.000	1	111.7755	1.571	4	111.9848	1.223	6	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:1:1:1:	4:4:	C[5,6]-4:S[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5,6]C[5,6]C[6]Cr)(S[5]C[5])(CH3)(H)	C(C[5]C[5,6]S[5]H)(H)3	S[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)	C[5](C[5,6]C[5,6]C[6]Cr)(S[5]C[5])(CH3)(H){2|C<4>,3|H<1>}	C(C[5]C[5,6]S[5]H)(H)3	S[5](C[5]C[5,6]CH)(C[5]C[5,6]HH){1|Cr<9>,2|C<4>}	113.0660	0.000	1	113.0660	0.000	1	113.0660	0.000	1	111.9848	1.223	6	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:2:1:1:	4:4:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5]C[5]CO)(S[5]C[5])(CHHO)(H)	C(C[5]C[5]S[5]H)(OH)(H)2	S[5](C[5]N[6a]C[5]H)(C[5]C[5]CH)	C[5](C[5]C[5]CO)(S[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C(C[5]C[5]S[5]H)(OH)(H)2	S[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|C<2>,1|H<1>,2|C<3>,2|O<2>}	110.0980	0.000	1	110.0980	0.000	1	111.2745	2.962	4	111.2745	2.962	4	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:2:1:1:	4:4:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5]C[5]FF)(S[5]C[5])(CHHO)(H)	C(C[5]C[5]S[5]H)(OC)(H)2	S[5](C[5]C[5]CH)(C[5]C[5]HH)	C[5](C[5]C[5]FF)(S[5]C[5])(CHHO)(H){1|O<2>,3|H<1>}	C(C[5]C[5]S[5]H)(OC)(H)2	S[5](C[5]C[5]CH)(C[5]C[5]HH){1|H<1>,1|O<2>,2|F<1>}	112.3040	0.000	1	112.3040	0.000	1	111.2745	2.962	4	111.2745	2.962	4	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:2:1:1:	4:4:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5]C[5]HO)(S[5]C[5])(CHHO)(H)	C(C[5]C[5]S[5]H)(OC)(H)2	S[5](C[5]C[5]CH)(C[5]C[5]HO)	C[5](C[5]C[5]HO)(S[5]C[5])(CHHO)(H){2|H<1>,2|O<2>}	C(C[5]C[5]S[5]H)(OC)(H)2	S[5](C[5]C[5]CH)(C[5]C[5]HO){2|H<1>,2|O<2>}	113.1410	0.000	1	113.1410	0.000	1	111.2745	2.962	4	111.2745	2.962	4	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:2:1:1:	4:4:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5]C[5]HO)(S[5]C[5])(CHHO)(H)	C(C[5]C[5]S[5]H)(OH)(H)2	S[5](C[5]N[6a]C[5]H)(C[5]C[5]CH)	C[5](C[5]C[5]HO)(S[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C(C[5]C[5]S[5]H)(OH)(H)2	S[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>}	109.5550	0.000	1	109.5550	0.000	1	111.2745	2.962	4	111.2745	2.962	4	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:3:1:1:	4:4:	C[3x5,6]-4:S[5]-2:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(S[5]C[5])(CHHN)(H)	C(C[5]C[3x5,6]S[5]H)(NOO)(H)2	S[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]HH)	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(C[5]C[3x5,6]S[5]H)(NOO)(H)2	S[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]HH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	111.3910	0.000	1	111.3910	0.000	1	111.3910	0.000	1	111.0935	0.177	2	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:3:1:1:	4:4:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5]C[5]CH)(S[5]C[5])(CCHH)(H)	C(C[5]C[5]S[5]H)(COO)(H)2	S[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)	C[5](C[5]C[5]CH)(S[5]C[5])(CCHH)(H){1|C<3>,3|H<1>}	C(C[5]C[5]S[5]H)(COO)(H)2	S[5](C[5]C[6a]C[5]H)(C[5]C[5]CH){3|C<3>,3|H<1>}	110.7960	0.000	1	110.7960	0.000	1	110.7960	0.000	1	111.0935	0.177	2	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:3:3:1:	4:4:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:	C[5](C[5]C[5]HH)(S[5]C[5])(CN[5]2H)(H)	C(C[5]C[5]S[5]H)(N[5]C[5]2)2(H)	S[5](C[5]C[5]CH)(C[5]C[5]HH)	C[5](C[5]C[5]HH)(S[5]C[5])(CN[5]2H)(H){4|H<1>}	C(C[5]C[5]S[5]H)(N[5]C[5]2)2(H)	S[5](C[5]C[5]CH)(C[5]C[5]HH){4|H<1>}	109.0470	0.000	1	109.0470	0.000	1	109.0470	0.000	1	109.0470	0.000	1	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:4:1:1:	4:2:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:S[5]-2:	C[5](C[5]C[5]HH)(S[5]S[5])(CCHH)(H)	C(C[5]C[5]S[5]H)(CCHH)(H)2	S[5](C[5]C[5]CH)(S[5]C[5])	C[5](C[5]C[5]HH)(S[5]S[5])(CCHH)(H){2|H<1>}	C(C[5]C[5]S[5]H)(CCHH)(H)2	S[5](C[5]C[5]CH)(S[5]C[5]){4|H<1>}	110.6485	1.380	2	110.6485	1.903	2	110.6485	1.903	2	110.6485	1.903	2	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:4:1:1:	4:4:	C[5,5]-4:S[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H)	C(C[5]C[5,5]S[5]H)(CCHH)(H)2	S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)	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(C[5]C[5,5]S[5]H)(CCHH)(H)2	S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>}	112.3553	1.864	6	112.4676	5.372	8	112.4676	5.372	8	112.3501	4.825	9	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:4:1:1:	4:4:	C[5,5]-4:S[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H)	C(C[5]C[5,5]S[5]H)(CCHH)(H)2	S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)	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(C[5]C[5,5]S[5]H)(CCHH)(H)2	S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>}	112.8045	4.464	2	112.4676	5.372	8	112.4676	5.372	8	112.3501	4.825	9	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:4:1:1:	4:4:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5]C[5]HN)(S[5]C[5])(CCHH)(H)	C(C[5]C[5]S[5]H)(CCCH)(H)2	S[5](C[5]C[5]CH)(C[5]C[5]HH)	C[5](C[5]C[5]HN)(S[5]C[5])(CCHH)(H){1|O<2>,3|H<1>}	C(C[5]C[5]S[5]H)(CCCH)(H)2	S[5](C[5]C[5]CH)(C[5]C[5]HH){1|N<3>,1|O<2>,2|H<1>}	111.4100	0.000	1	111.4100	0.000	1	111.4100	0.000	1	112.3501	4.825	9	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:1:	4:4:3:2:	4:4:	N[5]-4:S[5]-2:C-4:H-1:	C[5]-4:C-4:C-3:S-2:	C[5]-4:C[5]-4:	C[5](N[5]C[5]ReC)(S[5]C[5])(CCCS)(H)	C(C[5]N[5]S[5]H)(CH3)(CHH)(SRe)	S[5](C[5]C[5]CC)(C[5]N[5]CH)	C[5](N[5]C[5]ReC)(S[5]C[5])(CCCS)(H){2|C<4>,2|H<1>}	C(C[5]N[5]S[5]H)(CH3)(CHH)(SRe)	S[5](C[5]C[5]CC)(C[5]N[5]CH){1|Re<5>,1|C<4>,2|H<1>}	116.5050	0.000	1	116.5050	0.000	1	116.5050	0.000	1	116.5050	0.000	1	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:4:	4:1:1:1:	4:2:	C[5]-4:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:S[5]-2:	C[5](C[5]C[5]HO)(S[5]S[5])(CH3)2	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5]CC)(S[5]C[5])	C[5](C[5]C[5]HO)(S[5]S[5])(CH3)2{2|H<1>}	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5]CC)(S[5]C[5]){1|O<2>,3|H<1>}	109.2375	1.850	2	109.2375	3.424	2	109.2375	3.424	2	109.2375	3.424	2	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:4:	4:1:1:1:	4:4:	C[5,5]-4:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[4,5]-4:C[5]-4:	C[5](C[5,5]C[4,5,5]C[5]H)(S[5]C[4,5])(CH3)2	C(C[5]C[5,5]S[5]C)(H)3	S[5](C[4,5]C[4,5,5]C[6a]C[4])(C[5]C[5,5]CC)	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(C[5]C[5,5]S[5]C)(H)3	S[5](C[4,5]C[4,5,5]C[6a]C[4])(C[5]C[5,5]CC){2|C<4>,2|H<1>,3|C<3>}	109.7420	2.034	2	109.7420	4.136	2	109.7420	4.136	2	109.5699	2.744	22	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:4:	4:1:1:1:	4:4:	C[5,6]-4:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5,6]N[5,6]N[6]H)(S[5]C[5])(CH3)2	C(C[5]C[5,6]S[5]C)(H)3	S[5](C[5]C[5,6]CC)(C[5]N[5,6]CC)	C[5](C[5,6]N[5,6]N[6]H)(S[5]C[5])(CH3)2{2|C<3>,3|C<4>}	C(C[5]C[5,6]S[5]C)(H)3	S[5](C[5]C[5,6]CC)(C[5]N[5,6]CC){1|C<3>,1|H<1>,1|N<3>}	110.9920	1.874	2	110.9920	3.511	2	110.8942	2.914	4	109.5699	2.744	22	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:4:	4:1:1:1:	4:4:	C[5,6]-4:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5,6]N[5,6]O[6]H)(S[5]C[5])(CH3)2	C(C[5]C[5,6]S[5]C)(H)3	S[5](C[5]C[5,6]CC)(C[5]N[5,6]CC)	C[5](C[5,6]N[5,6]O[6]H)(S[5]C[5])(CH3)2{2|C<3>,2|C<4>}	C(C[5]C[5,6]S[5]C)(H)3	S[5](C[5]C[5,6]CC)(C[5]N[5,6]CC){1|C<3>,1|H<1>,1|O<2>}	110.7965	2.279	2	110.7965	5.194	2	110.8942	2.914	4	109.5699	2.744	22	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:4:	4:1:1:1:	4:4:	C[5]-4:S[5]-2:C-4:C-4:	C[5]-4:Cl-1:H-1:H-1:	C[4,5]-4:C[5]-4:	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CClHH)(CH3)	C(C[5]C[5]S[5]C)(Cl)(H)2	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)	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(C[5]C[5]S[5]C)(Cl)(H)2	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC){2|Br<1>,1|H<1>,2|C<3>}	106.6950	0.000	1	106.6950	0.000	1	106.6950	0.000	1	109.5699	2.744	22	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:4:	4:1:1:1:	4:4:	C[5]-4:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[4,5]-4:C[5]-4:	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CClHH)(CH3)	C(C[5]C[5]S[5]C)(H)3	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)	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(C[5]C[5]S[5]C)(H)3	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC){2|Br<1>,1|H<1>,2|C<3>}	107.9170	0.000	1	107.9170	0.000	1	108.7372	0.827	9	109.5699	2.744	22	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:4:	4:1:1:1:	4:4:	C[5]-4:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[4,5]-4:C[5]-4:	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CH3)2	C(C[5]C[5]S[5]C)(H)3	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)	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(C[5]C[5]S[5]C)(H)3	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC){1|Br<1>,2|C<3>,2|H<1>}	108.8800	1.260	2	108.8397	0.837	8	108.7372	0.827	9	109.5699	2.744	22	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:4:	4:1:1:1:	4:4:	C[5]-4:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[4,5]-4:C[5]-4:	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CH3)2	C(C[5]C[5]S[5]C)(H)3	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)	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(C[5]C[5]S[5]C)(H)3	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC){1|C<4>,2|C<3>,2|H<1>}	108.7365	0.060	2	108.8397	0.837	8	108.7372	0.827	9	109.5699	2.744	22	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:4:	4:1:1:1:	4:4:	C[5]-4:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[4,5]-4:C[5]-4:	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CH3)2	C(C[5]C[5]S[5]C)(H)3	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)	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(C[5]C[5]S[5]C)(H)3	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC){1|N<4>,2|C<3>,2|H<1>}	108.7235	0.105	2	108.8397	0.837	8	108.7372	0.827	9	109.5699	2.744	22	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:4:	4:1:1:1:	4:4:	C[5]-4:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[4,5]-4:C[5]-4:	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CH3)2	C(C[5]C[5]S[5]C)(H)3	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)	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(C[5]C[5]S[5]C)(H)3	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC){2|Br<1>,1|H<1>,2|C<3>}	109.0190	2.035	2	108.8397	0.837	8	108.7372	0.827	9	109.5699	2.744	22	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:4:	4:1:1:1:	4:4:	C[5]-4:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)2	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)2{1|C<3>,2|H<1>}	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[6a]N[5]H)(C[5]C[5]CC){1|N<2>,2|C<3>,2|H<1>}	109.5900	1.007	2	109.5900	1.014	2	110.3578	2.566	6	109.5699	2.744	22	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:4:	4:1:1:1:	4:4:	C[5]-4:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5]N[5]HH)(S[5]C[5])(CH3)2	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5]CC)(C[5]N[5]CH)	C[5](C[5]N[5]HH)(S[5]C[5])(CH3)2{1|Re<5>,1|H<1>,2|C<4>}	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5]CC)(C[5]N[5]CH){1|Re<5>,1|C<4>,2|H<1>}	110.2180	0.926	2	110.2180	0.858	2	110.3578	2.566	6	109.5699	2.744	22	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:2:4:4:	4:1:1:1:	4:4:	C[5]-4:S[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5]N[5]HS)(S[5]C[5])(CH3)2	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5]CC)(C[5]N[5]CC)	C[5](C[5]N[5]HS)(S[5]C[5])(CH3)2{1|C<3>,2|C<4>}	C(C[5]C[5]S[5]C)(H)3	S[5](C[5]C[5]CC)(C[5]N[5]CC){1|C<3>,1|H<1>,1|S<2>}	111.2655	2.845	2	111.2655	8.092	2	110.3578	2.566	6	109.5699	2.744	22	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:4:2:1:	4:3:3:1:	4:4:	C[5]-4:C-4:S[5]-2:H-1:	C[5]-4:C[6a]-3:C[6a]-3:F-1:	C[5]-4:C[5]-4:	C[5](C[5]C[5]HH)(CC[6a]2F)(S[5]C[5])(H)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(F)	S[5](C[5]C[5]CH)(C[5]C[5]HH)	C[5](C[5]C[5]HH)(CC[6a]2F)(S[5]C[5])(H){4|H<1>}	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(F)	S[5](C[5]C[5]CH)(C[5]C[5]HH){4|H<1>}	111.1760	0.000	1	111.1760	0.000	1	111.1760	0.000	1	111.1760	0.000	1	111.6643	6.211	139	111.8338	6.561	150
474	490	891	0:SP3_SP3_SP3	C[5]	C	S[5]	4:4:2:1:	4:3:3:2:	4:4:	C[5]-4:C-4:S[5]-2:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:C[5]-4:	C[5](C[5]C[5]HH)(CC[6a]2O)(S[5]C[5])(H)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(OH)	S[5](C[5]C[5]CH)(C[5]C[5]HH)	C[5](C[5]C[5]HH)(CC[6a]2O)(S[5]C[5])(H){4|H<1>}	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(OH)	S[5](C[5]C[5]CH)(C[5]C[5]HH){4|H<1>}	110.8770	0.000	1	110.8770	0.000	1	110.8770	0.000	1	110.8770	0.000	1	111.6643	6.211	139	111.8338	6.561	150
474	490	892	0:SP3_SP3_SP3	C[5,6]	C	N	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[5,6]-4:C-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(C[5,6]C[5,5,6]C[5,6]N)(CCHH)(H)2	N(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(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(C[5,6]C[5,5,6]C[5,6]N)(CCHH)(H)2	N(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(H)2	109.5040	0.000	1	109.5040	0.000	1	109.5040	0.000	1	109.5040	0.000	1	109.5040	0.000	1	106.5488	4.679	4
474	490	892	0:SP3_SP3_SP3	C[5]	C	N	4:4:4:4:	4:1:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-4:	C[5]-4:H-1: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(C[5]C[5]2N)(H)3	N(C[5]C[5]2C)(H)3	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]2N)(H)3	N(C[5]C[5]2C)(H)3	105.6560	0.000	1	105.5637	1.196	3	105.5637	1.196	3	105.5637	1.196	3	105.5637	1.196	3	106.5488	4.679	4
474	490	892	0:SP3_SP3_SP3	C[5]	C	N	4:4:4:4:	4:1:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-4:	C[5]-4:H-1: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(C[5]C[5]2N)(H)3	N(C[5]C[5]2C)(H)3	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]2N)(H)3	N(C[5]C[5]2C)(H)3	105.5175	1.542	2	105.5637	1.196	3	105.5637	1.196	3	105.5637	1.196	3	105.5637	1.196	3	106.5488	4.679	4
474	490	893	0:SP3_SP2_SP3	C[5,6]	C	O	4:4:4:2:	4:1:1:1:	4:3:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:C-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)	C(C[5,6]C[5,5,6]2O)(H)3	O(C[5,6]C[5,5,6]2C)(CC[6a]O)	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(C[5,6]C[5,5,6]2O)(H)3	O(C[5,6]C[5,5,6]2C)(CC[6a]O)	108.3940	0.000	1	108.3940	0.000	1	108.3940	0.000	1	108.3940	0.000	1	109.6965	3.393	2	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5,6]	C	O	4:4:4:2:	4:4:1:1:	4:3:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C-3:	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]2O)(CCHH)(H)2	O(C[5,6]C[5,6]2C)(CCO)	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]2O)(CCHH)(H)2	O(C[5,6]C[5,6]2C)(CCO)	110.9990	0.000	1	110.9990	0.000	1	110.9990	0.000	1	110.9990	0.000	1	109.6965	3.393	2	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	2:2:2:4:	4:1:1:1:	3:4:	N[5]-2:O[5]-2:O-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[6a]-3:C[5]-4:	C[5](N[5]C[5])(O[5]C[5])(OC[6a])(CH3)	C(C[5]N[5]O[5]O)(H)3	O(C[6a]C[6a,6a]C[6a])(C[5]N[5]O[5]C)	C[5](N[5]C[5])(O[5]C[5])(OC[6a])(CH3){1|C<3>,1|H<1>,1|O<2>}	C(C[5]N[5]O[5]O)(H)3	O(C[6a]C[6a,6a]C[6a])(C[5]N[5]O[5]C)	107.6660	0.000	1	107.6660	0.000	1	107.6660	0.000	1	107.6660	0.000	1	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	2:2:2:4:	4:4:1:1:	3:4:	N[5]-2:O[5]-2:O-2:C-4:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[5]-4:	C[5](N[5]C[5])(O[5]C[5])(OC[6a])(CCHH)	C(C[5]N[5]O[5]O)(CH3)(H)2	O(C[6a]C[6a,6a]C[6a])(C[5]N[5]O[5]C)	C[5](N[5]C[5])(O[5]C[5])(OC[6a])(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(C[5]N[5]O[5]O)(CH3)(H)2	O(C[6a]C[6a,6a]C[6a])(C[5]N[5]O[5]C)	107.6505	0.194	2	107.6505	0.038	2	107.6505	0.038	2	107.6505	0.038	2	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	3:2:4:2:	4:1:1:1:	4:3:	C[5]-3:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:	C[5](C[5]C[5,6]O)(O[5]C[5,6])(CH3)(OC)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(CCH)	C[5](C[5]C[5,6]O)(O[5]C[5,6])(CH3)(OC){2|C<3>}	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(CCH)	107.4170	0.185	2	107.4170	0.034	2	107.5400	1.739	12	107.5400	1.739	12	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	3:2:4:2:	4:1:1:1:	4:3:	C[5]-3:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CH3)(OC)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(CCH)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CH3)(OC){2|C<3>}	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(CCH)	107.8713	1.151	9	107.8713	1.324	9	107.5400	1.739	12	107.5400	1.739	12	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	3:2:4:2:	4:1:1:1:	4:3:	C[5]-3:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:	C[5](C[5]C[6a]C[5])(O[5]C[5])(CH3)(OC)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(CC[6a]O)	C[5](C[5]C[6a]C[5])(O[5]C[5])(CH3)(OC){1|C<4>,1|O<1>,2|C<3>}	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(CC[6a]O)	104.8040	0.000	1	104.8040	0.000	1	107.5400	1.739	12	107.5400	1.739	12	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:3:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(OC)	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(OC){1|H<1>,1|S<4>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(CCO)	104.8800	0.000	1	104.8800	0.000	1	105.1673	0.062	3	105.5503	0.628	4	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:3:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(OC)	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(CHO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(OC){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(CHO)	105.3110	0.000	2	105.3110	0.000	2	105.1673	0.062	3	105.5503	0.628	4	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:3:	C[5]-3:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:	C[5](C[5]C[5]O)(C[5]N[5]C)(CH3)(OC)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(CCO)	C[5](C[5]C[5]O)(C[5]N[5]C)(CH3)(OC){1|C<3>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(CCO)	106.6990	0.000	1	106.6990	0.000	1	106.6990	0.000	1	105.5503	0.628	4	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:3:	C[5,6a]-3:C[5,6a]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(CCHH)(OC)	C(C[5]C[5,6a]2O)(COO)(H)2	O(C[5]C[5,6a]2C)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(CCHH)(OC){1|H<1>,4|C<3>}	C(C[5]C[5,6a]2O)(COO)(H)2	O(C[5]C[5,6a]2C)(CCO)	101.9575	0.510	2	101.9575	0.260	2	101.9575	0.260	2	102.7147	1.850	3	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:3:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:N-3:F-1:F-1:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CFFN)(OC)	C(C[5]C[5,6a]C[5]O)(NOO)(F)2	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CFFN)(OC){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(NOO)(F)2	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	104.2290	0.000	1	104.2290	0.000	1	104.2290	0.000	1	102.7147	1.850	3	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	3:3:4:2:	4:3:3:1:	4:3:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OC)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OC){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	104.2950	0.000	1	104.2950	0.000	1	104.2950	0.000	1	105.1360	1.415	2	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	3:3:4:2:	4:3:3:1:	4:3:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]HN)(OC)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(NCS)(H)	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]HN)(OC){1|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(NCS)(H)	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	105.9770	0.000	1	105.9770	0.000	1	105.9770	0.000	1	105.1360	1.415	2	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	3:3:4:2:	4:4:3:1:	4:3:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-4:N-3:H-1:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHN)(OC)	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(NCS)(H)	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHN)(OC){1|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(NCS)(H)	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	104.9240	0.000	1	104.9240	0.000	1	104.9240	0.000	1	104.9240	0.000	1	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:3:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(OC)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(CCO)	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(OC){1|O<1>,2|H<1>}	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(CCO)	104.5150	0.000	1	104.5150	0.000	1	104.5150	0.000	1	104.5150	0.000	1	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	4:2:4:2:	4:4:1:1:	4:3:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:	C[5](C[5]C[5,6,6]HH)(O[5]C[5,6])(CC[5]HH)(OC)	C(C[5]C[5,5]C[5]C)(C[5]C[5]O[5]O)(H)2	O(C[5]C[5]O[5]C)(CCO)	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(C[5]C[5,5]C[5]C)(C[5]C[5]O[5]O)(H)2	O(C[5]C[5]O[5]C)(CCO)	107.8750	0.000	1	107.8750	0.000	1	107.8750	0.000	1	107.8750	0.000	1	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	4:3:4:2:	4:3:1:1:	4:3:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-3:	C[5](C[5]N[5]CH)(N[5]C[5]S)(CC[6a]HH)(OC)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5]N[5]C)(CCC)	C[5](C[5]N[5]CH)(N[5]C[5]S)(CC[6a]HH)(OC){1|H<1>}	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5]N[5]C)(CCC)	111.7040	0.000	1	111.7040	0.000	1	111.7040	0.000	1	111.7040	0.000	1	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	4:4:2:4:	4:1:1:1:	4:3:	C[5,5]-4:C[5]-4:O-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(OC[6a])(CH3)	C(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)	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(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)	109.3740	0.000	1	109.3740	0.000	1	109.3740	0.000	1	109.3740	0.000	1	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:3:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(CH3)(OC)	C(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(CCO)	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(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(CCO)	110.7650	0.000	1	110.7650	0.000	1	110.7650	0.000	1	109.7977	1.253	13	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:3:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HO)(CH3)(OC)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(CCO)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(CCO)	108.9903	0.133	4	108.9903	0.018	4	108.9903	0.018	4	109.7977	1.253	13	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:3:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OC)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(CC[6a]O)	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]2O)(H)3	O(C[5]C[5]2C)(CC[6a]O)	109.0480	0.000	1	108.8865	0.052	2	110.0805	1.542	8	109.7977	1.253	13	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:3:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OC)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(CC[6a]O)	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]2O)(H)3	O(C[5]C[5]2C)(CC[6a]O)	108.7250	0.000	1	108.8865	0.052	2	110.0805	1.542	8	109.7977	1.253	13	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:3:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OC)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(COO)	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]2O)(H)3	O(C[5]C[5]2C)(COO)	110.4150	0.000	1	110.4150	0.000	1	110.0805	1.542	8	109.7977	1.253	13	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:3:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(OC)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(CCO)	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(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(CCO)	111.7750	0.673	2	111.3227	0.840	3	110.0805	1.542	8	109.7977	1.253	13	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:3:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(OC)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(CCO)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(OC){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(CCO)	110.4180	0.000	1	111.3227	0.840	3	110.0805	1.542	8	109.7977	1.253	13	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:3:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(OC)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(CCO)	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]2O)(H)3	O(C[5]C[5]2C)(CCO)	109.2440	0.269	2	109.2440	0.072	2	110.0805	1.542	8	109.7977	1.253	13	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	4:4:4:2:	4:4:1:1:	4:3:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-3:	C[5](C[5,6]C[5,5,6]O[5,6]O)(C[5]C[5,6]CH)(CCHH)(OC)	C(C[5]C[5,6]C[5]O)(CC[3]HH)(H)2	O(C[5]C[5,6]C[5]C)(CC[3]O)	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(C[5]C[5,6]C[5]O)(CC[3]HH)(H)2	O(C[5]C[5,6]C[5]C)(CC[3]O)	115.0970	1.172	2	115.0970	1.374	2	115.0970	1.374	2	115.0970	1.374	2	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	4:4:4:2:	4:4:2:1:	4:3:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C-3:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(OC)	C(C[5]C[5]2O)(CCCH)(OC)(H)	O(C[5]C[5]2C)(CCO)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(OC){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(CCCH)(OC)(H)	O(C[5]C[5]2C)(CCO)	109.5000	0.639	7	109.5000	0.408	7	109.5000	0.408	7	109.6460	0.771	11	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	4:4:4:2:	4:4:2:1:	4:3:	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:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	O(C[5]C[5]2C)(CCO)	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]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	O(C[5]C[5]2C)(CCO)	108.2310	0.000	1	109.9015	1.618	4	109.9015	1.618	4	109.6460	0.771	11	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	4:4:4:2:	4:4:2:1:	4:3:	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:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	O(C[5]C[5]2C)(CCO)	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]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	O(C[5]C[5]2C)(CCO)	110.4583	0.753	3	109.9015	1.618	4	109.9015	1.618	4	109.6460	0.771	11	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP2_SP3	C[5]	C	O	4:4:4:2:	4:4:4:2:	4:3:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C-3:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(OC)	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	O(C[5]C[5]2C)(CCO)	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]2O)(CCHH)(CH3)(OH)	O(C[5]C[5]2C)(CCO)	108.7793	0.171	4	108.7793	0.029	4	108.7793	0.029	4	108.7793	0.029	4	108.3262	6.611	59	108.3711	6.507	61
474	490	893	0:SP3_SP3_SP3	C[5,5]	C	O	4:4:4:2:	4:2:1:1:	4:1:	C[3x5,6]-4:C[3x5,6]-4:C-4:O-2:	C[5,5]-4:O-2:H-1:H-1:	C[5,5]-4: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(C[5,5]C[3x5,6]2O)(OC)(H)2	O(C[5,5]C[3x5,6]2C)(H)	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[5,5]C[3x5,6]2O)(OC)(H)2	O(C[5,5]C[3x5,6]2C)(H)	105.0765	0.398	2	105.0765	0.158	2	105.0765	0.158	2	105.0765	0.158	2	107.2608	4.276	5	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5,5]	C	O	4:4:4:2:	4:3:1:1:	4:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C[5,5]-4:C-3:H-1:H-1:	C[5,5]-4:H-1:	C[5,5](C[5,5,6]C[5,6]2H)2(CCHH)(OH)	C(C[5,5]C[5,5,6]2O)(CCH)(H)2	O(C[5,5]C[5,5,6]2C)(H)	C[5,5](C[5,5,6]C[5,6]2H)2(CCHH)(OH){1|C<4>,5|H<1>}	C(C[5,5]C[5,5,6]2O)(CCH)(H)2	O(C[5,5]C[5,5,6]2C)(H)	109.2160	0.000	1	109.2160	0.000	1	109.2160	0.000	1	109.2160	0.000	1	107.2608	4.276	5	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5,5]	C	O	4:4:4:2:	4:4:1:1:	4:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C[5,5]-4:C-4:H-1:H-1:	C[5,5]-4:H-1:	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]C[5,5,6]2O)(CBrHH)(H)2	O(C[5,5]C[5,5,6]2C)(H)	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]C[5,5,6]2O)(CBrHH)(H)2	O(C[5,5]C[5,5,6]2C)(H)	108.4675	0.818	2	108.4675	0.669	2	108.4675	0.669	2	108.4675	0.669	2	107.2608	4.276	5	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5,6]	C	O	4:4:2:4:	4:1:1:1:	4:4:	C[5,5,6]-4:C[5,6]-4:O-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:C[6]-4:	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[5,6]C[5,5,6]C[5,6]O)(H)3	O(C[5,6]C[5,5,6]C[5,6]C)(C[6]C[6]2Cr)	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[5,6]C[5,5,6]C[5,6]O)(H)3	O(C[5,6]C[5,5,6]C[5,6]C)(C[6]C[6]2Cr)	107.7780	0.000	1	107.7780	0.000	1	107.7780	0.000	1	107.7780	0.000	1	106.5119	4.389	29	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5,6]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4: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(C[5,6]C[5,5,6]2O)(H)3	O(C[5,6]C[5,5,6]2C)(H)	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(C[5,6]C[5,5,6]2O)(H)3	O(C[5,6]C[5,5,6]2C)(H)	108.8080	0.000	1	108.8080	0.000	1	108.7430	0.012	3	107.3998	2.097	13	106.5119	4.389	29	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5,6]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4: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(C[5,6]C[5,5,6]2O)(H)3	O(C[5,6]C[5,5,6]2C)(H)	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(C[5,6]C[5,5,6]2O)(H)3	O(C[5,6]C[5,5,6]2C)(H)	108.7105	0.136	2	108.7105	0.019	2	108.7430	0.012	3	107.3998	2.097	13	106.5119	4.389	29	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5,6]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,5,6]-4:C[5,6,6]-4:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4: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(C[5,6]C[5,5,6]C[5,6,6]O)(H)3	O(C[5,6]C[5,5,6]C[5,6,6]C)(H)	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]C[5,5,6]C[5,6,6]O)(H)3	O(C[5,6]C[5,5,6]C[5,6,6]C)(H)	107.5098	0.547	5	107.5098	0.299	5	107.5098	0.299	5	107.3998	2.097	13	106.5119	4.389	29	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5,6]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,5,6]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-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)(CH3)(OH)	C(C[5,6]C[5,5,6]C[5,6]O)(H)3	O(C[5,6]C[5,5,6]C[5,6]C)(H)	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[5,6]C[5,5,6]C[5,6]O)(H)3	O(C[5,6]C[5,5,6]C[5,6]C)(H)	104.8105	0.248	2	104.8105	0.062	2	104.8105	0.062	2	107.3998	2.097	13	106.5119	4.389	29	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5,6]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6,6]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4: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(C[5,6]C[5,6,6]C[5,6]O)(H)3	O(C[5,6]C[5,6,6]C[5,6]C)(H)	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(C[5,6]C[5,6,6]C[5,6]O)(H)3	O(C[5,6]C[5,6,6]C[5,6]C)(H)	107.5993	1.562	3	107.5993	2.439	3	107.5993	2.439	3	107.3998	2.097	13	106.5119	4.389	29	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5,6]	C	O	4:4:4:2:	4:1:1:1:	4:4:	C[5,5,6]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-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)(CH3)(OC)	C(C[5,6]C[5,5,6]C[5,6]O)(H)3	O(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)	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[5,6]C[5,5,6]C[5,6]O)(H)3	O(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)	106.9650	0.000	1	106.9650	0.000	1	106.9650	0.000	1	107.9405	1.903	2	106.5119	4.389	29	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5,6]	C	O	4:4:4:2:	4:1:1:1:	4:4:	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]-4:C-4:	C[5,6](C[5,6]C[5a,6]C[5]H)(C[5,6]C[5]C[6]H)(CH3)(OC)	C(C[5,6]C[5,6]2O)(H)3	O(C[5,6]C[5,6]2C)(CH3)	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(C[5,6]C[5,6]2O)(H)3	O(C[5,6]C[5,6]2C)(CH3)	108.9160	0.000	1	108.9160	0.000	1	108.9160	0.000	1	107.9405	1.903	2	106.5119	4.389	29	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5,6]	C	O	4:4:4:2:	4:2:1:1:	4:4:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:O-2:H-1:H-1:	C[5,6]-4:C-4:	C[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]C[6]H)(CHHO)(OC)	C(C[5,6]C[5,6]2O)(OC)(H)2	O(C[5,6]C[5,6]2C)(CH3)	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(C[5,6]C[5,6]2O)(OC)(H)2	O(C[5,6]C[5,6]2C)(CH3)	111.6020	0.000	1	111.6020	0.000	1	111.6020	0.000	1	111.6020	0.000	1	106.5119	4.389	29	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5,6]	C	O	4:4:4:2:	4:3:1:1:	4:1:	C[5,5,6,6]-4:C[4,5,6]-4:C-4:O-2:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4: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(C[5,6]C[5,5,6,6]C[4,5,6]O)(CCH)(H)2	O(C[5,6]C[5,5,6,6]C[4,5,6]C)(H)	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(C[5,6]C[5,5,6,6]C[4,5,6]O)(CCH)(H)2	O(C[5,6]C[5,5,6,6]C[4,5,6]C)(H)	104.9207	1.221	8	104.9207	1.491	8	104.8676	1.564	10	104.6995	1.718	11	106.5119	4.389	29	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5,6]	C	O	4:4:4:2:	4:3:1:1:	4:1:	C[5,5,6,6]-4:C[4,5,6]-4:C-4:O-2:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4: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(C[5,6]C[5,5,6,6]C[4,5,6]O)(CNO)(H)2	O(C[5,6]C[5,5,6,6]C[4,5,6]C)(H)	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(C[5,6]C[5,5,6,6]C[4,5,6]O)(CNO)(H)2	O(C[5,6]C[5,5,6,6]C[4,5,6]C)(H)	104.6550	1.877	2	104.6550	3.522	2	104.8676	1.564	10	104.6995	1.718	11	106.5119	4.389	29	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5,6]	C	O	4:4:4:2:	4:3:1:1:	4:1:	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]-4:H-1:	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]2O)(CC[6a]O)(H)2	O(C[5,6]C[5,6]2C)(H)	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]2O)(CC[6a]O)(H)2	O(C[5,6]C[5,6]2C)(H)	103.0190	0.000	1	103.0190	0.000	1	103.0190	0.000	1	104.6995	1.718	11	106.5119	4.389	29	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5,6]	C	O	4:4:4:2:	4:4:1:1:	4:1:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4: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(C[5,6]C[5,6]2O)(C[5]C[5]O[5]C)(H)2	O(C[5,6]C[5,6]2C)(H)	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]2O)(C[5]C[5]O[5]C)(H)2	O(C[5,6]C[5,6]2C)(H)	105.6910	0.000	1	105.6910	0.000	1	105.6910	0.000	1	105.6910	0.000	1	106.5119	4.389	29	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	2:2:4:2:	4:1:1:1:	4:4:	O[5]-2:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](O[5]C[5,5])(O[5]C[5])(CH3)(OC)	C(C[5]O[5]2O)(H)3	O(C[5]O[5]2C)(CH3)	C[5](O[5]C[5,5])(O[5]C[5])(CH3)(OC){1|C<3>,2|C<4>}	C(C[5]O[5]2O)(H)3	O(C[5]O[5]2C)(CH3)	107.0395	0.260	2	107.0395	0.067	2	109.1707	13.659	3	109.1707	13.659	3	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	2:2:4:2:	4:1:1:1:	4:4:	O[5]-2:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](O[5]C[5,5])2(CH3)(OC)	C(C[5]O[5]2O)(H)3	O(C[5]O[5]2C)(CH3)	C[5](O[5]C[5,5])2(CH3)(OC){1|C<3>,1|H<1>,2|C<4>}	C(C[5]O[5]2O)(H)3	O(C[5]O[5]2C)(CH3)	113.4330	0.000	1	113.4330	0.000	1	109.1707	13.659	3	109.1707	13.659	3	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	2:3:4:2:	4:1:1:1:	4:1:	S[5]-2:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](S[5]C[5,6])(C[5]N[5]O)(CH3)(OH)	C(C[5]C[5]S[5]O)(H)3	O(C[5]C[5]S[5]C)(H)	C[5](S[5]C[5,6])(C[5]N[5]O)(CH3)(OH){3|C<4>}	C(C[5]C[5]S[5]O)(H)3	O(C[5]C[5]S[5]C)(H)	106.8815	0.172	2	106.8815	0.030	2	106.8815	0.030	2	106.8815	0.030	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	2:3:4:2:	4:2:1:1:	4:1:	O[5]-2:C[5]-3:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:H-1:	C[5](O[5]C[5,5])(C[5]C[5]H)(CHHO)(OH)	C(C[5]C[5]O[5]O)(OH)(H)2	O(C[5]C[5]O[5]C)(H)	C[5](O[5]C[5,5])(C[5]C[5]H)(CHHO)(OH){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]O)(OH)(H)2	O(C[5]C[5]O[5]C)(H)	109.5090	0.000	1	109.5090	0.000	1	109.5090	0.000	1	109.5090	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:2:4:	4:4:1:1:	4:4:	C[5,6a]-3:O[5]-2:O-2:C-4:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[6]-4:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OC[6])(CCHH)	C(C[5]C[5,6a]O[5]O)(CCHH)(H)2	O(C[5]C[5,6a]O[5]C)(C[6]C[6]2H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OC[6])(CCHH){2|C<3>,3|H<1>}	C(C[5]C[5,6a]O[5]O)(CCHH)(H)2	O(C[5]C[5,6a]O[5]C)(C[6]C[6]2H)	113.6570	0.000	1	113.6570	0.000	1	113.6570	0.000	1	113.6570	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:4:2:	4:1:1:1:	4:1:	C[5,6]-3:O[5]-2:C-4:O-2:	C[5]-4:F-1:F-1:F-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6])(O[5]N[5])(CF3)(OH)	C(C[5]C[5,6]O[5]O)(F)3	O(C[5]C[5,6]O[5]C)(H)	C[5](C[5,6]C[5,6]C[6])(O[5]N[5])(CF3)(OH){1|H<1>,2|C<3>}	C(C[5]C[5,6]O[5]O)(F)3	O(C[5]C[5,6]O[5]C)(H)	111.8210	0.000	1	111.8210	0.000	1	111.8210	0.000	1	110.8479	20.994	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:4:2:	4:1:1:1:	4:1:	C[5,6a]-3:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6,6a])(O[5]C[5])(CH3)(OH)	C(C[5]C[5,6a]O[5]O)(H)3	O(C[5]C[5,6a]O[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6,6a])(O[5]C[5])(CH3)(OH){1|O<1>,1|O<2>,2|C<3>}	C(C[5]C[5,6a]O[5]O)(H)3	O(C[5]C[5,6a]O[5]C)(H)	112.4680	0.000	1	112.4680	0.000	1	113.4420	0.720	3	110.8479	20.994	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:4:2:	4:1:1:1:	4:1:	C[5,6a]-3:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)(OH)	C(C[5]C[5,6a]O[5]O)(H)3	O(C[5]C[5,6a]O[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)(OH){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6a]O[5]O)(H)3	O(C[5]C[5,6a]O[5]C)(H)	113.9290	0.129	2	113.9290	0.017	2	113.4420	0.720	3	110.8479	20.994	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:4:2:	4:1:1:1:	4:1:	C[5]-3:N[5]-2:C-4:O-2:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]S[5]O)(N[5]C[5])(CBrHH)(OH)	C(C[5]C[5]N[5]O)(Br)(H)2	O(C[5]C[5]N[5]C)(H)	C[5](C[5]S[5]O)(N[5]C[5])(CBrHH)(OH){1|C<3>}	C(C[5]C[5]N[5]O)(Br)(H)2	O(C[5]C[5]N[5]C)(H)	104.0420	0.000	1	104.0420	0.000	1	104.0420	0.000	1	110.8479	20.994	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:4:2:	4:1:1:1:	4:1:	C[5]-3:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]O)(O[5]C[5])(CH3)(OH)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5]O)(O[5]C[5])(CH3)(OH){1|C<3>,1|C<4>}	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(H)	115.1250	0.000	1	115.1250	0.000	1	115.1250	0.000	1	110.8479	20.994	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:4:2:	4:1:1:1:	4:1:	C[5]-3:S[5]-2:C-4:O-2:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]N[5]O)(S[5]C[5])(CBrHH)(OH)	C(C[5]C[5]S[5]O)(Br)(H)2	O(C[5]C[5]S[5]C)(H)	C[5](C[5]N[5]O)(S[5]C[5])(CBrHH)(OH){1|C<3>}	C(C[5]C[5]S[5]O)(Br)(H)2	O(C[5]C[5]S[5]C)(H)	104.6210	0.000	1	104.6210	0.000	1	104.6210	0.000	1	110.8479	20.994	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:4:2:	4:1:1:1:	4:4:	C[5]-3:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]C[6])(O[5]C[5])(CH3)(OC)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(CH3)	C[5](C[5]C[5]C[6])(O[5]C[5])(CH3)(OC){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(CH3)	115.4710	0.000	1	115.4710	0.000	1	115.4710	0.000	1	115.4710	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:4:2:	4:2:1:1:	4:1:	C[5]-3:O[5]-2:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]H)(O[5]C[5])(CHHO)(OH)	C(C[5]C[5]O[5]O)(OH)(H)2	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CHHO)(OH){1|C<4>,1|O<1>}	C(C[5]C[5]O[5]O)(OH)(H)2	O(C[5]C[5]O[5]C)(H)	104.9730	0.000	1	104.9730	0.000	1	104.9730	0.000	1	104.9730	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:4:2:	4:4:1:1:	4:1:	C[5]-3:O[5]-2:C-4:O-2:	C[5]-4:C-4:F-1:F-1:	C[5]-4:H-1:	C[5](C[5]C[5]C)(O[5]C[5])(CCFF)(OH)	C(C[5]C[5]O[5]O)(CCHH)(F)2	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5]C)(O[5]C[5])(CCFF)(OH){1|O<2>,2|C<3>}	C(C[5]C[5]O[5]O)(CCHH)(F)2	O(C[5]C[5]O[5]C)(H)	109.7730	0.386	2	109.7730	0.149	2	109.7730	0.149	2	110.6388	2.759	5	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:4:2:	4:4:1:1:	4:1:	C[5]-3:O[5]-2:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,5]O)(O[5]C[5,5])(CCHH)(OH)	C(C[5]C[5]O[5]O)(CC3)(H)2	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5,5]O)(O[5]C[5,5])(CCHH)(OH){1|H<1>,3|C<4>}	C(C[5]C[5]O[5]O)(CC3)(H)2	O(C[5]C[5]O[5]C)(H)	110.4570	0.000	1	110.4570	0.000	1	111.2160	4.194	3	110.6388	2.759	5	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:4:2:	4:4:1:1:	4:1:	C[5]-3:O[5]-2:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]C)(O[5]O[5])(CCHH)(OH)	C(C[5]C[5]O[5]O)(CC[5,6]CH)(H)2	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5]C)(O[5]O[5])(CCHH)(OH){2|C<4>}	C(C[5]C[5]O[5]O)(CC[5,6]CH)(H)2	O(C[5]C[5]O[5]C)(H)	113.5350	0.000	1	113.5350	0.000	1	111.2160	4.194	3	110.6388	2.759	5	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:4:2:	4:4:1:1:	4:1:	C[5]-3:O[5]-2:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(OH)	C(C[5]C[5]O[5]O)(CC[3,5]CH)(H)2	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(OH){1|C<4>,1|O<1>}	C(C[5]C[5]O[5]O)(CC[3,5]CH)(H)2	O(C[5]C[5]O[5]C)(H)	109.6560	0.000	1	109.6560	0.000	1	111.2160	4.194	3	110.6388	2.759	5	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:4:2:	4:4:1:1:	4:4:	C[5]-3:O[5]-2:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]C)(O[5]C[5])(CCHH)(OC)	C(C[5]C[5]O[5]O)(CC[3,5]CH)(H)2	O(C[5]C[5]O[5]C)(CH3)	C[5](C[5]C[5]C)(O[5]C[5])(CCHH)(OC){1|C<4>,1|O<1>}	C(C[5]C[5]O[5]O)(CC[3,5]CH)(H)2	O(C[5]C[5]O[5]C)(CH3)	107.6520	0.000	1	107.6520	0.000	1	107.6345	0.001	2	107.6345	0.001	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:4:2:	4:4:1:1:	4:4:	C[5]-3:O[5]-2:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(OC)	C(C[5]C[5]O[5]O)(CCHH)(H)2	O(C[5]C[5]O[5]C)(CH3)	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(OC){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]O)(CCHH)(H)2	O(C[5]C[5]O[5]C)(CH3)	107.6170	0.000	1	107.6170	0.000	1	107.6345	0.001	2	107.6345	0.001	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:4:2:	4:4:4:1:	4:1:	C[5]-3:O[5]-2:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,6]H)(O[5]C[5,6])(CCCH)(OH)	C(C[5]C[5]O[5]O)(CCHH)(CH3)(H)	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5,6]H)(O[5]C[5,6])(CCCH)(OH){2|C<3>}	C(C[5]C[5]O[5]O)(CCHH)(CH3)(H)	O(C[5]C[5]O[5]C)(H)	110.7005	2.122	2	110.7005	4.503	2	110.7005	4.503	2	110.7005	4.503	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:4:2:	4:4:4:1:	4:4:	C[5]-3:O[5]-2:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C-4:	C[5](C[5]N[5]C)(O[5]C[5])(CCCH)(OC)	C(C[5]C[5]O[5]O)(CH3)2(H)	O(C[5]C[5]O[5]C)(CH3)	C[5](C[5]N[5]C)(O[5]C[5])(CCCH)(OC){1|Zn<5>,1|C<3>}	C(C[5]C[5]O[5]O)(CH3)2(H)	O(C[5]C[5]O[5]C)(CH3)	105.3520	0.000	1	105.3520	0.000	1	105.3520	0.000	1	105.3520	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:4:2:	4:4:4:4:	4:1:	C[5]-3:O[5]-2:C-4:O-2:	C[5]-4:C-4:C-4:C-4:	C[5]-4:H-1:	C[5](C[5]O[5]O)(O[5]C[5])(CC3)(OH)	C(C[5]C[5]O[5]O)(CH3)3	O(C[5]C[5]O[5]C)(H)	C[5](C[5]O[5]O)(O[5]C[5])(CC3)(OH){1|C<3>,1|C<4>}	C(C[5]C[5]O[5]O)(CH3)3	O(C[5]C[5]O[5]C)(H)	114.6800	0.000	1	114.6800	0.000	1	114.6800	0.000	1	114.6800	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:2:4:2:	4:4:4:4:	4:2:	C[5]-3:N[5]-2:C-4:O-2:	C[5]-4:C-4:C-4:C-4:	C[5]-4:O-2:	C[5](C[5]C[5]C)(N[5]C[5])(CC3)(OO)	C(C[5]C[5]N[5]O)(CH3)3	O(C[5]C[5]N[5]C)(OH)	C[5](C[5]C[5]C)(N[5]C[5])(CC3)(OO){2|C<4>}	C(C[5]C[5]N[5]O)(CH3)3	O(C[5]C[5]N[5]C)(OH)	104.2170	0.000	1	104.2170	0.000	1	104.2170	0.000	1	104.2170	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:2:4:	4:1:1:1:	4:3:	C[5]-3:C[5]-3:O-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N[5]-3:	C[5](C[5]N[5]C)(C[5]N[5]O)(ON[5])(CH3)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(N[5]C[5]2)	C[5](C[5]N[5]C)(C[5]N[5]O)(ON[5])(CH3){1|C<3>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(N[5]C[5]2)	112.3115	0.620	2	112.3115	0.385	2	112.3115	0.385	2	112.3115	0.385	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:2:4:	4:1:1:1:	4:4:	C[5,6a]-3:N[5]-3:O-2:C-4:	C[5]-4:F-1:F-1:F-1:	C[5]-4:C[6]-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(OC[6])(CF3)	C(C[5]C[5,6a]N[5]O)(F)3	O(C[5]C[5,6a]N[5]C)(C[6]C[6]2H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(OC[6])(CF3){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6a]N[5]O)(F)3	O(C[5]C[5,6a]N[5]C)(C[6]C[6]2H)	102.6950	0.000	1	102.6950	0.000	1	102.6950	0.000	1	102.6950	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	3:4:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OH)	C(C[6a]C[6,6a]C[6a])(C[5]C[5,6a]C[5]O)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6,6a]C[6a])(C[5]C[5,6a]C[5]O)(H)2	O(C[5]C[5,6a]C[5]C)(H)	109.5410	0.000	1	109.5410	0.000	1	109.5410	0.000	1	111.6953	3.482	3	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	3:4:1:1:	4:1:	N[5]-3:N[5]-3:C-4:O-2:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:	C[5](N[5]C[5]C)2(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(C[5]N[5]2O)(H)2	O(C[5]N[5]2C)(H)	C[5](N[5]C[5]C)2(CC[6a]HH)(OH){1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]N[5]2O)(H)2	O(C[5]N[5]2C)(H)	112.7725	0.050	2	112.7725	0.003	2	112.7725	0.003	2	111.6953	3.482	3	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:1:	C[5,6]-3:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]Fe)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]Fe)(CH3)(OH){1|H<1>,3|C<3>}	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	107.0720	0.000	1	107.0720	0.000	1	109.8110	15.004	2	108.1165	7.697	21	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:1:	C[5,6]-3:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]Ru)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]Ru)(CH3)(OH){2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	112.5500	0.000	1	112.5500	0.000	1	109.8110	15.004	2	108.1165	7.697	21	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:1:	C[5,6a]-3:C[5,6a]-3:C-4:O-2:	C[5]-4:Cl-1:Cl-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CCl2H)(OH)	C(C[5]C[5,6a]2O)(Cl)2(H)	O(C[5]C[5,6a]2C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CCl2H)(OH){1|H<1>,5|C<3>}	C(C[5]C[5,6a]2O)(Cl)2(H)	O(C[5]C[5,6a]2C)(H)	105.6623	1.481	3	105.6623	2.195	3	105.6623	2.195	3	108.1165	7.697	21	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:1:	C[5,6a]-3:C[5,6a]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(CH3)(OH)	C(C[5]C[5,6a]2O)(H)3	O(C[5]C[5,6a]2C)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CH3)(OH){2|H<1>,4|C<3>}	C(C[5]C[5,6a]2O)(H)3	O(C[5]C[5,6a]2C)(H)	106.1735	0.369	4	106.1735	0.136	4	106.1735	0.136	4	108.1165	7.697	21	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)(OH)	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)(OH){1|O<2>,3|C<3>}	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(H)	111.8485	0.002	2	111.8485	0.000	2	110.1464	5.315	5	108.1165	7.697	21	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(CH3)(OH)	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(CH3)(OH){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(H)	111.7360	0.000	1	111.7360	0.000	1	110.1464	5.315	5	108.1165	7.697	21	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]N[5])(CH3)(OH)	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]N[5])(CH3)(OH){1|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(H)	107.6495	0.687	2	107.6495	0.471	2	110.1464	5.315	5	108.1165	7.697	21	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:F-1:F-1:F-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CF3)(OH)	C(C[5]C[5,6a]N[5]O)(F)3	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CF3)(OH){2|C<3>,3|H<1>}	C(C[5]C[5,6a]N[5]O)(F)3	O(C[5]C[5,6a]N[5]C)(H)	103.7210	0.000	1	103.7210	0.000	1	103.7210	0.000	1	108.1165	7.697	21	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3)(OH)	C(C[5]C[5,6a]N[5]O)(H)3	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3)(OH){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6a]N[5]O)(H)3	O(C[5]C[5,6a]N[5]C)(H)	106.9170	0.000	1	106.9170	0.000	1	106.9170	0.000	1	108.1165	7.697	21	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:1:	C[5]-3:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]O)(C[5]N[5]C)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]O)(C[5]N[5]C)(CH3)(OH){1|C<3>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	108.9460	0.000	1	108.9460	0.000	1	110.8840	7.512	2	108.1165	7.697	21	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:1:	C[5]-3:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]N[5]C)(C[5]N[5]O)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CH3)(OH){1|C<3>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	112.8220	0.000	1	112.8220	0.000	1	110.8840	7.512	2	108.1165	7.697	21	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(OH)	C(C[5]C[5]N[5]O)(H)3	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(OH){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]O)(H)3	O(C[5]C[5]N[5]C)(H)	111.0910	0.000	1	111.0910	0.000	1	109.3505	6.059	2	108.1165	7.697	21	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]O)(N[5]C[5]O)(CH3)(OH)	C(C[5]C[5]N[5]O)(H)3	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]O)(N[5]C[5]O)(CH3)(OH){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]O)(H)3	O(C[5]C[5]N[5]C)(H)	107.6100	0.000	1	107.6100	0.000	1	109.3505	6.059	2	108.1165	7.697	21	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:1:	N[5]-3:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(CH3)(OH)	C(C[5]C[5]N[5]O)(H)3	O(C[5]C[5]N[5]C)(H)	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(CH3)(OH){4|C<3>}	C(C[5]C[5]N[5]O)(H)3	O(C[5]C[5]N[5]C)(H)	107.3040	0.000	1	107.3040	0.000	1	107.3040	0.000	1	108.1165	7.697	21	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:2:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(OO)	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(OO){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(OC)	104.1950	0.422	4	104.1950	0.178	4	104.1977	0.112	6	104.1977	0.112	6	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:2:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Si)(CH3)(OO)	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Si)(CH3)(OO){1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(OH)	104.2030	0.164	2	104.2030	0.027	2	104.1977	0.112	6	104.1977	0.112	6	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:4:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(OC)	C(C[5]C[5]N[5]O)(H)3	O(C[5]C[5]N[5]C)(CH3)	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(OC){1|C<2>,1|C<3>}	C(C[5]C[5]N[5]O)(H)3	O(C[5]C[5]N[5]C)(CH3)	96.7716	0.000	1	96.7716	0.000	1	96.7716	0.000	1	104.3657	26.044	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:4:	N[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3)(OC)	C(C[5]N[5,6a]N[5]O)(H)3	O(C[5]N[5,6a]N[5]C)(CH3)	C[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3)(OC){2|C<3>,2|O<1>}	C(C[5]N[5,6a]N[5]O)(H)3	O(C[5]N[5,6a]N[5]C)(CH3)	107.6030	0.000	1	107.6030	0.000	1	107.6030	0.000	1	104.3657	26.044	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:1:1:1:	4:4:	N[5]-3:N[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](N[5]C[5]H)2(CH3)(OC)	C(C[5]N[5]2O)(H)3	O(C[5]N[5]2C)(CH3)	C[5](N[5]C[5]H)2(CH3)(OC){2|O<1>}	C(C[5]N[5]2O)(H)3	O(C[5]N[5]2C)(CH3)	106.5440	0.701	2	106.5440	0.492	2	106.5440	0.492	2	104.3657	26.044	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:2:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CC)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(CC)(H)2	O(C[5]C[5,6a]C[5]C)(H)	109.2230	0.000	1	109.2230	0.000	1	110.4137	2.584	3	108.2621	10.214	8	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:2:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CN)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(CN)(H)2	O(C[5]C[5,6a]C[5]C)(H)	112.2420	0.000	1	111.0090	3.041	2	110.4137	2.584	3	108.2621	10.214	8	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:2:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CN)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(CN)(H)2	O(C[5]C[5,6a]C[5]C)(H)	109.7760	0.000	1	111.0090	3.041	2	110.4137	2.584	3	108.2621	10.214	8	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:2:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHO)(OH)	C(C[5]C[5,6a]C[5]O)(OH)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHO)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(OH)(H)2	O(C[5]C[5,6a]C[5]C)(H)	106.9712	3.321	5	106.9712	11.028	5	106.9712	11.028	5	108.2621	10.214	8	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:2:1:1:	4:2:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:O-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHO)(OO)	C(C[5]C[5,6a]C[5]O)(OO)(H)2	O(C[5]C[5,6a]C[5]C)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHO)(OO){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(OO)(H)2	O(C[5]C[5,6a]C[5]C)(OC)	100.5870	0.000	1	100.5870	0.000	1	100.5870	0.000	1	100.5870	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,5a]-3:C[5,6a]-3:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(CC[6a]HH)(OH)	C(C[5]C[5,5a]C[5,6a]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,5a]C[5,6a]C)(H)	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(CC[6a]HH)(OH){1|H<1>,1|N<2>,1|O<1>,1|O<2>,2|C<3>}	C(C[5]C[5,5a]C[5,6a]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,5a]C[5,6a]C)(H)	110.7480	1.725	2	110.7480	2.977	2	110.7480	2.977	2	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5,6a]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(OH)	C(C[5]C[5,6a]2O)(CCH)(H)2	O(C[5]C[5,6a]2C)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(OH){2|H<1>,4|C<3>}	C(C[5]C[5,6a]2O)(CCH)(H)2	O(C[5]C[5,6a]2C)(H)	106.0085	1.423	2	106.0085	2.026	2	106.0085	2.026	2	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-3:Br-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CBrCH)(OH)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(Br)(H)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CBrCH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(Br)(H)	O(C[5]C[5,6a]C[5]C)(H)	112.5760	0.000	1	112.5760	0.000	1	112.5760	0.000	1	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	O(C[5]C[5,6a]C[5]C)(H)	109.8750	0.000	1	109.8750	0.000	1	108.9238	3.905	21	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	O(C[5]C[5,6a]C[5]C)(H)	111.9550	0.000	1	110.9730	0.725	3	108.9238	3.905	21	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	O(C[5]C[5,6a]C[5]C)(H)	110.4820	0.054	2	110.9730	0.725	3	108.9238	3.905	21	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CCO)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(CCO)(H)2	O(C[5]C[5,6a]C[5]C)(H)	107.9045	3.963	2	107.9045	15.708	2	108.9238	3.905	21	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CC[5a]O)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(CC[5a]O)(H)2	O(C[5]C[5,6a]C[5]C)(H)	109.6750	0.000	1	109.6750	0.000	1	108.9238	3.905	21	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(H)2	O(C[5]C[5,6a]C[5]C)(H)	108.9957	1.865	6	108.4075	3.377	13	108.9238	3.905	21	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){1|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(H)2	O(C[5]C[5,6a]C[5]C)(H)	104.9450	0.000	1	108.4075	3.377	13	108.9238	3.905	21	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(H)2	O(C[5]C[5,6a]C[5]C)(H)	108.3963	1.346	6	108.4075	3.377	13	108.9238	3.905	21	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(COO)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(COO)(H)2	O(C[5]C[5,6a]C[5]C)(H)	109.8250	0.000	1	109.8250	0.000	1	108.9238	3.905	21	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[5a]-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(OH)	C(C[5]C[5,6a]C[5]O)(C[5a]C[5a]O[5a])(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(OH){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(C[5a]C[5a]O[5a])(H)2	O(C[5]C[5,6a]C[5]C)(H)	110.3915	3.593	2	110.3915	12.908	2	110.3915	12.908	2	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CC[6a]HH)(OH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CC[6a]HH)(OH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]C[5]C)(H)	110.1450	0.000	1	110.1450	0.000	1	108.9282	5.652	6	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CC[6a]HH)(OH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CC[6a]HH)(OH){1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]C[5]C)(H)	106.4890	0.993	2	106.4890	0.986	2	108.9282	5.652	6	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]C[5]C)(H)	107.7870	0.000	1	110.1487	4.712	3	108.9282	5.652	6	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OH){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]C[5]C)(H)	111.3295	1.029	2	110.1487	4.712	3	108.9282	5.652	6	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:N-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHN)(OH)	C(C[5]C[5,6a]C[5]O)(NOO)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHN)(OH){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(NOO)(H)2	O(C[5]C[5,6a]C[5]C)(H)	110.2217	3.313	3	110.2217	10.978	3	110.2217	10.978	3	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:N[5a]-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN[5a]HH)(OH)	C(C[5]C[5,6a]C[5]O)(N[5a]C[5a]N[5a])(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN[5a]HH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(N[5a]C[5a]N[5a])(H)2	O(C[5]C[5,6a]C[5]C)(H)	106.9350	0.000	1	106.9350	0.000	1	106.9350	0.000	1	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(OH)	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(OH){1|Cl<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]N[5]C)(H)	106.7010	0.000	1	105.8982	1.354	5	105.8982	1.354	5	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(OH)	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(OH){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]N[5]C)(H)	105.6975	1.240	4	105.8982	1.354	5	105.8982	1.354	5	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:N-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CHHN)(OH)	C(C[5]C[5,6a]N[5]O)(NCC)(H)2	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CHHN)(OH){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6a]N[5]O)(NCC)(H)2	O(C[5]C[5,6a]N[5]C)(H)	103.4155	2.427	2	103.4155	5.893	2	103.4155	5.893	2	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5]-3:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,6a]O)2(CCHH)(OH)	C(C[5]C[5]2O)(CCO)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5,6a]O)2(CCHH)(OH){2|C<3>}	C(C[5]C[5]2O)(CCO)(H)2	O(C[5]C[5]2C)(H)	111.4990	0.000	1	111.4990	0.000	1	111.2135	0.163	2	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5]-3:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]N[5]C)(C[5]N[5]O)(CCHH)(OH)	C(C[5]C[5]2O)(CCH)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCHH)(OH){1|C<4>}	C(C[5]C[5]2O)(CCH)(H)2	O(C[5]C[5]2C)(H)	110.9280	0.000	1	110.9280	0.000	1	111.2135	0.163	2	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5]-3:C[5]-3:C-4:O-2:	C[5]-4:N-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]C)(C[5]N[5]O)(CHHN)(OH)	C(C[5]C[5]2O)(NOO)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(CHHN)(OH){1|C<3>,1|C<4>}	C(C[5]C[5]2O)(NOO)(H)2	O(C[5]C[5]2C)(H)	103.1750	0.297	2	103.1750	0.088	2	103.1750	0.088	2	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]C)(N[5]C[5]H)(CCHH)(OH)	C(C[5]C[5]N[5]O)(COO)(H)2	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]C)(N[5]C[5]H)(CCHH)(OH){1|O<1>,1|O<2>}	C(C[5]C[5]N[5]O)(COO)(H)2	O(C[5]C[5]N[5]C)(H)	105.8760	0.000	1	105.8760	0.000	1	106.6377	0.519	3	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(OH)	C(C[5]C[5]N[5]O)(COO)(H)2	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(OH){2|C<3>}	C(C[5]C[5]N[5]O)(COO)(H)2	O(C[5]C[5]N[5]C)(H)	107.0185	0.411	2	107.0185	0.169	2	106.6377	0.519	3	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]H)(N[5]C[5]H)(CC[6a]HH)(OH)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]H)(CC[6a]HH)(OH){1|C<3>,1|O<1>}	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5]N[5]C)(H)	107.0270	0.000	1	107.0270	0.000	1	110.0313	6.770	3	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(OH)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5]N[5]C)(H)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(OH){1|C<4>,1|S<1>}	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5]N[5]C)(H)	111.5335	0.006	2	111.5335	0.000	2	110.0313	6.770	3	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:1:	N[5]-3:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHH)(OH)	C(C[5]C[5]N[5]O)(COO)(H)2	O(C[5]C[5]N[5]C)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHH)(OH){4|C<3>}	C(C[5]C[5]N[5]O)(COO)(H)2	O(C[5]C[5]N[5]C)(H)	109.3790	0.000	1	109.3790	0.000	1	109.3790	0.000	1	108.3915	7.444	56	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:2:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OO)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]C[5]C)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OO){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]C[5]C)(OC)	103.3190	0.000	1	103.7950	0.453	2	103.7950	0.453	2	103.7950	0.453	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:2:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OO)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]C[5]C)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OO){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]C[5]C)(OC)	104.2710	0.000	1	103.7950	0.453	2	103.7950	0.453	2	103.7950	0.453	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:4:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OC)	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	O(C[5]C[5,6a]C[5]C)(CCCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OC){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	O(C[5]C[5,6a]C[5]C)(CCCH)	114.5050	0.000	1	114.5050	0.000	1	114.5050	0.000	1	109.0600	22.268	3	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:4:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OC)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]C[5]C)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OC){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]C[5]C)(CCHH)	106.5170	0.000	1	106.5170	0.000	1	106.3375	0.064	2	109.0600	22.268	3	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:1:1:	4:4:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OC)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]C[5]C)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OC){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6a]C[5]C)(CH3)	106.1580	0.000	1	106.1580	0.000	1	106.3375	0.064	2	109.0600	22.268	3	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:2:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:C-2:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CN)(H)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CN)(H)	O(C[5]C[5,6a]C[5]C)(H)	107.9952	2.669	4	107.9952	7.121	4	107.9952	7.121	4	107.3017	4.046	8	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:2:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HO)(OH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(OP)(H)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HO)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(OP)(H)	O(C[5]C[5,6a]C[5]C)(H)	106.6082	1.018	4	106.6082	1.037	4	106.6082	1.037	4	107.3017	4.046	8	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:2:1:	4:2:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:O-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HO)(OO)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(OO)(H)	O(C[5]C[5,6a]C[5]C)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HO)(OO){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(OO)(H)	O(C[5]C[5,6a]C[5]C)(OC)	103.9930	0.000	1	103.9930	0.000	1	103.9930	0.000	1	103.9930	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:3:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	O(C[5]C[5,6a]C[5]C)(H)	109.8205	1.448	6	109.8205	2.097	6	109.0224	6.206	7	109.0224	6.206	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:3:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CNO)(H)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CNO)(H)	O(C[5]C[5,6a]C[5]C)(H)	104.2340	0.000	1	104.2340	0.000	1	109.0224	6.206	7	109.0224	6.206	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:3:2:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:C-3:O-2:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(OH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(COO)(OC)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(OH){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(COO)(OC)	O(C[5]C[5,6a]C[5]C)(H)	112.1940	0.000	1	112.1940	0.000	1	112.1940	0.000	1	112.1940	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:4:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-3:C-4:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(CCHH)(H)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(CCHH)(H)	O(C[5]C[5,6a]C[5]C)(H)	110.8660	0.000	1	110.8660	0.000	1	110.8660	0.000	1	109.2497	4.486	3	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:4:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[5a]-3:C-4:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(OH)	C(C[5]C[5,6a]C[5]O)(C[5a]C[5a]O[5a])(CH3)(H)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(OH){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(C[5a]C[5a]O[5a])(CH3)(H)	O(C[5]C[5,6a]C[5]C)(H)	110.0310	0.000	1	110.0310	0.000	1	110.0310	0.000	1	109.2497	4.486	3	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:3:4:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CHHN)(H)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CHHN)(H)	O(C[5]C[5,6a]C[5]C)(H)	106.8520	0.000	1	106.8520	0.000	1	106.8520	0.000	1	109.2497	4.486	3	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CCHH)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CCHH)(OH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C(C[5]C[5,6a]C[5]O)(CCHH)(H)2	O(C[5]C[5,6a]C[5]C)(H)	110.2190	0.000	1	110.2190	0.000	1	108.8281	4.542	8	108.9738	4.146	16	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CH3)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CCHH)(OH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C(C[5]C[5,6a]C[5]O)(CH3)(H)2	O(C[5]C[5,6a]C[5]C)(H)	111.4370	0.000	1	111.4370	0.000	1	108.8281	4.542	8	108.9738	4.146	16	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5])(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CHHN)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5])(CCHH)(OH){1|H<1>,1|N<3>,3|C<3>}	C(C[5]C[5,6a]C[5]O)(CHHN)(H)2	O(C[5]C[5,6a]C[5]C)(H)	105.6470	0.000	1	105.6470	0.000	1	108.8281	4.542	8	108.9738	4.146	16	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CN[5]CH)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CCHH)(OH){1|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]O)(CN[5]CH)(H)2	O(C[5]C[5,6a]C[5]C)(H)	109.3320	0.000	1	109.3320	0.000	1	108.8281	4.542	8	108.9738	4.146	16	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CHHN)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(CCHH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(CHHN)(H)2	O(C[5]C[5,6a]C[5]C)(H)	108.4590	0.000	1	108.4590	0.000	1	108.8281	4.542	8	108.9738	4.146	16	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CCHH)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(CCHH)(H)2	O(C[5]C[5,6a]C[5]C)(H)	109.9340	0.284	2	109.9340	0.081	2	108.8281	4.542	8	108.9738	4.146	16	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:1:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]N[5])(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CHHN)(H)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]N[5])(CCHH)(OH){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]O)(CHHN)(H)2	O(C[5]C[5,6a]C[5]C)(H)	105.6630	0.000	1	105.6630	0.000	1	108.8281	4.542	8	108.9738	4.146	16	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:1:1:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:C-4:Br-1:Br-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CBr2C)(OH)	C(C[5]C[5,6a]N[5]O)(CHHO)(Br)2	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CBr2C)(OH){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6a]N[5]O)(CHHO)(Br)2	O(C[5]C[5,6a]N[5]C)(H)	110.8280	0.000	1	110.8280	0.000	1	110.8280	0.000	1	108.9738	4.146	16	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:1:1:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCHH)(OH)	C(C[5]C[5,6a]N[5]O)(CCHH)(H)2	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCHH)(OH){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6a]N[5]O)(CCHH)(H)2	O(C[5]C[5,6a]N[5]C)(H)	106.2780	0.631	2	106.2780	0.398	2	107.7930	7.085	3	108.9738	4.146	16	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:1:1:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(OH)	C(C[5]C[5,6a]N[5]O)(CHHN)(H)2	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(OH){1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[5,6a]N[5]O)(CHHN)(H)2	O(C[5]C[5,6a]N[5]C)(H)	110.8230	0.000	1	110.8230	0.000	1	107.7930	7.085	3	108.9738	4.146	16	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:1:1:	4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CCHH)(OH)	C(C[5]C[5]N[5]O)(CHHN)(H)2	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CCHH)(OH){2|C<3>}	C(C[5]C[5]N[5]O)(CHHN)(H)2	O(C[5]C[5]N[5]C)(H)	110.2480	0.000	1	110.2480	0.000	1	109.6873	2.134	4	108.9738	4.146	16	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:1:1:	4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(CCHH)(OH)	C(C[5]C[5]N[5]O)(CH3)(H)2	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CCHH)(OH){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]O)(CH3)(H)2	O(C[5]C[5]N[5]C)(H)	107.5100	0.000	1	107.5100	0.000	1	109.6873	2.134	4	108.9738	4.146	16	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:1:1:	4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(OH)	C(C[5]C[5]N[5]O)(CCCH)(H)2	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(OH){2|C<3>}	C(C[5]C[5]N[5]O)(CCCH)(H)2	O(C[5]C[5]N[5]C)(H)	110.4955	0.203	2	110.4955	0.041	2	109.6873	2.134	4	108.9738	4.146	16	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:1:1:	4:4:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(OC)	C(C[5]C[5]N[5]O)(CCCH)(H)2	O(C[5]C[5]N[5]C)(CH3)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(OC){2|C<3>}	C(C[5]C[5]N[5]O)(CCCH)(H)2	O(C[5]C[5]N[5]C)(CH3)	105.4700	0.000	1	105.4700	0.000	1	105.4700	0.000	1	105.4700	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:2:1:	4:4:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:Si-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHO)(OSi)	C(C[5]C[5,6a]C[5]O)(CCHO)(OSi)(H)	O(C[5]C[5,6a]C[5]C)(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHO)(OSi){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]O)(CCHO)(OSi)(H)	O(C[5]C[5,6a]C[5]C)(SiC3)	107.7365	2.118	2	107.7365	4.485	2	107.7365	4.485	2	107.7365	4.485	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:3:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-4:C-3:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH)	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(CCH)(H)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(CCH)(H)	O(C[5]C[5,6a]C[5]C)(H)	111.6260	0.000	1	111.6260	0.000	1	110.8725	1.136	2	110.5265	6.564	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:3:1:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-4:C-3:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(H)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(H)	O(C[5]C[5,6a]C[5]C)(H)	110.1190	0.000	1	110.1190	0.000	1	110.8725	1.136	2	110.5265	6.564	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:3:1:	4:1:	C[5]-3:C[5]-3:C-4:O-2:	C[5]-4:C-4:C-3:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,6a]O)2(CCCH)(OH)	C(C[5]C[5]2O)(CCHH)(CCO)(H)	O(C[5]C[5]2C)(H)	C[5](C[5]C[5,6a]O)2(CCCH)(OH){2|C<3>}	C(C[5]C[5]2O)(CCHH)(CCO)(H)	O(C[5]C[5]2C)(H)	113.1870	0.000	1	113.1870	0.000	1	110.1805	18.078	2	110.5265	6.564	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:3:1:	4:1:	C[5]-3:C[5]-3:C-4:O-2:	C[5]-4:C-4:C-3:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,6a]O)2(CCCH)(OH)	C(C[5]C[5]2O)(CH3)(CCO)(H)	O(C[5]C[5]2C)(H)	C[5](C[5]C[5,6a]O)2(CCCH)(OH){2|C<3>}	C(C[5]C[5]2O)(CH3)(CCO)(H)	O(C[5]C[5]2C)(H)	107.1740	0.000	1	107.1740	0.000	1	110.1805	18.078	2	110.5265	6.564	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:3:1:	4:4:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC)	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	O(C[5]C[5,6a]C[5]C)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC){1|Br<1>,1|C<4>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	O(C[5]C[5,6a]C[5]C)(CCHH)	117.0460	0.741	2	115.3145	4.184	4	115.3145	4.184	4	115.3145	4.184	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:3:1:	4:4:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC)	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	O(C[5]C[5,6a]C[5]C)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	O(C[5]C[5,6a]C[5]C)(CCHH)	113.5830	0.098	2	115.3145	4.184	4	115.3145	4.184	4	115.3145	4.184	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:3:3:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-4:C-3:N-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCN)(OH)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(NHS)	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCN)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(NHS)	O(C[5]C[5,6a]C[5]C)(H)	111.7580	0.000	1	111.7580	0.000	1	111.7580	0.000	1	111.7580	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:4:1:	4:4:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC)	C(C[5]C[5,6a]C[5]O)(CC[5]HH)(CH3)(H)	O(C[5]C[5,6a]C[5]C)(CC[5]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(CC[5]HH)(CH3)(H)	O(C[5]C[5,6a]C[5]C)(CC[5]HH)	113.3800	0.000	1	113.3800	0.000	1	113.3800	0.000	1	113.3800	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:4:4:	4:1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C[6]-4:C-4:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CC)(OH)	C(C[5]C[5,6a]C[5]O)(C[6]C[6]2H)(CH3)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CC)(OH){2|C<3>,2|C<4>}	C(C[5]C[5,6a]C[5]O)(C[6]C[6]2H)(CH3)2	O(C[5]C[5,6a]C[5]C)(H)	112.4920	0.000	1	112.4920	0.000	1	112.4920	0.000	1	112.4920	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:3:4:2:	4:4:4:4:	4:4:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C-4:	C[5](C[5]C[5]O)(N[5]C[5]H)(CC3)(OC)	C(C[5]C[5]N[5]O)(CH3)3	O(C[5]C[5]N[5]C)(CCHH)	C[5](C[5]C[5]O)(N[5]C[5]H)(CC3)(OC){1|C<3>,1|C<4>}	C(C[5]C[5]N[5]O)(CH3)3	O(C[5]C[5]N[5]C)(CCHH)	107.4460	0.280	2	107.4460	0.078	2	107.4460	0.078	2	107.4460	0.078	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:1:1:1:	4:1:	C[5,5a]-3:C[5]-4:C-4:O-2:	C[5]-4:Cl-1:Cl-1:Cl-1:	C[5]-4:H-1:	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CCl3)(OH)	C(C[5]C[5,5a]C[5]O)(Cl)3	O(C[5]C[5,5a]C[5]C)(H)	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[5,5a]C[5]O)(Cl)3	O(C[5]C[5,5a]C[5]C)(H)	107.8590	0.000	1	107.8590	0.000	1	107.8590	0.000	1	108.2447	7.858	12	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:1:1:1:	4:1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(CH3)(OH)	C(C[5]C[5,6a]C[5,5]O)(H)3	O(C[5]C[5,6a]C[5,5]C)(H)	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(C[5]C[5,6a]C[5,5]O)(H)3	O(C[5]C[5,6a]C[5,5]C)(H)	109.6500	0.000	1	109.6500	0.000	1	111.0075	0.855	4	108.2447	7.858	12	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:1:1:1:	4:1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(CH3)(OH)	C(C[5]C[5,6a]C[5,5]O)(H)3	O(C[5]C[5,6a]C[5,5]C)(H)	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(C[5]C[5,6a]C[5,5]O)(H)3	O(C[5]C[5,6a]C[5,5]C)(H)	111.4705	0.326	2	111.4705	0.106	2	111.0075	0.855	4	108.2447	7.858	12	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:1:1:1:	4:1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(CH3)(OH)	C(C[5]C[5,6a]C[5,5]O)(H)3	O(C[5]C[5,6a]C[5,5]C)(H)	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(C[5]C[5,6a]C[5,5]O)(H)3	O(C[5]C[5,6a]C[5,5]C)(H)	111.4390	0.000	1	111.4390	0.000	1	111.0075	0.855	4	108.2447	7.858	12	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:1:1:1:	4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5]-4:Cl-1:Cl-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCl2H)(OH)	C(C[5]C[5,6a]C[5]O)(Cl)2(H)	O(C[5]C[5,6a]C[5]C)(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(C[5]C[5,6a]C[5]O)(Cl)2(H)	O(C[5]C[5,6a]C[5]C)(H)	106.5280	0.000	1	106.5280	0.000	1	106.5280	0.000	1	108.2447	7.858	12	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:1:1:1:	4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)(OH)	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)(OH){1|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(H)	105.5430	0.000	1	105.5430	0.000	1	107.3708	6.365	5	108.2447	7.858	12	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:1:1:1:	4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(H)	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(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(H)	104.9120	0.000	1	105.6010	0.949	2	107.3708	6.365	5	108.2447	7.858	12	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:1:1:1:	4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(H)	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(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(H)	106.2900	0.000	1	105.6010	0.949	2	107.3708	6.365	5	108.2447	7.858	12	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:1:1:1:	4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]RuC)(CH3)(OH)	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]RuC)(CH3)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(H)	110.5550	0.000	1	110.5550	0.000	1	107.3708	6.365	5	108.2447	7.858	12	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:1:1:1:	4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CH3)(OH)	C(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(H)	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(C[5]C[5,6a]C[5]O)(H)3	O(C[5]C[5,6a]C[5]C)(H)	109.5540	0.000	1	109.5540	0.000	1	107.3708	6.365	5	108.2447	7.858	12	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:1:1:1:	4:1:	N[5]-3:C[5]-4:C-4:O-2:	C[5]-4:Cl-1:H-1:H-1:	C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(CClHH)(OH)	C(C[5]C[5]N[5]O)(Cl)(H)2	O(C[5]C[5]N[5]C)(H)	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(CClHH)(OH){1|N<3>,2|C<3>}	C(C[5]C[5]N[5]O)(Cl)(H)2	O(C[5]C[5]N[5]C)(H)	103.6660	0.000	1	103.6660	0.000	1	103.6660	0.000	1	108.2447	7.858	12	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:1:1:1:	4:4:	C[5]-3:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]C[6])(C[5]C[5]SiH)(CH3)(OC)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(CH3)	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(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(CH3)	103.5910	0.000	1	103.5910	0.000	1	103.6625	0.010	2	108.3640	29.491	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:1:1:1:	4:4:	C[5]-3:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[5a]C[5])(C[5]C[5]HH)(CH3)(OC)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(CH3)	C[5](C[5]C[5a]C[5])(C[5]C[5]HH)(CH3)(OC){1|O<1>,3|C<3>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(CH3)	103.7340	0.000	1	103.7340	0.000	1	103.6625	0.010	2	108.3640	29.491	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:1:1:1:	4:4:	N[5,5]-3:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CH3)(OC)	C(C[5]N[5,5]C[5]O)(H)3	O(C[5]N[5,5]C[5]C)(CH3)	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(C[5]N[5,5]C[5]O)(H)3	O(C[5]N[5,5]C[5]C)(CH3)	113.0655	0.217	2	113.0655	0.047	2	113.0655	0.047	2	108.3640	29.491	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5]-4:C-3:F-1:F-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCFF)(OH)	C(C[5]C[5,6a]C[5]O)(COO)(F)2	O(C[5]C[5,6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCFF)(OH){2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]O)(COO)(F)2	O(C[5]C[5,6a]C[5]C)(H)	106.8510	0.453	2	106.8510	0.205	2	106.8510	0.205	2	108.3767	7.085	3	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:3:1:1:	4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(OH)	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	O(C[5]C[5,6a]C[5]C)(H)	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[5,6a]C[5]O)(CCC)(H)2	O(C[5]C[5,6a]C[5]C)(H)	111.4280	0.000	1	111.4280	0.000	1	111.4280	0.000	1	108.3767	7.085	3	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:3:4:1:	4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]CH)(OH)	C(C[5]C[5,6a]C[5]O)(C[6a]N[6a]2)(CCHH)(H)	O(C[5]C[5,6a]C[5]C)(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(C[5]C[5,6a]C[5]O)(C[6a]N[6a]2)(CCHH)(H)	O(C[5]C[5,6a]C[5]C)(H)	103.5550	0.000	1	103.5550	0.000	1	103.5550	0.000	1	103.5550	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:4:1:1:	4:1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	C[5]-4:C[6]-4:H-1:H-1:	C[5]-4: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(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	O(C[5]C[5,6a]C[5,5]C)(H)	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(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	O(C[5]C[5,6a]C[5,5]C)(H)	111.5380	0.963	2	110.0080	7.486	3	110.0080	7.486	3	109.9724	5.326	5	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:4:1:1:	4:1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	C[5]-4:C[6]-4:H-1:H-1:	C[5]-4: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(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	O(C[5]C[5,6a]C[5,5]C)(H)	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(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	O(C[5]C[5,6a]C[5,5]C)(H)	106.9480	0.000	1	110.0080	7.486	3	110.0080	7.486	3	109.9724	5.326	5	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:4:1:1:	4:1:	C[5,6a]-3:C[5,6]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(OH)	C(C[5]C[5,6a]C[5,6]O)(CN[5]HH)(H)2	O(C[5]C[5,6a]C[5,6]C)(H)	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(C[5]C[5,6a]C[5,6]O)(CN[5]HH)(H)2	O(C[5]C[5,6a]C[5,6]C)(H)	108.1410	0.000	1	108.1410	0.000	1	108.1410	0.000	1	109.9724	5.326	5	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:4:1:1:	4:1:	C[5]-3:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,5]O)(C[5]O[5]CC)(CCHH)(OH)	C(C[5]C[5]2O)(CC[5]HH)(H)2	O(C[5]C[5]2C)(H)	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]2O)(CC[5]HH)(H)2	O(C[5]C[5]2C)(H)	111.6970	0.000	1	111.6970	0.000	1	111.6970	0.000	1	109.9724	5.326	5	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:4:1:1:	4:4:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	C[5]-4:C[6]-4:H-1:H-1:	C[5]-4:C[6]-4:	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(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	O(C[5]C[5,6a]C[5,5]C)(C[6]C[6,6a]N[6]C)	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(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	O(C[5]C[5,6a]C[5,5]C)(C[6]C[6,6a]N[6]C)	115.0320	0.000	1	115.0320	0.000	1	115.0320	0.000	1	112.9335	8.807	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	3:4:4:2:	4:4:1:1:	4:4:	C[5]-3:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(OC)	C(C[5]C[5]2O)(CCHH)(H)2	O(C[5]C[5]2C)(CH3)	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(C[5]C[5]2O)(CCHH)(H)2	O(C[5]C[5]2C)(CH3)	110.8350	0.000	1	110.8350	0.000	1	110.8350	0.000	1	112.9335	8.807	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:2:4:	4:1:1:1:	4:4:	C[5]-4:O[5]-2:O-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5]O[5]CC)(O[5]C[5])(OC[5])(CH3)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5,5]C[5]H)(C[5]C[5]O[5]C)	C[5](C[5]O[5]CC)(O[5]C[5])(OC[5])(CH3){1|O<1>}	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5,5]C[5]H)(C[5]C[5]O[5]C)	114.6850	0.000	1	114.6850	0.000	1	114.6850	0.000	1	114.6850	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:2:4:	4:2:1:1:	4:4:	C[5]-4:O[5]-2:O-2:C-4:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[6]-4:	C[5](C[5]C[5]HO)(O[5]C[5])(OC[6])(CHHO)	C(C[5]C[5]O[5]O)(OC)(H)2	O(C[5]C[5]O[5]C)(C[6]C[6]O[6]H)	C[5](C[5]C[5]HO)(O[5]C[5])(OC[6])(CHHO){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]O[5]O)(OC)(H)2	O(C[5]C[5]O[5]C)(C[6]C[6]O[6]H)	111.8137	3.887	3	111.8137	15.110	3	110.1295	5.824	12	110.1295	5.824	12	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:2:4:	4:2:1:1:	4:4:	C[5]-4:O[5]-2:O-2:C-4:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[6]-4:	C[5](C[5]C[5]HO)(O[5]C[5])(OC[6])(CHHO)	C(C[5]C[5]O[5]O)(OH)(H)2	O(C[5]C[5]O[5]C)(C[6]C[6]2H)	C[5](C[5]C[5]HO)(O[5]C[5])(OC[6])(CHHO){1|O<2>,3|H<1>}	C(C[5]C[5]O[5]O)(OH)(H)2	O(C[5]C[5]O[5]C)(C[6]C[6]2H)	110.3370	0.000	1	110.3370	0.000	1	110.1295	5.824	12	110.1295	5.824	12	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:2:4:	4:2:1:1:	4:4:	C[5]-4:O[5]-2:O-2:C-4:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[6]-4:	C[5](C[5]C[5]HO)(O[5]C[5])(OC[6])(CHHO)	C(C[5]C[5]O[5]O)(OH)(H)2	O(C[5]C[5]O[5]C)(C[6]C[6]O[6]H)	C[5](C[5]C[5]HO)(O[5]C[5])(OC[6])(CHHO){1|C<4>,1|I<1>,2|H<1>}	C(C[5]C[5]O[5]O)(OH)(H)2	O(C[5]C[5]O[5]C)(C[6]C[6]O[6]H)	109.9870	0.000	1	109.4720	3.119	8	110.1295	5.824	12	110.1295	5.824	12	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:2:4:	4:2:1:1:	4:4:	C[5]-4:O[5]-2:O-2:C-4:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[6]-4:	C[5](C[5]C[5]HO)(O[5]C[5])(OC[6])(CHHO)	C(C[5]C[5]O[5]O)(OH)(H)2	O(C[5]C[5]O[5]C)(C[6]C[6]O[6]H)	C[5](C[5]C[5]HO)(O[5]C[5])(OC[6])(CHHO){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]O[5]O)(OH)(H)2	O(C[5]C[5]O[5]C)(C[6]C[6]O[6]H)	109.3984	1.894	7	109.4720	3.119	8	110.1295	5.824	12	110.1295	5.824	12	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:2:4:	4:4:1:1:	4:4:	C[5]-4:O[5]-2:O-2:C-4:	C[5]-4:C-4:H-1:H-1:	C[6]-4:C[5]-4:	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(OC[6])(CCHH)	C(C[5]C[5]O[5]O)(CCHH)(H)2	O(C[6]C[5,6]C[6,6]H)(C[5]C[5]O[5]C)	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(C[5]C[5]O[5]O)(CCHH)(H)2	O(C[6]C[5,6]C[6,6]H)(C[5]C[5]O[5]C)	105.0820	0.000	1	105.0820	0.000	1	105.0820	0.000	1	105.0820	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:2:4:	4:4:4:2:	4:4:	C[5]-4:O-2:O[5]-2:C-4:	C[5]-4:C-4:C-4:O-2:	C[5,3x6]-4:C[5]-4:	C[5](C[5]C[5]HH)(OC[5,3x6])(O[5]C[5])(CCCO)	C(C[5]C[5]O[5]O)(CH3)2(OH)	O(C[5,3x6]C[5,6,6]2C[6,6])(C[5]C[5]O[5]C)	C[5](C[5]C[5]HH)(OC[5,3x6])(O[5]C[5])(CCCO){1|H<1>,3|C<4>}	C(C[5]C[5]O[5]O)(CH3)2(OH)	O(C[5,3x6]C[5,6,6]2C[6,6])(C[5]C[5]O[5]C)	105.9040	0.000	1	105.9040	0.000	1	105.9040	0.000	1	105.9040	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5,5,6]C[5,6]H)(O[5]C[5,6])(CH3)(OH)	C(C[5]C[5,5]O[5]O)(H)3	O(C[5]C[5,5]O[5]C)(H)	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(C[5]C[5,5]O[5]O)(H)3	O(C[5]C[5,5]O[5]C)(H)	111.5930	0.000	1	111.5930	0.000	1	111.0037	2.104	4	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]C[5]C)(O[5]C[5])(CH3)(OH)	C(C[5]C[5,5]O[5]O)(H)3	O(C[5]C[5,5]O[5]C)(H)	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]C[5,5]O[5]O)(H)3	O(C[5]C[5,5]O[5]C)(H)	109.8205	0.067	2	109.8205	0.005	2	111.0037	2.104	4	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CH3)(OH)	C(C[5]C[5,5]O[5]O)(H)3	O(C[5]C[5,5]O[5]C)(H)	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(C[5]C[5,5]O[5]O)(H)3	O(C[5]C[5,5]O[5]C)(H)	112.7810	0.000	1	112.7810	0.000	1	111.0037	2.104	4	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5,6]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CH3)(OH)	C(C[5]C[5,6]O[5]O)(H)3	O(C[5]C[5,6]O[5]C)(H)	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(C[5]C[5,6]O[5]O)(H)3	O(C[5]C[5,6]O[5]C)(H)	110.9425	0.965	2	110.9425	0.932	2	110.9425	0.932	2	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5]-4:N[5]-2:C-4:O-2:	C[5]-4:F-1:F-1:F-1:	C[5]-4:H-1:	C[5](C[5]O[5]CH)(N[5]C[5])(CF3)(OH)	C(C[5]C[5]N[5]O)(F)3	O(C[5]C[5]N[5]C)(H)	C[5](C[5]O[5]CH)(N[5]C[5])(CF3)(OH){1|C<3>}	C(C[5]C[5]N[5]O)(F)3	O(C[5]C[5]N[5]C)(H)	109.5820	0.294	2	109.5820	0.087	2	108.1550	6.152	3	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5]-4:N[5]-2:C-4:O-2:	C[5]-4:F-1:F-1:F-1:	C[5]-4:H-1:	C[5](C[5]S[5]CH)(N[5]C[5])(CF3)(OH)	C(C[5]C[5]N[5]O)(F)3	O(C[5]C[5]N[5]C)(H)	C[5](C[5]S[5]CH)(N[5]C[5])(CF3)(OH){1|C<3>}	C(C[5]C[5]N[5]O)(F)3	O(C[5]C[5]N[5]C)(H)	105.3010	0.000	1	105.3010	0.000	1	108.1550	6.152	3	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5]-4:N[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,5]HH)(N[5]C[5])(CH3)(OH)	C(C[5]C[5]N[5]O)(H)3	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5,5]HH)(N[5]C[5])(CH3)(OH){1|C<3>,2|C<4>}	C(C[5]C[5]N[5]O)(H)3	O(C[5]C[5]N[5]C)(H)	110.6340	0.000	1	110.6340	0.000	1	110.9400	0.085	3	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5]-4:N[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6])(CH3)(OH)	C(C[5]C[5]N[5]O)(H)3	O(C[5]C[5]N[5]C)(H)	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(C[5]C[5]N[5]O)(H)3	O(C[5]C[5]N[5]C)(H)	111.0930	0.174	2	111.0930	0.030	2	110.9400	0.085	3	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5]-4:N[5]-2:C-4:O-2:	C[5]-4:H-1:I-1:I-1:	C[5]-4:H-1:	C[5](C[5]N[5]HH)(N[5]C[5])(CHII)(OH)	C(C[5]C[5]N[5]O)(H)(I)2	O(C[5]C[5]N[5]C)(H)	C[5](C[5]N[5]HH)(N[5]C[5])(CHII)(OH){1|C<3>,1|S<4>}	C(C[5]C[5]N[5]O)(H)(I)2	O(C[5]C[5]N[5]C)(H)	109.5730	0.000	1	109.5730	0.000	1	109.5730	0.000	1	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:F-1:F-1:F-1:	C[5]-4:H-1:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CF3)(OH)	C(C[5]C[5]O[5]O)(F)3	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CF3)(OH){2|C<3>}	C(C[5]C[5]O[5]O)(F)3	O(C[5]C[5]O[5]C)(H)	108.9150	0.000	1	108.9150	0.000	1	110.3225	0.905	4	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:F-1:F-1:F-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CF3)(OH)	C(C[5]C[5]O[5]O)(F)3	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CF3)(OH){1|C<2>,1|C<3>}	C(C[5]C[5]O[5]O)(F)3	O(C[5]C[5]O[5]C)(H)	110.7660	0.000	1	110.7660	0.000	1	110.3225	0.905	4	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:F-1:F-1:F-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(O[5]O[5])(CF3)(OH)	C(C[5]C[5]O[5]O)(F)3	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5]HH)(O[5]O[5])(CF3)(OH){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]O)(F)3	O(C[5]C[5]O[5]C)(H)	110.8045	0.271	2	110.8045	0.073	2	110.3225	0.905	4	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:F-1:F-1:H-1:	C[5]-4:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CFFH)(OH)	C(C[5]C[5]O[5]O)(F)2(H)	O(C[5]C[5]O[5]C)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CFFH)(OH){2|C<4>}	C(C[5]C[5]O[5]O)(F)2(H)	O(C[5]C[5]O[5]C)(H)	108.1700	0.000	1	108.1700	0.000	1	108.1700	0.000	1	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(CH3)(OH)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(H)	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(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(H)	111.8020	0.000	1	111.8020	0.000	1	110.5711	4.363	7	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(O[5]C[5,5])(CH3)(OH)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(H)	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]O[5]O)(H)3	O(C[5]C[5]O[5]C)(H)	112.0060	0.000	1	110.8290	3.553	3	110.5711	4.363	7	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(O[5]C[5,5])(CH3)(OH)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5]CH)(O[5]C[5,5])(CH3)(OH){1|H<1>,3|C<3>}	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(H)	110.2405	2.242	2	110.8290	3.553	3	110.5711	4.363	7	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CN)(O[5]C[5])(CH3)(OH)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5]CN)(O[5]C[5])(CH3)(OH){1|C<3>,1|C<4>}	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(H)	108.6170	0.000	1	108.6170	0.000	1	110.5711	4.363	7	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CO)(O[5]C[5])(CH3)(OH)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5]CO)(O[5]C[5])(CH3)(OH){1|C<3>,1|C<4>}	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(H)	113.1480	0.000	1	113.1480	0.000	1	110.5711	4.363	7	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(OH)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(OH){2|C<3>,2|H<1>}	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(H)	107.9440	0.000	1	107.9440	0.000	1	110.5711	4.363	7	110.2486	2.999	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:2:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:	C[5](C[5]C[5]CH)(O[5]O[5])(CH3)(OO)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(OH)	C[5](C[5]C[5]CH)(O[5]O[5])(CH3)(OO){1|O<1>}	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(OH)	104.9345	0.186	2	104.9345	0.035	2	109.1532	15.397	5	109.1532	15.397	5	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:2:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:	C[5](C[5]C[5]HH)(O[5]C[5,6])(CH3)(OO)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(OH)	C[5](C[5]C[5]HH)(O[5]C[5,6])(CH3)(OO){2|C<4>,2|H<1>}	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(OH)	110.7510	0.000	1	110.7510	0.000	1	109.1532	15.397	5	109.1532	15.397	5	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:2:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:	C[5](C[5]C[5]HH)(O[5]O[5])(CH3)(OO)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(OH)	C[5](C[5]C[5]HH)(O[5]O[5])(CH3)(OO){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(OH)	112.5730	0.117	2	112.5730	0.014	2	109.1532	15.397	5	109.1532	15.397	5	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:4:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC)	C(C[5]C[5,5]O[5]O)(H)3	O(C[5]C[5,5]O[5]C)(CH3)	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]C[5,5]O[5]O)(H)3	O(C[5]C[5,5]O[5]C)(CH3)	114.7410	0.000	1	114.8435	0.472	10	114.8435	0.472	10	113.6235	8.137	30	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:4:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC)	C(C[5]C[5,5]O[5]O)(H)3	O(C[5]C[5,5]O[5]C)(CH3)	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]C[5,5]O[5]O)(H)3	O(C[5]C[5,5]O[5]C)(CH3)	115.1060	0.000	1	114.8435	0.472	10	114.8435	0.472	10	113.6235	8.137	30	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:4:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC)	C(C[5]C[5,5]O[5]O)(H)3	O(C[5]C[5,5]O[5]C)(CH3)	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]C[5,5]O[5]O)(H)3	O(C[5]C[5,5]O[5]C)(CH3)	114.8235	0.772	8	114.8435	0.472	10	114.8435	0.472	10	113.6235	8.137	30	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:4:	C[5,6]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](C[5,6]C[5,6,6]C[6]H)(O[5]C[5])(CH3)(OC)	C(C[5]C[5,6]O[5]O)(H)3	O(C[5]C[5,6]O[5]C)(CH3)	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(C[5]C[5,6]O[5]O)(H)3	O(C[5]C[5,6]O[5]C)(CH3)	112.6360	0.000	1	112.6360	0.000	1	112.6360	0.000	1	113.6235	8.137	30	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:4:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(OC)	C(C[5]C[5]O[5]O)(Br)(H)2	O(C[5]C[5]O[5]C)(CC[6a]CH)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(OC){4|H<1>}	C(C[5]C[5]O[5]O)(Br)(H)2	O(C[5]C[5]O[5]C)(CC[6a]CH)	112.2640	0.000	1	112.2640	0.000	1	112.2640	0.000	1	113.6235	8.137	30	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:4:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:C[6]-4:	C[5](C[5]C[5]HO)(O[5]C[5])(CBrHH)(OC[6])	C(C[5]C[5]O[5]O)(Br)(H)2	O(C[5]C[5]O[5]C)(C[6]C[6]O[6]H)	C[5](C[5]C[5]HO)(O[5]C[5])(CBrHH)(OC[6]){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]O[5]O)(Br)(H)2	O(C[5]C[5]O[5]C)(C[6]C[6]O[6]H)	115.3740	0.000	1	115.3740	0.000	1	115.3740	0.000	1	113.6235	8.137	30	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:4:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:Cl-1:H-1:H-1:	C[5]-4:C[6]-4:	C[5](C[5]C[5]HO)(O[5]C[5])(CClHH)(OC[6])	C(C[5]C[5]O[5]O)(Cl)(H)2	O(C[5]C[5]O[5]C)(C[6]C[6]O[6]H)	C[5](C[5]C[5]HO)(O[5]C[5])(CClHH)(OC[6]){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]O[5]O)(Cl)(H)2	O(C[5]C[5]O[5]C)(C[6]C[6]O[6]H)	109.8197	4.680	4	109.8197	21.906	4	109.8197	21.906	4	113.6235	8.137	30	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:4:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]CH)(O[5]C[5,5])(CH3)(OC)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(CH3)	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]O[5]O)(H)3	O(C[5]C[5]O[5]C)(CH3)	110.9340	4.987	3	110.9340	24.869	3	113.9012	7.197	13	113.6235	8.137	30	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:4:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]N[5]CO)(O[5]C[5])(CH3)(OC)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(CH3)	C[5](C[5]N[5]CO)(O[5]C[5])(CH3)(OC){1|C<3>,1|O<1>}	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(CH3)	115.1328	0.322	4	114.8821	0.194	9	113.9012	7.197	13	113.6235	8.137	30	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:4:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]N[5]CO)(O[5]C[5])(CH3)(OC)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(CH3)	C[5](C[5]N[5]CO)(O[5]C[5])(CH3)(OC){1|C<4>,1|O<1>}	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(CH3)	114.6816	0.443	5	114.8821	0.194	9	113.9012	7.197	13	113.6235	8.137	30	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:1:1:1:	4:4:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(OC)	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(CC[5]2H)	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(OC){1|O<1>}	C(C[5]C[5]O[5]O)(H)3	O(C[5]C[5]O[5]C)(CC[5]2H)	113.9750	0.000	1	113.9750	0.000	1	113.9012	7.197	13	113.6235	8.137	30	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:2:1:1:	4:1:	C[5,5,6]-4:O[5]-2:C-4:O-2:	C[5]-4:S-2:F-1:F-1:	C[5]-4:H-1:	C[5](C[5,5,6]C[5,5,6]2H)(O[5]C[5])(CFFS)(OH)	C(C[5]C[5,5,6]O[5]O)(SC[6a])(F)2	O(C[5]C[5,5,6]O[5]C)(H)	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(C[5]C[5,5,6]O[5]O)(SC[6a])(F)2	O(C[5]C[5,5,6]O[5]C)(H)	110.8430	0.000	1	110.8430	0.000	1	110.8430	0.000	1	109.0225	6.628	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:2:1:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(OH)	C(C[5]C[5]O[5]O)(OH)(H)2	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(OH){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]O[5]O)(OH)(H)2	O(C[5]C[5]O[5]C)(H)	107.2020	0.000	1	107.2020	0.000	1	107.2020	0.000	1	109.0225	6.628	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:2:1:1:	4:4:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(OC)	C(C[5]C[5]O[5]O)(OH)(H)2	O(C[5]C[5]O[5]C)(CH3)	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(OC){1|F<1>,1|N<3>,2|H<1>}	C(C[5]C[5]O[5]O)(OH)(H)2	O(C[5]C[5]O[5]C)(CH3)	111.0320	0.802	2	108.9463	13.372	3	108.9463	13.372	3	108.9463	13.372	3	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:2:1:1:	4:4:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(OC)	C(C[5]C[5]O[5]O)(OH)(H)2	O(C[5]C[5]O[5]C)(CH3)	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(OC){1|N<3>,1|O<2>,2|H<1>}	C(C[5]C[5]O[5]O)(OH)(H)2	O(C[5]C[5]O[5]C)(CH3)	104.7750	0.000	1	108.9463	13.372	3	108.9463	13.372	3	108.9463	13.372	3	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:3:1:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHH)(OH)	C(C[5]C[5]O[5]O)(CCH)(H)2	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHH)(OH){1|O<2>,3|C<4>}	C(C[5]C[5]O[5]O)(CCH)(H)2	O(C[5]C[5]O[5]C)(H)	107.7455	2.314	2	107.7455	5.356	2	108.5230	4.492	3	108.8310	3.374	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:3:1:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(OH)	C(C[5]C[5]O[5]O)(COO)(H)2	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(OH){1|O<1>,2|C<4>}	C(C[5]C[5]O[5]O)(COO)(H)2	O(C[5]C[5]O[5]C)(H)	110.0780	0.000	1	110.0780	0.000	1	108.5230	4.492	3	108.8310	3.374	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:3:1:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:N-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(OH)	C(C[5]C[5]O[5]O)(NCC)(H)2	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(OH){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]O[5]O)(NCC)(H)2	O(C[5]C[5]O[5]C)(H)	109.7550	0.000	1	109.7550	0.000	1	109.7550	0.000	1	108.8310	3.374	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:4:1:1:	4:1:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5,5,6]C[5,5]H)(O[5]C[5,6])(CCHH)(OH)	C(C[5]C[5,5]O[5]O)(CH3)(H)2	O(C[5]C[5,5]O[5]C)(H)	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(C[5]C[5,5]O[5]O)(CH3)(H)2	O(C[5]C[5,5]O[5]C)(H)	111.0700	0.000	1	111.0700	0.000	1	109.2240	6.815	2	107.2871	6.146	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:4:1:1:	4:1:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]O[5]O)(O[5]C[5])(CCHH)(OH)	C(C[5]C[5,5]O[5]O)(CC3)(H)2	O(C[5]C[5,5]O[5]C)(H)	C[5](C[5,5]C[5,5]O[5]O)(O[5]C[5])(CCHH)(OH){1|H<1>,4|C<4>}	C(C[5]C[5,5]O[5]O)(CC3)(H)2	O(C[5]C[5,5]O[5]C)(H)	107.3780	0.000	1	107.3780	0.000	1	109.2240	6.815	2	107.2871	6.146	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:4:1:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C-4:F-1:F-1:	C[5]-4:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCFF)(OH)	C(C[5]C[5]O[5]O)(CF3)(F)2	O(C[5]C[5]O[5]C)(H)	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(C[5]C[5]O[5]O)(CF3)(F)2	O(C[5]C[5]O[5]C)(H)	110.3340	0.000	1	110.3340	0.000	1	110.3340	0.000	1	107.2871	6.146	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:4:1:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CC)(O[5]C[5])(CCHH)(OH)	C(C[5]C[5]O[5]O)(CCHH)(H)2	O(C[5]C[5]O[5]C)(H)	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]O[5]O)(CCHH)(H)2	O(C[5]C[5]O[5]C)(H)	106.5430	0.000	1	106.5430	0.000	1	106.5430	0.000	1	107.2871	6.146	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:4:1:1:	4:1:	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:	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HH)(OH)	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(H)2	O(C[5]C[5]O[5]C)(H)	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]O[5]O)(C[5]C[5]2H)(H)2	O(C[5]C[5]O[5]C)(H)	105.2283	0.049	3	105.2283	0.002	3	105.2283	0.002	3	107.2871	6.146	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:4:1:1:	4:2:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(OO)	C(C[5]C[5]O[5]O)(CCHH)(H)2	O(C[5]C[5]O[5]C)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(OO){1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5]O[5]O)(CCHH)(H)2	O(C[5]C[5]O[5]C)(OH)	112.4223	0.795	3	112.4223	0.632	3	112.6072	0.558	4	112.6072	0.558	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:4:1:1:	4:2:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)(OO)	C(C[5]C[5]O[5]O)(CC[6a]HH)(H)2	O(C[5]C[5]O[5]C)(OH)	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)(OO){2|C<4>}	C(C[5]C[5]O[5]O)(CC[6a]HH)(H)2	O(C[5]C[5]O[5]C)(OH)	113.1620	0.000	1	113.1620	0.000	1	112.6072	0.558	4	112.6072	0.558	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:4:1:1:	4:4:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[5,5]BrH)(O[5]C[5,5])(CCHH)(OC)	C(C[5]C[5]O[5]O)(CCHH)(H)2	O(C[5]C[5]O[5]C)(CH3)	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(C[5]C[5]O[5]O)(CCHH)(H)2	O(C[5]C[5]O[5]C)(CH3)	111.8940	0.000	1	111.8940	0.000	1	111.8940	0.000	1	111.8940	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:4:2:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HO)(OH)	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OC)(H)	O(C[5]C[5]O[5]C)(H)	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]O[5]O)(C[5]C[5]2H)(OC)(H)	O(C[5]C[5]O[5]C)(H)	107.2687	2.492	4	107.2687	6.212	4	106.6258	6.726	5	106.6258	6.726	5	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:4:2:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HO)(OH)	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OH)(H)	O(C[5]C[5]O[5]C)(H)	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]O[5]O)(C[5]C[5]2H)(OH)(H)	O(C[5]C[5]O[5]C)(H)	104.0540	0.000	1	104.0540	0.000	1	106.6258	6.726	5	106.6258	6.726	5	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:4:4:1:	4:1:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCCH)(OH)	C(C[5]C[5,5]O[5]O)(CCHH)(CH3)(H)	O(C[5]C[5,5]O[5]C)(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(C[5]C[5,5]O[5]O)(CCHH)(CH3)(H)	O(C[5]C[5,5]O[5]C)(H)	112.2220	0.000	1	112.2220	0.000	1	112.2220	0.000	1	112.7145	0.485	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:4:4:1:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(OH)	C(C[5]C[5]O[5]O)(CCHH)(CH3)(H)	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(OH){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]O[5]O)(CCHH)(CH3)(H)	O(C[5]C[5]O[5]C)(H)	113.2070	0.000	1	113.2070	0.000	1	113.2070	0.000	1	112.7145	0.485	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:4:4:1:	4:2:	C[3,5]-4:O[5]-2:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O-2:	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(CCCH)(OO)	C(C[5]C[3,5]O[5]O)(CH3)2(H)	O(C[5]C[3,5]O[5]C)(OH)	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(CCCH)(OO){1|O<2>,2|C<3>}	C(C[5]C[3,5]O[5]O)(CH3)2(H)	O(C[5]C[3,5]O[5]C)(OH)	105.8930	0.000	1	105.8930	0.000	1	105.8930	0.000	1	105.8930	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:4:4:2:	4:1:	C[5,6]-4:O[5]-2:C-4:O-2:	C[5]-4:C-4:C-4:O-2:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(OH)	C(C[5]C[5,6]O[5]O)(CC[5]HH)(CHHO)(OH)	O(C[5]C[5,6]O[5]C)(H)	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(C[5]C[5,6]O[5]O)(CC[5]HH)(CHHO)(OH)	O(C[5]C[5,6]O[5]C)(H)	111.2020	0.000	1	111.2020	0.000	1	111.2020	0.000	1	109.9518	0.771	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:4:4:2:	4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C-4:C-4:O-2:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(OH)	C(C[5]C[5]O[5]O)(CH3)2(OH)	O(C[5]C[5]O[5]C)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(OH){2|C<4>,2|H<1>}	C(C[5]C[5]O[5]O)(CH3)2(OH)	O(C[5]C[5]O[5]C)(H)	109.5350	0.339	3	109.5350	0.115	3	109.5350	0.115	3	109.9518	0.771	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:2:4:2:	4:4:4:4:	4:1:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5]-4:C-4:C-4:C-4:	C[5]-4:H-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(O[5]C[5])(CC3)(OH)	C(C[5]C[5,5]O[5]O)(CH3)3	O(C[5]C[5,5]O[5]C)(H)	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(C[5]C[5,5]O[5]O)(CH3)3	O(C[5]C[5,5]O[5]C)(H)	109.6210	0.000	1	109.6210	0.000	1	109.6210	0.000	1	109.6210	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	3:4:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)(OH){1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	O(C[5]C[5]2C)(H)	111.2620	0.000	1	111.2620	0.000	1	110.4044	2.906	5	110.4044	2.906	5	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	3:4:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	O(C[5]C[5]2C)(H)	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(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	O(C[5]C[5]2C)(H)	107.3800	0.000	1	107.3800	0.000	1	110.4044	2.906	5	110.4044	2.906	5	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	3:4:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]O[5]HH)(C[5]C[5]C)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]O[5]HH)(C[5]C[5]C)(CC[6a]HH)(OH){2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	O(C[5]C[5]2C)(H)	111.2870	0.000	1	111.2870	0.000	1	110.4044	2.906	5	110.4044	2.906	5	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	3:4:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]O[5]HH)(C[5]N[5]O)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]O[5]HH)(C[5]N[5]O)(CC[6a]HH)(OH){1|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	O(C[5]C[5]2C)(H)	111.0465	0.374	2	111.0465	0.140	2	110.4044	2.906	5	110.4044	2.906	5	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	3:4:2:1:	4:4:	C[5]-4:C[5]-3:C-4:O-2:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HO)(OC)	C(C[6a]C[6a]2)(C[5]C[5]2O)(OH)(H)	O(C[5]C[5]2C)(CCHH)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HO)(OC){3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2O)(OH)(H)	O(C[5]C[5]2C)(CCHH)	104.6700	0.096	2	104.6700	0.009	2	104.6700	0.009	2	104.6700	0.009	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	3:4:3:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	O(C[5]C[5]2C)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(OH){2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	O(C[5]C[5]2C)(H)	111.2510	0.048	2	111.2510	0.002	2	111.2510	0.002	2	111.2510	0.002	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[3,5]-4:C[5,6]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6])(CH3)(OH)	C(C[5]C[3,5]C[5,6]O)(H)3	O(C[5]C[3,5]C[5,6]C)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6])(CH3)(OH){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[3,5]C[5,6]O)(H)3	O(C[5]C[3,5]C[5,6]C)(H)	104.2520	0.000	1	104.8755	0.778	2	104.8755	0.778	2	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[3,5]-4:C[5,6]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6])(CH3)(OH)	C(C[5]C[3,5]C[5,6]O)(H)3	O(C[5]C[3,5]C[5,6]C)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6])(CH3)(OH){3|C<4>,4|H<1>}	C(C[5]C[3,5]C[5,6]O)(H)3	O(C[5]C[3,5]C[5,6]C)(H)	105.4990	0.000	1	104.8755	0.778	2	104.8755	0.778	2	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[4,5]-4:N[5]-3:C-4:O-2:	C[5]-4:F-1:F-1:F-1:	C[5]-4:H-1:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(CF3)(OH)	C(C[5]C[4,5]N[5]O)(F)3	O(C[5]C[4,5]N[5]C)(H)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(CF3)(OH){1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[4,5]N[5]O)(F)3	O(C[5]C[4,5]N[5]C)(H)	107.4400	0.000	1	107.4400	0.000	1	107.4400	0.000	1	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5,5]-4:N[5]-3:C-4:O-2:	C[5]-4:F-1:F-1:F-1:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CF3)(OH)	C(C[5]C[5,5]N[5]O)(F)3	O(C[5]C[5,5]N[5]C)(H)	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(C[5]C[5,5]N[5]O)(F)3	O(C[5]C[5,5]N[5]C)(H)	105.2193	0.700	3	105.2193	0.490	3	105.2193	0.490	3	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5,6,6]-4:N[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(CH3)(OH)	C(C[5]C[5,6,6]N[5]O)(H)3	O(C[5]C[5,6,6]N[5]C)(H)	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(C[5]C[5,6,6]N[5]O)(H)3	O(C[5]C[5,6,6]N[5]C)(H)	111.4520	0.064	2	111.4520	0.004	2	111.4520	0.004	2	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5]-4:Cl-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CClHH)(OH)	C(C[5]C[5,6]C[5]O)(Cl)(H)2	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(Cl)(H)2	O(C[5]C[5,6]C[5]C)(H)	111.1800	0.000	1	111.1800	0.000	1	111.1800	0.000	1	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	107.4315	3.320	2	107.4315	11.022	2	109.9720	6.986	6	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]C)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	111.1080	0.000	1	111.1080	0.000	1	109.9720	6.986	6	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	110.4260	0.000	1	110.4260	0.000	1	109.9720	6.986	6	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	113.0230	0.000	1	113.0230	0.000	1	109.9720	6.986	6	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	110.4120	0.000	1	110.4120	0.000	1	109.9720	6.986	6	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:F-1:F-1:F-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CF3)(OH)	C(C[5]C[5]2O)(F)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CF3)(OH){1|C<3>,1|C<4>,1|O<2>}	C(C[5]C[5]2O)(F)3	O(C[5]C[5]2C)(H)	110.6200	0.191	2	110.6200	0.036	2	110.6200	0.036	2	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,5]HO)(C[5]O[5]O)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5,5]HO)(C[5]O[5]O)(CH3)(OH){1|C<4>,1|O<2>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	107.6445	0.230	2	107.6445	0.053	2	110.2789	5.602	37	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(CH3)(OH){4|C<4>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	110.0425	0.289	2	110.0425	0.084	2	110.2789	5.602	37	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	110.6775	0.380	2	110.6775	0.144	2	110.2789	5.602	37	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,6]HO)(C[5]N[5]O)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5,6]HO)(C[5]N[5]O)(CH3)(OH){1|H<1>,2|C<4>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	111.5660	0.000	1	111.5660	0.000	1	110.2789	5.602	37	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,6a]HS)(C[5]C[5,6a]C)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5,6a]HS)(C[5]C[5,6a]C)(CH3)(OH){2|C<3>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	110.4080	0.000	1	110.4080	0.000	1	110.2789	5.602	37	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]O)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CH3)(OH){4|H<1>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	111.4280	0.000	1	111.4280	0.000	1	110.2789	5.602	37	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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]2O)(H)3	O(C[5]C[5]2C)(H)	108.7675	4.047	2	110.9313	6.248	6	110.2789	5.602	37	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH){1|C<4>,3|H<1>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	112.2483	0.278	3	110.9313	6.248	6	110.2789	5.602	37	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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]2O)(H)3	O(C[5]C[5]2C)(H)	111.3080	0.000	1	110.9313	6.248	6	110.2789	5.602	37	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]O)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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	O(C[5]C[5]2C)(H)	111.8030	0.000	1	111.8030	0.000	1	110.2789	5.602	37	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)(OH){1|O<2>,2|C<4>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	107.0332	2.001	4	107.0332	4.003	4	110.2789	5.602	37	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CH3)(OH){1|C<3>,1|C<4>,1|O<2>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	105.2550	0.000	1	105.2550	0.000	1	110.2789	5.602	37	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)(OH){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	111.8339	1.425	10	111.8339	2.030	10	110.2789	5.602	37	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(OH){1|C<4>,1|H<1>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	109.0933	2.769	3	109.0933	7.669	3	110.2789	5.602	37	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	112.0130	0.000	1	112.0445	0.002	2	110.2789	5.602	37	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	112.0760	0.000	1	112.0445	0.002	2	110.2789	5.602	37	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]N[5]CC)(C[5]C[5]C)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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]2O)(H)3	O(C[5]C[5]2C)(H)	109.7010	0.000	1	109.7010	0.000	1	110.2789	5.602	37	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:F-1:F-1:F-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CF3)(OH)	C(C[5]C[5]N[5]O)(F)3	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CF3)(OH){1|C<4>}	C(C[5]C[5]N[5]O)(F)3	O(C[5]C[5]N[5]C)(H)	110.3680	0.209	2	110.3680	0.044	2	108.5353	5.956	4	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:F-1:F-1:F-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]H)(CF3)(OH)	C(C[5]C[5]N[5]O)(F)3	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]HH)(N[5]N[5]H)(CF3)(OH){1|C<3>}	C(C[5]C[5]N[5]O)(F)3	O(C[5]C[5]N[5]C)(H)	108.1840	0.000	1	108.1840	0.000	1	108.5353	5.956	4	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:F-1:F-1:F-1:	C[5]-4:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CF3)(OH)	C(C[5]C[5]N[5]O)(F)3	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CF3)(OH){1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]N[5]O)(F)3	O(C[5]C[5]N[5]C)(H)	105.2210	0.000	1	105.2210	0.000	1	108.5353	5.956	4	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(OH)	C(C[5]C[5]N[5]O)(H)3	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(OH){1|C<4>}	C(C[5]C[5]N[5]O)(H)3	O(C[5]C[5]N[5]C)(H)	112.8000	0.334	2	112.8000	0.111	2	111.0525	4.775	11	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH)	C(C[5]C[5]N[5]O)(H)3	O(C[5]C[5]N[5]C)(H)	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH){1|O<1>}	C(C[5]C[5]N[5]O)(H)3	O(C[5]C[5]N[5]C)(H)	110.6641	2.241	9	110.6641	5.022	9	111.0525	4.775	11	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:1:	P[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](P[5]C[5]OO)(C[5]O[5]O)(CH3)(OH)	C(C[5]C[5]P[5]O)(H)3	O(C[5]C[5]P[5]C)(H)	C[5](P[5]C[5]OO)(C[5]O[5]O)(CH3)(OH){1|C<3>,1|C<4>}	C(C[5]C[5]P[5]O)(H)3	O(C[5]C[5]P[5]C)(H)	107.2710	0.000	1	107.2710	0.000	1	107.2710	0.000	1	109.8759	6.783	70	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:1:1:1:	4:4:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(OC)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(CH3)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(CH3)	112.0820	0.000	1	112.0820	0.000	1	112.0820	0.000	1	112.0820	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:2:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(OH)	C(C[5]C[5]2O)(OH)(H)2	O(C[5]C[5]2C)(H)	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]2O)(OH)(H)2	O(C[5]C[5]2C)(H)	107.6023	1.908	3	107.6023	3.641	3	107.1504	3.369	9	107.1504	3.369	9	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:2:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHO)(OH)	C(C[5]C[5]2O)(OC)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHO)(OH){1|C<4>,3|H<1>}	C(C[5]C[5]2O)(OC)(H)2	O(C[5]C[5]2C)(H)	106.9245	1.936	6	106.9245	3.750	6	107.1504	3.369	9	107.1504	3.369	9	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:2:1:1:	4:4:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHO)(OC)	C(C[5]C[5]2O)(OC)(H)2	O(C[5]C[5]2C)(CH3)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHO)(OC){1|C<4>,3|H<1>}	C(C[5]C[5]2O)(OC)(H)2	O(C[5]C[5]2C)(CH3)	102.3680	0.000	1	102.3680	0.000	1	104.0625	5.743	2	104.0625	5.743	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:2:1:1:	4:4:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]HO)(C[5]N[5]O)(CHHO)(OC)	C(C[5]C[5]2O)(OC)(H)2	O(C[5]C[5]2C)(CHHS)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CHHO)(OC){1|C<3>,1|H<1>,1|O<2>}	C(C[5]C[5]2O)(OC)(H)2	O(C[5]C[5]2C)(CHHS)	105.7570	0.000	1	105.7570	0.000	1	104.0625	5.743	2	104.0625	5.743	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:3:1:1:	4:1:	C[5,5]-4:N[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCHH)(OH)	C(C[5]C[5,5]N[5]O)(COO)(H)2	O(C[5]C[5,5]N[5]C)(H)	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(C[5]C[5,5]N[5]O)(COO)(H)2	O(C[5]C[5,5]N[5]C)(H)	110.2280	0.000	1	110.2280	0.000	1	110.2280	0.000	1	109.1094	3.888	13	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:3:1:1:	4:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(OH)	C(C[5]C[5,6]C[5]O)(CCH)(H)2	O(C[5]C[5,6]C[5]C)(H)	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]C[5,6]C[5]O)(CCH)(H)2	O(C[5]C[5,6]C[5]C)(H)	105.8180	0.000	1	105.8180	0.000	1	108.5380	14.797	2	109.1094	3.888	13	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:3:1:1:	4:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(OH)	C(C[5]C[5,6]C[5]O)(CCO)(H)2	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(CCO)(H)2	O(C[5]C[5,6]C[5]C)(H)	111.2580	0.000	1	111.2580	0.000	1	108.5380	14.797	2	109.1094	3.888	13	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:3:1:1:	4:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]H)(CC[6a]HH)(OH)	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]N[6a])(H)2	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(C[6a]C[6a]N[6a])(H)2	O(C[5]C[5,6]C[5]C)(H)	110.2360	0.000	1	110.2360	0.000	1	110.8905	0.857	2	109.1094	3.888	13	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:3:1:1:	4:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CC[6a]HH)(OH)	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6]C[5]C)(H)	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]C[5,6]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,6]C[5]C)(H)	111.5450	0.000	1	111.5450	0.000	1	110.8905	0.857	2	109.1094	3.888	13	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:3:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,5]C[6a]O)(C[5]N[5,5]O)(CCHH)(OH)	C(C[5]C[5]2O)(CCO)(H)2	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(CCO)(H)2	O(C[5]C[5]2C)(H)	107.9640	0.000	1	107.9640	0.000	1	108.6682	0.827	6	109.1094	3.888	13	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:3:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH)(OH)	C(C[5]C[5]2O)(CCH)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH)(OH){2|C<3>}	C(C[5]C[5]2O)(CCH)(H)2	O(C[5]C[5]2C)(H)	108.2300	0.000	1	108.2300	0.000	1	108.6682	0.827	6	109.1094	3.888	13	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:3:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(OH)	C(C[5]C[5]2O)(CCC)(H)2	O(C[5]C[5]2C)(H)	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]2O)(CCC)(H)2	O(C[5]C[5]2C)(H)	108.9550	0.703	2	108.9550	0.494	2	108.6682	0.827	6	109.1094	3.888	13	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:3:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH)	C(C[5]C[5]2O)(CCO)(H)2	O(C[5]C[5]2C)(H)	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]2O)(CCO)(H)2	O(C[5]C[5]2C)(H)	110.0990	0.000	1	110.0990	0.000	1	108.6682	0.827	6	109.1094	3.888	13	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:3:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(OH)	C(C[5]C[5]2O)(COO)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(OH){1|C<2>,1|C<3>,1|C<4>}	C(C[5]C[5]2O)(COO)(H)2	O(C[5]C[5]2C)(H)	107.8060	0.000	1	107.8060	0.000	1	108.6682	0.827	6	109.1094	3.888	13	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:3:1:1:	4:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,5]HO)(N[5]C[5]H)(CC[6a]HH)(OH)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5]N[5]C)(H)	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(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5]N[5]C)(H)	105.7440	0.000	1	105.7440	0.000	1	108.6640	17.053	2	109.1094	3.888	13	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:3:1:1:	4:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CC[6a]HH)(OH)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5]N[5]C)(H)	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(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5]N[5]C)(H)	111.5840	0.000	1	111.5840	0.000	1	108.6640	17.053	2	109.1094	3.888	13	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:3:2:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-3:O-2:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(OH)	C(C[5]C[5]2O)(COO)(OH)(H)	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(OH){1|C<4>,1|O<1>}	C(C[5]C[5]2O)(COO)(OH)(H)	O(C[5]C[5]2C)(H)	109.8685	0.896	2	109.8685	0.803	2	109.8685	0.803	2	109.8685	0.803	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:4:1:1:	4:1:	C[5,5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[3]-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]C)(CC[3]HH)(OH)	C(C[5]C[5,5]C[5]O)(C[3]C[3]2H)(H)2	O(C[5]C[5,5]C[5]C)(H)	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(C[5]C[5,5]C[5]O)(C[3]C[3]2H)(H)2	O(C[5]C[5,5]C[5]C)(H)	103.6290	0.000	1	103.6290	0.000	1	103.6290	0.000	1	108.6070	7.565	15	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:4:1:1:	4:1:	C[5,6,6]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]O)(CCHH)(OH)	C(C[5]C[5,6,6]C[5]O)(CCHH)(H)2	O(C[5]C[5,6,6]C[5]C)(H)	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(C[5]C[5,6,6]C[5]O)(CCHH)(H)2	O(C[5]C[5,6,6]C[5]C)(H)	109.3550	0.000	1	109.3550	0.000	1	109.3550	0.000	1	108.6070	7.565	15	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:4:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(OH)	C(C[5]C[5]2O)(CCHH)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(OH){3|H<1>}	C(C[5]C[5]2O)(CCHH)(H)2	O(C[5]C[5]2C)(H)	107.7520	0.000	1	107.7520	0.000	1	108.5808	7.035	11	108.6070	7.565	15	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:4:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(OH)	C(C[5]C[5]2O)(CCHO)(H)2	O(C[5]C[5]2C)(H)	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]2O)(CCHO)(H)2	O(C[5]C[5]2C)(H)	107.8047	0.138	3	107.8047	0.019	3	108.5808	7.035	11	108.6070	7.565	15	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:4:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH)	C(C[5]C[5]2O)(CCCO)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH){2|C<4>}	C(C[5]C[5]2O)(CCCO)(H)2	O(C[5]C[5]2C)(H)	112.0290	0.000	1	112.0290	0.000	1	108.5808	7.035	11	108.6070	7.565	15	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:4:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH)	C(C[5]C[5]2O)(CH3)(H)2	O(C[5]C[5]2C)(H)	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]2O)(CH3)(H)2	O(C[5]C[5]2C)(H)	109.9550	1.913	2	109.9550	3.661	2	108.5808	7.035	11	108.6070	7.565	15	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:4:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]C[6]H)(C[5]C[5]O)(CCHH)(OH)	C(C[5]C[5]2O)(CC[5]CO)(H)2	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(CC[5]CO)(H)2	O(C[5]C[5]2C)(H)	112.5290	0.000	1	112.5290	0.000	1	108.5808	7.035	11	108.6070	7.565	15	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:4:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)(OH)	C(C[5]C[5]2O)(CC[5]HH)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)(OH){1|C<4>,1|O<1>}	C(C[5]C[5]2O)(CC[5]HH)(H)2	O(C[5]C[5]2C)(H)	104.5870	0.000	2	104.5870	0.000	2	108.5808	7.035	11	108.6070	7.565	15	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:4:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(OH)	C(C[5]C[5]2O)(CHHO)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(OH){1|H<1>,2|C<3>}	C(C[5]C[5]2O)(CHHO)(H)2	O(C[5]C[5]2C)(H)	109.5810	0.000	1	109.5810	0.000	1	108.5808	7.035	11	108.6070	7.565	15	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:4:1:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[6]-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(OH)	C(C[5]C[5]2O)(C[6]C[6]2O)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(OH){2|C<4>}	C(C[5]C[5]2O)(C[6]C[6]2O)(H)2	O(C[5]C[5]2C)(H)	110.8660	0.096	2	110.8660	0.009	2	110.8660	0.009	2	108.6070	7.565	15	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:4:1:1:	4:4:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:Si-4:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]HH)(OSi)	C(C[5]C[5]O[5]C)(C[5]C[5]2O)(H)2	O(C[5]C[5]2C)(SiC3)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]HH)(OSi){2|C<4>}	C(C[5]C[5]O[5]C)(C[5]C[5]2O)(H)2	O(C[5]C[5]2C)(SiC3)	108.8520	0.000	1	108.8520	0.000	1	108.8520	0.000	1	108.8520	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:4:2:1:	4:1:	C[5,5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[3x5]O[5]O)(C[5]N[5,5]O)(CCHO)(OH)	C(C[5]C[5,5]C[5]O)(CH3)(OH)(H)	O(C[5]C[5,5]C[5]C)(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(C[5]C[5,5]C[5]O)(CH3)(OH)(H)	O(C[5]C[5,5]C[5]C)(H)	106.0960	0.000	1	106.0960	0.000	1	106.0960	0.000	1	108.1375	2.429	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:4:2:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CCHO)(OH)	C(C[5]C[5]2O)(CH3)(OC)(H)	O(C[5]C[5]2C)(H)	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CCHO)(OH){2|C<4>}	C(C[5]C[5]2O)(CH3)(OC)(H)	O(C[5]C[5]2C)(H)	109.6410	0.000	1	109.6410	0.000	1	108.8180	0.865	3	108.1375	2.429	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:4:2:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HO)(C[5]C[5]O)(CCHO)(OH)	C(C[5]C[5]2O)(CCHH)(OH)(H)	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HO)(C[5]C[5]O)(CCHO)(OH){2|H<1>}	C(C[5]C[5]2O)(CCHH)(OH)(H)	O(C[5]C[5]2C)(H)	108.4065	0.845	2	108.4065	0.714	2	108.8180	0.865	3	108.1375	2.429	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:4:2:1:	4:4:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(OC)	C(C[5]C[5]N[5]O)(CH3)(OH)(H)	O(C[5]C[5]N[5]C)(CCHH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(OC){1|O<1>,2|H<1>}	C(C[5]C[5]N[5]O)(CH3)(OH)(H)	O(C[5]C[5]N[5]C)(CCHH)	104.1580	0.000	1	104.1580	0.000	1	104.1580	0.000	1	104.1580	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:4:4:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCCH)(OH)	C(C[5]C[5]2O)(CCHH)(CH3)(H)	O(C[5]C[5]2C)(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(C[5]C[5]2O)(CCHH)(CH3)(H)	O(C[5]C[5]2C)(H)	104.1170	0.000	1	104.1170	0.000	1	105.1930	2.316	2	105.1930	2.316	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:4:4:1:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(OH)	C(C[5]C[5]2O)(CCHH)(CH3)(H)	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(OH){3|H<1>}	C(C[5]C[5]2O)(CCHH)(CH3)(H)	O(C[5]C[5]2C)(H)	106.2690	0.000	1	106.2690	0.000	1	105.1930	2.316	2	105.1930	2.316	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:3:4:2:	4:4:4:2:	4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:C-4:O-2:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCCO)(OH)	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(CCHH)(CH3)(OH)	O(C[5]C[5]2C)(H)	108.2610	0.000	1	108.2610	0.000	1	108.2610	0.000	1	108.2610	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:2:2:	4:3:1:1:	4:2:	C[5]-4:C-4:O[5]-2:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(OO)	C(C[5]C[5]O[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5]O[5]C)(OH)	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(C[5]C[5]O[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5]O[5]C)(OH)	112.7890	0.000	1	112.7890	0.000	1	113.1590	0.274	2	113.1590	0.274	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:2:2:	4:3:1:1:	4:2:	C[5]-4:C-4:O[5]-2:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]O[5])(OO)	C(C[5]C[5]O[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5]O[5]C)(OH)	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]O[5])(OO){2|C<4>}	C(C[5]C[5]O[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5]O[5]C)(OH)	113.5290	0.000	1	113.5290	0.000	1	113.1590	0.274	2	113.1590	0.274	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:2:2:	4:3:1:1:	4:4:	C[5]-4:C-4:O[5]-2:O-2:	C[5]-4:N[6a]-3:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]HO)(CN[6a]HH)(O[5]C[5])(OC)	C(C[5]C[5]O[5]O)(N[6a]C[6a]2)(H)2	O(C[5]C[5]O[5]C)(CH3)	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(C[5]C[5]O[5]O)(N[6a]C[6a]2)(H)2	O(C[5]C[5]O[5]C)(CH3)	111.7250	0.000	1	111.7250	0.000	1	111.7250	0.000	1	111.7250	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:3:2:	4:4:1:1:	4:1:	C[3,5]-4:C-4:C[5]-3:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[3,5]C[3,5]C[3]C)(CC[5,5]HH)(C[5]C[5]2)(OH)	C(C[5,5]C[5,5]C[5,6]O[5])(C[5]C[3,5]C[5]O)(H)2	O(C[5]C[3,5]C[5]C)(H)	C[5](C[3,5]C[3,5]C[3]C)(CC[5,5]HH)(C[5]C[5]2)(OH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,5]C[5,5]C[5,6]O[5])(C[5]C[3,5]C[5]O)(H)2	O(C[5]C[3,5]C[5]C)(H)	105.3330	3.643	2	105.3330	13.272	2	105.3330	13.272	2	105.3330	13.272	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	3:4:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[6a]-3:C[5]-4:Cl-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]ClH)(OH)	C(C[6a]C[6a]2)(C[5]C[5]2O)(Cl)(H)	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]ClH)(OH){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2O)(Cl)(H)	O(C[5]C[5]2C)(H)	109.4640	0.000	1	109.4640	0.000	1	109.4640	0.000	1	109.4640	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	3:4:3:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	O(C[5]C[5]2C)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CC[6a]CH)(OH){2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	O(C[5]C[5]2C)(H)	111.8420	0.000	1	111.8420	0.000	1	111.8420	0.000	1	111.8420	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[3,5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[3,5,6]C[5]O)(H)3	O(C[5]C[3,5,6]C[5]C)(H)	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(C[5]C[3,5,6]C[5]O)(H)3	O(C[5]C[3,5,6]C[5]C)(H)	106.2660	0.000	1	106.2660	0.000	1	106.2660	0.000	1	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[3,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[3,5]C[3,5,6]C[3,6]H)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[3,5]C[5]O)(H)3	O(C[5]C[3,5]C[5]C)(H)	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(C[5]C[3,5]C[5]O)(H)3	O(C[5]C[3,5]C[5]C)(H)	109.0738	0.426	4	109.0738	0.181	4	107.4977	3.772	12	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[3,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[3,5]C[3,5]C[3]O[3])(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[3,5]C[5]O)(H)3	O(C[5]C[3,5]C[5]C)(H)	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(C[5]C[3,5]C[5]O)(H)3	O(C[5]C[3,5]C[5]C)(H)	106.4275	0.090	2	106.4275	0.008	2	107.4977	3.772	12	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[3,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[3,5]C[3,5]O[3]C)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[3,5]C[5]O)(H)3	O(C[5]C[3,5]C[5]C)(H)	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(C[5]C[3,5]C[5]O)(H)3	O(C[5]C[3,5]C[5]C)(H)	111.3570	0.000	1	111.3570	0.000	1	107.4977	3.772	12	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[3,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[3,5]C[3]2C[5])(C[5]N[5]HH)(CH3)(OH)	C(C[5]C[3,5]C[5]O)(H)3	O(C[5]C[3,5]C[5]C)(H)	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(C[5]C[3,5]C[5]O)(H)3	O(C[5]C[3,5]C[5]C)(H)	105.0680	0.000	1	105.0680	0.000	1	107.4977	3.772	12	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[3,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[3,5]C[5,5]C[3]O[3])(C[5]C[5,5]HH)(CH3)(OH)	C(C[5]C[3,5]C[5]O)(H)3	O(C[5]C[3,5]C[5]C)(H)	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(C[5]C[3,5]C[5]O)(H)3	O(C[5]C[3,5]C[5]C)(H)	106.0995	0.180	4	106.0995	0.032	4	107.4977	3.772	12	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[3,5]-4:N[5]-4:C-4:O-2:	C[5]-4:F-1:F-1:F-1:	C[5]-4:H-1:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]HH)(CF3)(OH)	C(C[5]C[3,5]N[5]O)(F)3	O(C[5]C[3,5]N[5]C)(H)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]HH)(CF3)(OH){1|C<3>,2|C<4>,2|H<1>}	C(C[5]C[3,5]N[5]O)(F)3	O(C[5]C[3,5]N[5]C)(H)	108.0890	0.000	1	108.0890	0.000	1	108.0890	0.000	1	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[3x5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4: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(C[5]C[3x5,6]C[5]O)(H)3	O(C[5]C[3x5,6]C[5]C)(H)	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(C[5]C[3x5,6]C[5]O)(H)3	O(C[5]C[3x5,6]C[5]C)(H)	108.6180	0.174	2	108.6180	0.030	2	108.6180	0.030	2	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[4,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[4,5]C[5]O)(H)3	O(C[5]C[4,5]C[5]C)(H)	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(C[5]C[4,5]C[5]O)(H)3	O(C[5]C[4,5]C[5]C)(H)	108.7690	0.000	1	108.7690	0.000	1	106.9280	6.779	2	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[4,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[4,5]C[4,5]C[4]S)(C[5]C[5]HO)(CH3)(OH)	C(C[5]C[4,5]C[5]O)(H)3	O(C[5]C[4,5]C[5]C)(H)	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(C[5]C[4,5]C[5]O)(H)3	O(C[5]C[4,5]C[5]C)(H)	105.0870	0.000	1	105.0870	0.000	1	106.9280	6.779	2	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5,6]C[3x5,6]C[5,5,6]O)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5,5,6]C[5]O)(H)3	O(C[5]C[5,5,6]C[5]C)(H)	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(C[5]C[5,5,6]C[5]O)(H)3	O(C[5]C[5,5,6]C[5]C)(H)	108.5500	0.000	1	108.5500	0.000	1	107.5017	3.743	6	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5,6]C[3x5]O[5,6]C[6])(C[5]C[5,5]HH)(CH3)(OH)	C(C[5]C[5,5,6]C[5]O)(H)3	O(C[5]C[5,5,6]C[5]C)(H)	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(C[5]C[5,5,6]C[5]O)(H)3	O(C[5]C[5,5,6]C[5]C)(H)	105.7080	0.000	2	106.4145	0.666	4	107.5017	3.743	6	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5,6]C[3x5]O[5,6]C[6])(C[5]C[5,5]HH)(CH3)(OH)	C(C[5]C[5,5,6]C[5]O)(H)3	O(C[5]C[5,5,6]C[5]C)(H)	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(C[5]C[5,5,6]C[5]O)(H)3	O(C[5]C[5,5,6]C[5]C)(H)	107.1210	0.000	2	106.4145	0.666	4	107.5017	3.743	6	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4: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(C[5]C[5,5,6]C[5]O)(H)3	O(C[5]C[5,5,6]C[5]C)(H)	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(C[5]C[5,5,6]C[5]O)(H)3	O(C[5]C[5,5,6]C[5]C)(H)	110.8020	0.000	1	110.8020	0.000	1	107.5017	3.743	6	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,5]-4:C[5,6]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4: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(C[5]C[5,5]C[5,6]O)(H)3	O(C[5]C[5,5]C[5,6]C)(H)	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(C[5]C[5,5]C[5,6]O)(H)3	O(C[5]C[5,5]C[5,6]C)(H)	111.1980	0.000	1	111.1980	0.000	1	111.1980	0.000	1	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:Cl-1:Cl-1:Cl-1:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCl3)(OH)	C(C[5]C[5,5]C[5]O)(Cl)3	O(C[5]C[5,5]C[5]C)(H)	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(C[5]C[5,5]C[5]O)(Cl)3	O(C[5]C[5,5]C[5]C)(H)	106.1580	0.000	1	106.1580	0.000	1	106.1580	0.000	1	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CH3)(OH)	C(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(H)	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[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(H)	108.0920	1.950	2	108.0920	3.803	2	110.1306	1.696	13	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(CH3)(OH)	C(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(H)	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(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(H)	111.5770	0.000	1	111.5770	0.000	1	110.1306	1.696	13	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(H)	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(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(H)	110.9360	0.000	1	110.9360	0.000	1	110.1306	1.696	13	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CO)(CH3)(OH)	C(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(H)	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[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(H)	111.3530	0.000	1	111.4020	0.005	2	110.1306	1.696	13	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CO)(CH3)(OH)	C(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(H)	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[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(H)	111.4510	0.000	1	111.4020	0.005	2	110.1306	1.696	13	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(H)	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(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(H)	109.9732	0.730	5	109.9732	0.532	5	110.1306	1.696	13	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5]3)(C[5]C[5]HO)(CH3)(OH)	C(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(H)	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(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(H)	110.2020	0.000	1	110.2020	0.000	1	110.1306	1.696	13	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(H)	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(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(H)	110.1290	0.000	1	110.1290	0.000	1	110.1306	1.696	13	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,5,6]C[5,6]H)(C[5]C[5,5]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	109.7930	0.000	2	109.7930	0.000	2	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	110.4230	0.000	1	110.5812	0.340	4	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	110.6340	0.702	3	110.5812	0.340	4	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	105.3920	0.000	1	105.3920	0.000	1	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	104.7710	0.000	1	104.7710	0.000	1	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5,6,6]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	107.3790	2.007	3	107.3790	4.026	3	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	109.2490	0.000	1	109.2490	0.000	1	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	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]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	107.6920	0.000	1	107.6920	0.000	1	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	106.7277	1.375	43	106.7277	1.892	43	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[3]O[5]H)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	111.2490	0.000	1	111.2490	0.000	1	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	104.4730	0.000	1	106.4300	7.660	2	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	108.3870	0.000	1	106.4300	7.660	2	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	107.0930	0.000	1	106.9757	2.408	11	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	107.2053	1.586	7	106.9757	2.408	11	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	106.4010	1.952	3	106.9757	2.408	11	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HO)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	109.4630	0.000	1	109.4630	0.000	1	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	109.0360	0.000	1	105.1026	3.242	8	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	104.5407	0.914	7	105.1026	3.242	8	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	110.7340	0.000	1	110.7340	0.000	1	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6,6]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	107.9680	0.000	1	107.9680	0.000	1	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	108.3785	0.346	2	108.2167	1.157	7	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	108.1520	1.299	5	108.2167	1.157	7	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	110.0740	0.000	1	110.0740	0.000	1	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(H)3	O(C[5]C[5,6]C[5]C)(H)	110.9360	0.000	1	110.9360	0.000	1	107.2089	3.746	90	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:Cl-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HO)(CClHH)(OH)	C(C[5]C[5]2O)(Cl)(H)2	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(Cl)(H)2	O(C[5]C[5]2C)(H)	109.6630	0.000	1	109.6630	0.000	1	109.6630	0.000	1	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[3,5]C[5]H)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	106.9360	0.000	1	106.9360	0.000	1	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	105.6902	2.208	4	105.6902	4.876	4	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	105.3915	0.186	4	105.3915	0.035	4	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]HN)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5]HN)(CH3)(OH){1|H<1>,3|C<3>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	111.0190	0.000	1	111.0190	0.000	1	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,5]HH)2(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5,5]HH)2(CH3)(OH){2|C<4>,2|H<1>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	109.0975	0.663	4	109.0975	0.440	4	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,5]HO)(C[5]O[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5,5]HO)(C[5]O[5]HH)(CH3)(OH){1|C<4>,1|O<2>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	110.3760	0.000	1	110.3760	0.000	1	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,6]HO)(C[5]O[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5,6]HO)(C[5]O[5]HH)(CH3)(OH){1|C<4>,1|O<2>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	111.2510	0.000	1	111.2510	0.000	1	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]HH)(CH3)(OH){4|C<3>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	105.5570	0.000	1	105.5570	0.000	1	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	110.7330	0.000	1	109.9797	2.015	6	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	110.4698	0.628	4	109.9797	2.015	6	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	107.2660	0.000	1	109.9797	2.015	6	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]BrH)(C[5]N[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]BrH)(C[5]N[5]HH)(CH3)(OH){1|C<3>,1|H<1>,1|S<4>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	111.9230	0.000	1	111.9230	0.000	1	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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]2O)(H)3	O(C[5]C[5]2C)(H)	110.6610	0.000	1	110.6610	0.000	1	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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]2O)(H)3	O(C[5]C[5]2C)(H)	105.2550	0.000	1	109.3297	1.454	17	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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]2O)(H)3	O(C[5]C[5]2C)(H)	109.0012	0.508	4	109.3297	1.454	17	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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]2O)(H)3	O(C[5]C[5]2C)(H)	109.3260	0.000	1	109.3297	1.454	17	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	109.2960	0.000	1	109.3297	1.454	17	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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]2O)(H)3	O(C[5]C[5]2C)(H)	109.5522	0.301	6	109.3297	1.454	17	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){2|C<3>,2|H<1>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	110.8310	0.000	1	109.3297	1.454	17	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){4|H<1>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	110.1930	0.331	3	109.3297	1.454	17	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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]2O)(H)3	O(C[5]C[5]2C)(H)	111.0700	0.000	1	111.5105	0.388	2	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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]2O)(H)3	O(C[5]C[5]2C)(H)	111.9510	0.000	1	111.5105	0.388	2	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH){1|C<3>,1|O<1>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	111.0780	0.000	1	110.9950	0.025	3	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH){1|S<4>,2|H<1>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	110.8140	0.000	1	110.9950	0.025	3	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH){4|H<1>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	111.0930	0.000	1	110.9950	0.025	3	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(OH){1|C<4>,3|H<1>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	109.5070	0.000	1	109.5070	0.000	1	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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	O(C[5]C[5]2C)(H)	111.7670	0.000	1	111.7670	0.000	1	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	110.2113	0.624	3	110.2113	0.389	3	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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]2O)(H)3	O(C[5]C[5]2C)(H)	110.1630	0.000	1	110.1630	0.000	1	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(OH){1|C<3>,2|H<1>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	110.0710	0.000	1	110.0710	0.000	1	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH){1|O<1>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	112.2605	1.331	2	110.4210	11.038	3	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH){2|C<4>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	106.7420	0.000	1	110.4210	11.038	3	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HO)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	112.9650	0.000	1	112.2225	0.479	4	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HO)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	111.9750	0.593	3	112.2225	0.479	4	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]N[5a]Se[5]H)(C[5]C[5]HO)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	110.8930	0.082	2	110.8930	0.007	2	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	111.1823	1.246	3	111.1823	1.553	3	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]N[6a]Se[5]H)(C[5]C[5]HO)(CH3)(OH)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(H)	110.9100	0.000	1	110.9100	0.000	1	109.5741	4.685	67	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:1:	C[5]-4:P[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,6]HH)(P[5]C[5,6]OO)(CH3)(OH)	C(C[5]C[5]P[5]O)(H)3	O(C[5]C[5]P[5]C)(H)	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(C[5]C[5]P[5]O)(H)3	O(C[5]C[5]P[5]C)(H)	111.3560	0.000	1	111.3560	0.000	1	111.3560	0.000	1	108.2867	5.245	198	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:2:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(OO)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(OO){1|C<4>,1|O<2>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(OH)	111.2340	0.000	1	111.2340	0.000	1	111.2340	0.000	1	111.2340	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:4:	C[5,5]-4:C[5,6]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](C[5,5]C[3,5]C[5]2)(C[5,6]C[5,6]C[6]H)(CH3)(OC)	C(C[5]C[5,5]C[5,6]O)(H)3	O(C[5]C[5,5]C[5,6]C)(CCHH)	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(C[5]C[5,5]C[5,6]O)(H)3	O(C[5]C[5,5]C[5,6]C)(CCHH)	112.6530	0.000	1	112.6530	0.000	1	112.6530	0.000	1	111.6548	0.559	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:4:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]O)(CH3)(OC)	C(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(CC[6a]HH)	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(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(CC[6a]HH)	111.6780	0.000	1	111.6780	0.000	1	111.6780	0.000	1	111.6548	0.559	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:4:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:Si-4:	C[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]HH)(CH3)(OSi)	C(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(SiC3)	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(C[5]C[5,5]C[5]O)(H)3	O(C[5]C[5,5]C[5]C)(SiC3)	110.8640	0.000	1	110.8640	0.000	1	110.8640	0.000	1	111.6548	0.559	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:1:1:1:	4:4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CH3)(OC)	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(CH3)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CH3)(OC){1|C<3>,1|H<1>,1|S<4>}	C(C[5]C[5]2O)(H)3	O(C[5]C[5]2C)(CH3)	111.4240	0.000	1	111.4240	0.000	1	111.4240	0.000	1	111.6548	0.559	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:2:1:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CH)(CHHO)(OH)	C(C[5]C[5,5]C[5]O)(OSi)(H)2	O(C[5]C[5,5]C[5]C)(H)	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(C[5]C[5,5]C[5]O)(OSi)(H)2	O(C[5]C[5,5]C[5]C)(H)	110.5790	0.000	1	110.5790	0.000	1	108.1387	17.589	3	108.5388	3.706	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:2:1:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CHHO)(OH)	C(C[5]C[5,5]C[5]O)(OC)(H)2	O(C[5]C[5,5]C[5]C)(H)	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[5,5]C[5]O)(OC)(H)2	O(C[5]C[5,5]C[5]C)(H)	103.2960	0.000	1	103.2960	0.000	1	108.1387	17.589	3	108.5388	3.706	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:2:1:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(CHHO)(OH)	C(C[5]C[5,5]C[5]O)(OC)(H)2	O(C[5]C[5,5]C[5]C)(H)	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(C[5]C[5,5]C[5]O)(OC)(H)2	O(C[5]C[5,5]C[5]C)(H)	110.5410	0.000	1	110.5410	0.000	1	108.1387	17.589	3	108.5388	3.706	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:2:1:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:S-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CHHS)(OH)	C(C[5]C[5,5]C[5]O)(SC[6a])(H)2	O(C[5]C[5,5]C[5]C)(H)	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[5,5]C[5]O)(SC[6a])(H)2	O(C[5]C[5,5]C[5]C)(H)	108.4690	0.000	1	108.4690	0.000	1	108.4690	0.000	1	108.5388	3.706	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:2:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(OH)	C(C[5]C[5,6]C[5]O)(OH)(H)2	O(C[5]C[5,6]C[5]C)(H)	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]C[5,6]C[5]O)(OH)(H)2	O(C[5]C[5,6]C[5]C)(H)	107.3530	0.000	1	107.3530	0.000	1	107.9390	0.989	6	108.5388	3.706	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:2:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHHO)(OH)	C(C[5]C[5,6]C[5]O)(OH)(H)2	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(OH)(H)2	O(C[5]C[5,6]C[5]C)(H)	107.5965	1.347	2	107.5965	1.815	2	107.9390	0.989	6	108.5388	3.706	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:2:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CHHO)(OH)	C(C[5]C[5,6]C[5]O)(OH)(H)2	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(OH)(H)2	O(C[5]C[5,6]C[5]C)(H)	107.8175	0.482	2	107.8175	0.232	2	107.9390	0.989	6	108.5388	3.706	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:2:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CHHO)(OH)	C(C[5]C[5,6]C[5]O)(OH)(H)2	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(OH)(H)2	O(C[5]C[5,6]C[5]C)(H)	109.4530	0.000	1	109.4530	0.000	1	107.9390	0.989	6	108.5388	3.706	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:2:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(OH)	C(C[5]C[5]2O)(CC)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(OH){4|H<1>}	C(C[5]C[5]2O)(CC)(H)2	O(C[5]C[5]2C)(H)	109.1910	0.000	1	109.1910	0.000	1	109.1910	0.000	1	108.5388	3.706	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:2:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(CHHO)(OH)	C(C[5]C[5]2O)(OC)(H)2	O(C[5]C[5]2C)(H)	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]2O)(OC)(H)2	O(C[5]C[5]2C)(H)	106.7520	0.000	1	108.9880	9.999	2	109.2415	2.629	6	108.5388	3.706	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:2:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(CHHO)(OH)	C(C[5]C[5]2O)(OC)(H)2	O(C[5]C[5]2C)(H)	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]2O)(OC)(H)2	O(C[5]C[5]2C)(H)	111.2240	0.000	1	108.9880	9.999	2	109.2415	2.629	6	108.5388	3.706	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:2:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,5]HO)(C[5]C[5]HH)(CHHO)(OH)	C(C[5]C[5]2O)(OSi)(H)2	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(OSi)(H)2	O(C[5]C[5]2C)(H)	109.8080	0.000	1	109.8080	0.000	1	109.2415	2.629	6	108.5388	3.706	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:2:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(OH)	C(C[5]C[5]2O)(OC)(H)2	O(C[5]C[5]2C)(H)	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]2O)(OC)(H)2	O(C[5]C[5]2C)(H)	108.6955	1.016	2	108.6955	1.032	2	109.2415	2.629	6	108.5388	3.706	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:2:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HN)(C[5]C[5]HO)(CHHO)(OH)	C(C[5]C[5]2O)(OC)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HN)(C[5]C[5]HO)(CHHO)(OH){2|H<1>,2|O<2>}	C(C[5]C[5]2O)(OC)(H)2	O(C[5]C[5]2C)(H)	110.2740	0.000	1	110.2740	0.000	1	109.2415	2.629	6	108.5388	3.706	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:2:1:1:	4:4:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C-4:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHHO)(OC)	C(C[5]C[5,6]C[5]O)(OH)(H)2	O(C[5]C[5,6]C[5]C)(CH3)	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(C[5]C[5,6]C[5]O)(OH)(H)2	O(C[5]C[5,6]C[5]C)(CH3)	110.1070	0.000	1	110.1070	0.000	1	110.1070	0.000	1	109.3070	1.280	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:2:1:1:	4:4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5]-4:Si-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHO)(OSi)	C(C[5]C[5]2O)(OH)(H)2	O(C[5]C[5]2C)(SiC3)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHO)(OSi){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(OH)(H)2	O(C[5]C[5]2C)(SiC3)	108.5070	0.000	1	108.5070	0.000	1	108.5070	0.000	1	109.3070	1.280	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:1:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CC[6a]HH)(OH)	C(C[5]C[5,5]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,5]C[5]C)(H)	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[5,5]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,5]C[5]C)(H)	112.4250	0.000	1	112.4250	0.000	1	111.4180	0.816	3	109.0321	4.813	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:1:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(CC[6a]HH)(OH)	C(C[5]C[5,5]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,5]C[5]C)(H)	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(C[5]C[5,5]C[5]O)(C[6a]C[6a]2)(H)2	O(C[5]C[5,5]C[5]C)(H)	110.9145	0.334	2	110.9145	0.112	2	111.4180	0.816	3	109.0321	4.813	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:1:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:N-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CHHN)(OH)	C(C[5]C[5,5]C[5]O)(NOO)(H)2	O(C[5]C[5,5]C[5]C)(H)	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(C[5]C[5,5]C[5]O)(NOO)(H)2	O(C[5]C[5,5]C[5]C)(H)	106.1230	0.000	1	106.1230	0.000	1	106.1230	0.000	1	109.0321	4.813	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OH)	C(C[5]C[5,6]C[5]O)(CCH)(H)2	O(C[5]C[5,6]C[5]C)(H)	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]C[5,6]C[5]O)(CCH)(H)2	O(C[5]C[5,6]C[5]C)(H)	104.8610	0.000	1	104.8610	0.000	1	107.4982	6.427	4	109.0321	4.813	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]C[6]H)(CCHH)(OH)	C(C[5]C[5,6]C[5]O)(CCC)(H)2	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(CCC)(H)2	O(C[5]C[5,6]C[5]C)(H)	107.0965	0.405	2	107.0965	0.164	2	107.4982	6.427	4	109.0321	4.813	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[6a]C[5]H)(CCHH)(OH)	C(C[5]C[5,6]C[5]O)(CCC)(H)2	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(CCC)(H)2	O(C[5]C[5,6]C[5]C)(H)	110.9390	0.000	1	110.9390	0.000	1	107.4982	6.427	4	109.0321	4.813	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]HH)(OH)	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]N[6a])(H)2	O(C[5]C[5,6]C[5]C)(H)	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]C[5,6]C[5]O)(C[6a]C[6a]N[6a])(H)2	O(C[5]C[5,6]C[5]C)(H)	108.0820	0.000	1	108.0820	0.000	1	108.0820	0.000	1	109.0321	4.813	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(OH)	C(C[5]C[5]2O)(CCC)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(OH){4|H<1>}	C(C[5]C[5]2O)(CCC)(H)2	O(C[5]C[5]2C)(H)	110.9190	0.000	1	110.9190	0.000	1	109.3868	2.747	8	109.0321	4.813	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH)	C(C[5]C[5]2O)(CCC)(H)2	O(C[5]C[5]2C)(H)	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]2O)(CCC)(H)2	O(C[5]C[5]2C)(H)	109.6570	0.259	2	109.6570	0.067	2	109.3868	2.747	8	109.0321	4.813	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHH)(OH)	C(C[5]C[5]2O)(CCH)(H)2	O(C[5]C[5]2C)(H)	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]2O)(CCH)(H)2	O(C[5]C[5]2C)(H)	106.4060	0.000	1	106.4060	0.000	1	109.3868	2.747	8	109.0321	4.813	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]C[6]H)(C[5]C[5]HO)(CCHH)(OH)	C(C[5]C[5]2O)(CCC)(H)2	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(CCC)(H)2	O(C[5]C[5]2C)(H)	110.6205	1.718	2	109.7710	3.640	3	109.3868	2.747	8	109.0321	4.813	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]C[6]H)(C[5]C[5]HO)(CCHH)(OH)	C(C[5]C[5]2O)(CCC)(H)2	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(CCC)(H)2	O(C[5]C[5]2C)(H)	108.0720	0.000	1	109.7710	3.640	3	109.3868	2.747	8	109.0321	4.813	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CCHH)(OH)	C(C[5]C[5]2O)(CCH)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CCHH)(OH){1|H<1>,1|N<3>}	C(C[5]C[5]2O)(CCH)(H)2	O(C[5]C[5]2C)(H)	109.1420	0.000	1	109.1420	0.000	1	109.3868	2.747	8	109.0321	4.813	17	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:1:1:	4:4:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:Si-4:	C[5](C[5,5]C[5,5,6]O[5]O)(C[5]C[5,6]HH)(CCHH)(OSi)	C(C[5]C[5,5]C[5]O)(CCH)(H)2	O(C[5]C[5,5]C[5]C)(SiC3)	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(C[5]C[5,5]C[5]O)(CCH)(H)2	O(C[5]C[5,5]C[5]C)(SiC3)	106.2585	0.172	2	106.2585	0.030	2	106.2585	0.030	2	109.3025	12.418	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:1:1:	4:4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(OC)	C(C[5]C[5]2O)(CCH)(H)2	O(C[5]C[5]2C)(CC[6a]HH)	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]2O)(CCH)(H)2	O(C[5]C[5]2C)(CC[6a]HH)	112.3465	0.401	2	112.3465	0.161	2	112.3465	0.161	2	109.3025	12.418	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:2:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]HO)(OH)	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]2)(OH)(H)	O(C[5]C[5,6]C[5]C)(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(C[5]C[5,6]C[5]O)(C[6a]C[6a]2)(OH)(H)	O(C[5]C[5,6]C[5]C)(H)	108.5570	0.553	2	108.5570	0.306	2	108.5570	0.306	2	107.8097	0.888	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:2:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-3:O-2:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHO)(OH)	C(C[5]C[5]2O)(CCC)(OH)(H)	O(C[5]C[5]2C)(H)	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]2O)(CCC)(OH)(H)	O(C[5]C[5]2C)(H)	107.0625	0.354	2	107.0625	0.126	2	107.0625	0.126	2	107.8097	0.888	4	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:3:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-3:N-3:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCHN)(OH)	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	O(C[5]C[5,5]C[5]C)(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(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	O(C[5]C[5,5]C[5]C)(H)	113.6870	0.000	1	113.6870	0.000	1	113.6870	0.000	1	111.0515	13.892	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:3:3:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[6]-3:C-3:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CC[6]CH)(OH)	C(C[5]C[5]2O)(C[6]C[6]2)(CCH)(H)	O(C[5]C[5]2C)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CC[6]CH)(OH){2|C<3>}	C(C[5]C[5]2O)(C[6]C[6]2)(CCH)(H)	O(C[5]C[5]2C)(H)	108.4160	0.000	1	108.4160	0.000	1	108.4160	0.000	1	111.0515	13.892	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:1:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CCHH)(OH)	C(C[5]C[5,5]C[5]O)(CH3)(H)2	O(C[5]C[5,5]C[5]C)(H)	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(C[5]C[5,5]C[5]O)(CH3)(H)2	O(C[5]C[5,5]C[5]C)(H)	107.9710	0.000	1	107.9710	0.000	1	107.9710	0.000	1	109.1045	4.086	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCHH)(OH)	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	O(C[5]C[5,6]C[5]C)(H)	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]C[5,6]C[5]O)(CCHH)(H)2	O(C[5]C[5,6]C[5]C)(H)	110.0617	0.303	3	110.0617	0.092	3	109.5346	5.620	5	109.1045	4.086	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OH)	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	O(C[5]C[5,6]C[5]C)(H)	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]C[5,6]C[5]O)(CCHH)(H)2	O(C[5]C[5,6]C[5]C)(H)	105.5650	0.000	1	105.5650	0.000	1	109.5346	5.620	5	109.1045	4.086	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:1:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]O[5]HH)(CCHH)(OH)	C(C[5]C[5,6]C[5]O)(CH3)(H)2	O(C[5]C[5,6]C[5]C)(H)	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(C[5]C[5,6]C[5]O)(CH3)(H)2	O(C[5]C[5,6]C[5]C)(H)	111.9230	0.000	1	111.9230	0.000	1	109.5346	5.620	5	109.1045	4.086	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:1:1:	4:1:	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:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CC[5,5]HH)(OH)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]2O)(H)2	O(C[5]C[5]2C)(H)	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[5,5]C[5,5]C[5]O[5])(C[5]C[5]2O)(H)2	O(C[5]C[5]2C)(H)	110.8245	0.375	4	110.8245	0.140	4	110.8245	0.140	4	109.1045	4.086	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OH)	C(C[5]C[5]2O)(CC[5,6]HH)(H)2	O(C[5]C[5]2C)(H)	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]2O)(CC[5,6]HH)(H)2	O(C[5]C[5]2C)(H)	107.8527	2.772	3	107.8527	7.686	3	108.7232	3.622	13	109.1045	4.086	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH)	C(C[5]C[5]2O)(CCHH)(H)2	O(C[5]C[5]2C)(H)	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]2O)(CCHH)(H)2	O(C[5]C[5]2C)(H)	109.4660	0.000	1	108.5280	1.760	2	108.7232	3.622	13	109.1045	4.086	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH)	C(C[5]C[5]2O)(CCHH)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH){4|H<1>}	C(C[5]C[5]2O)(CCHH)(H)2	O(C[5]C[5]2C)(H)	107.5900	0.000	1	108.5280	1.760	2	108.7232	3.622	13	109.1045	4.086	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)2(CCHH)(OH)	C(C[5]C[5]2O)(CCHH)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CH)2(CCHH)(OH){1|C<3>,2|H<1>}	C(C[5]C[5]2O)(CCHH)(H)2	O(C[5]C[5]2C)(H)	110.7130	0.000	1	109.2275	4.413	2	108.7232	3.622	13	109.1045	4.086	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)2(CCHH)(OH)	C(C[5]C[5]2O)(CCHH)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CH)2(CCHH)(OH){1|C<4>,3|H<1>}	C(C[5]C[5]2O)(CCHH)(H)2	O(C[5]C[5]2C)(H)	107.7420	0.000	1	109.2275	4.413	2	108.7232	3.622	13	109.1045	4.086	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)2(CCHH)(OH)	C(C[5]C[5]2O)(CC[3]CH)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CH)2(CCHH)(OH){4|H<1>}	C(C[5]C[5]2O)(CC[3]CH)(H)2	O(C[5]C[5]2C)(H)	110.1275	1.209	4	110.1275	1.461	4	108.7232	3.622	13	109.1045	4.086	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]C[5a]C[5]C)(C[5]C[5]O[5]O)(CCHH)(OH)	C(C[5]C[5]2O)(CN[5]HH)(H)2	O(C[5]C[5]2C)(H)	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(C[5]C[5]2O)(CN[5]HH)(H)2	O(C[5]C[5]2C)(H)	106.5810	0.000	1	106.5810	0.000	1	108.7232	3.622	13	109.1045	4.086	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:1:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:	C[5](C[5]S[5]HH)2(CCHH)(OH)	C(C[5]C[5]2O)(CCHH)(H)2	O(C[5]C[5]2C)(H)	C[5](C[5]S[5]HH)2(CCHH)(OH)	C(C[5]C[5]2O)(CCHH)(H)2	O(C[5]C[5]2C)(H)	107.2410	0.000	1	107.2410	0.000	1	108.7232	3.622	13	109.1045	4.086	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:1:1:	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:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CC[5]HH)(OH)	C(C[5]C[5]2H)(C[5]C[5]2O)(H)2	O(C[5]C[5]2C)(H)	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]2H)(C[5]C[5]2O)(H)2	O(C[5]C[5]2C)(H)	107.6350	3.384	2	107.6350	11.453	2	107.6350	11.453	2	109.1045	4.086	25	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:1:1:	4:4:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OC)	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	O(C[5]C[5,6]C[5]C)(CH3)	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]C[5,6]C[5]O)(CCHH)(H)2	O(C[5]C[5,6]C[5]C)(CH3)	109.4100	0.000	1	109.4100	0.000	1	109.4100	0.000	1	108.1810	3.021	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:1:1:	4:4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:Si-4:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OSi)	C(C[5]C[5]2O)(CCHH)(H)2	O(C[5]C[5]2C)(SiC3)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OSi){4|H<1>}	C(C[5]C[5]2O)(CCHH)(H)2	O(C[5]C[5]2C)(SiC3)	106.9520	0.000	1	106.9520	0.000	1	106.9520	0.000	1	108.1810	3.021	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:2:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:H-1:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CCHO)(OH)	C(C[5]C[5,5]C[5]O)(CC[6a]HH)(OC)(H)	O(C[5]C[5,5]C[5]C)(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(C[5]C[5,5]C[5]O)(CC[6a]HH)(OC)(H)	O(C[5]C[5,5]C[5]C)(H)	106.6405	3.594	2	106.6405	12.918	2	106.6405	12.918	2	107.9382	4.899	34	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:2:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(OH)	C(C[5]C[5,6]C[5]O)(CH3)(OH)(H)	O(C[5]C[5,6]C[5]C)(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(C[5]C[5,6]C[5]O)(CH3)(OH)(H)	O(C[5]C[5,6]C[5]C)(H)	106.1500	0.000	1	106.1500	0.000	1	109.2660	6.278	4	107.9382	4.899	34	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:2:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5a,6]N[5,6]H)(C[5]C[5]HH)(CCHO)(OH)	C(C[5]C[5,6]C[5]O)(CHHO)(OH)(H)	O(C[5]C[5,6]C[5]C)(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(C[5]C[5,6]C[5]O)(CHHO)(OH)(H)	O(C[5]C[5,6]C[5]C)(H)	110.3047	1.716	3	110.3047	2.945	3	109.2660	6.278	4	107.9382	4.899	34	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:2:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH)	C(CC[5,6,6]HH)(C[5]C[5]2O)(OC)(H)	O(C[5]C[5]2C)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH){1|O<2>,2|H<1>}	C(CC[5,6,6]HH)(C[5]C[5]2O)(OC)(H)	O(C[5]C[5]2C)(H)	106.0320	0.000	1	106.0320	0.000	1	106.0320	0.000	1	107.9382	4.899	34	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:2:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:H-1:	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH)	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	O(C[5]C[5]2C)(H)	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[5]2O)(CC[5,6]HH)(OC)(H)	O(C[5]C[5]2C)(H)	106.9627	0.222	3	106.9627	0.049	3	107.7866	4.218	26	107.9382	4.899	34	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:2:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:H-1:	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH)	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	O(C[5]C[5]2C)(H)	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[5]2O)(CC[5,6]HH)(OH)(H)	O(C[5]C[5]2C)(H)	105.9705	0.985	6	105.9705	0.971	6	107.7866	4.218	26	107.9382	4.899	34	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:2:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:H-1:	C[5](C[5]C[3,5]C[5]H)(C[5]C[3,5]CC)(CCHO)(OH)	C(C[5]C[5]2O)(CC[3x5]HH)(OH)(H)	O(C[5]C[5]2C)(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(C[5]C[5]2O)(CC[3x5]HH)(OH)(H)	O(C[5]C[5]2C)(H)	105.8770	0.173	2	105.8770	0.030	2	107.7866	4.218	26	107.9382	4.899	34	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:2:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	O(C[5]C[5]2C)(H)	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]2O)(CC[5,6]HH)(OC)(H)	O(C[5]C[5]2C)(H)	111.4320	0.000	1	111.4320	0.000	1	107.7866	4.218	26	107.9382	4.899	34	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:2:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	O(C[5]C[5]2C)(H)	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]2O)(CC[5,6]HH)(OH)(H)	O(C[5]C[5]2C)(H)	107.8726	1.641	8	108.1425	2.568	11	107.7866	4.218	26	107.9382	4.899	34	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:2:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	O(C[5]C[5]2C)(H)	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]2O)(CC[5,6]HH)(OH)(H)	O(C[5]C[5]2C)(H)	108.8620	1.533	3	108.1425	2.568	11	107.7866	4.218	26	107.9382	4.899	34	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:2:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(OH)	C(C[5]C[5]2O)(CCCH)(OC)(H)	O(C[5]C[5]2C)(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(C[5]C[5]2O)(CCCH)(OC)(H)	O(C[5]C[5]2C)(H)	111.0395	0.267	2	111.0395	0.071	2	107.7866	4.218	26	107.9382	4.899	34	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:2:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHO)(OH)	C(C[5]C[5]2O)(CCHH)(OC)(H)	O(C[5]C[5]2C)(H)	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]2O)(CCHH)(OC)(H)	O(C[5]C[5]2C)(H)	110.9080	0.000	1	110.9080	0.000	1	107.7866	4.218	26	107.9382	4.899	34	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:2:1:	4:1:	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:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OH)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	O(C[5]C[5]2C)(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(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	O(C[5]C[5]2C)(H)	111.0700	0.000	1	111.0700	0.000	1	111.0700	0.000	1	107.9382	4.899	34	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:2:1:	4:4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OC)	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	O(C[5]C[5]2C)(CHHO)	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]2O)(CC[5,6]HH)(OC)(H)	O(C[5]C[5]2C)(CHHO)	102.2470	0.000	1	102.2470	0.000	1	102.2470	0.000	1	102.2470	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:3:1:	4:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:N-3:H-1:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(CCHN)(OH)	C(C[5]C[5,5]C[5]O)(CH3)(NOO)(H)	O(C[5]C[5,5]C[5]C)(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(C[5]C[5,5]C[5]O)(CH3)(NOO)(H)	O(C[5]C[5,5]C[5]C)(H)	105.3570	0.000	1	105.3570	0.000	1	105.3570	0.000	1	105.3570	0.000	1	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:4:1:	4:1:	C[3,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5]-4:H-1:	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]C[5]HH)(CCCH)(OH)	C(C[5]C[3,5]C[5]O)(CCHH)(CH3)(H)	O(C[5]C[3,5]C[5]C)(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(C[5]C[3,5]C[5]O)(CCHH)(CH3)(H)	O(C[5]C[3,5]C[5]C)(H)	104.3390	0.000	1	104.3390	0.000	1	104.3390	0.000	1	108.2756	5.990	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:4:1:	4:1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5]-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(C[5]C[5,5,6]C[5]O)(CH3)2(H)	O(C[5]C[5,5,6]C[5]C)(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(C[5]C[5,5,6]C[5]O)(CH3)2(H)	O(C[5]C[5,5,6]C[5]C)(H)	109.3210	0.000	1	107.9295	3.873	2	107.9295	3.873	2	108.2756	5.990	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:4:1:	4:1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5]-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(C[5]C[5,5,6]C[5]O)(CH3)2(H)	O(C[5]C[5,5,6]C[5]C)(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(C[5]C[5,5,6]C[5]O)(CH3)2(H)	O(C[5]C[5,5,6]C[5]C)(H)	106.5380	0.000	1	107.9295	3.873	2	107.9295	3.873	2	108.2756	5.990	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:4:1:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(OH)	C(C[5]C[5,6]C[5]O)(CC[5]HH)(CH3)(H)	O(C[5]C[5,6]C[5]C)(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(C[5]C[5,6]C[5]O)(CC[5]HH)(CH3)(H)	O(C[5]C[5,6]C[5]C)(H)	107.8500	0.000	1	107.8500	0.000	1	107.8500	0.000	1	108.2756	5.990	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:4:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(OH)	C(C[5]C[5]2O)(CC[5]HH)(CH3)(H)	O(C[5]C[5]2C)(H)	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]2O)(CC[5]HH)(CH3)(H)	O(C[5]C[5]2C)(H)	107.8980	0.000	1	107.8980	0.000	1	109.0485	2.647	2	108.2756	5.990	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:4:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CH)2(CCCH)(OH)	C(C[5]C[5]2O)(CC[6a]CH)(CH3)(H)	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CH)2(CCCH)(OH){4|H<1>}	C(C[5]C[5]2O)(CC[6a]CH)(CH3)(H)	O(C[5]C[5]2C)(H)	110.1990	0.000	1	110.1990	0.000	1	109.0485	2.647	2	108.2756	5.990	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:4:1:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[6]-4:C-4:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CH)(OH)	C(C[5]C[5]2O)(C[6]C[6]2H)(CH3)(H)	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CH)(OH){1|O<1>,2|C<4>}	C(C[5]C[5]2O)(C[6]C[6]2H)(CH3)(H)	O(C[5]C[5]2C)(H)	111.7840	0.000	1	111.7840	0.000	1	111.7840	0.000	1	108.2756	5.990	7	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:4:2:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[4]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[4]CO)(OH)	C(C[4]C[4]2H)(C[5]C[5]2O)(CH3)(OH)	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[4]CO)(OH){1|O<1>}	C(C[4]C[4]2H)(C[5]C[5]2O)(CH3)(OH)	O(C[5]C[5]2C)(H)	110.1460	0.000	1	110.1460	0.000	1	110.1460	0.000	1	108.1540	7.936	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:4:2:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:C-4:O-2:	C[5]-4:H-1:	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCCO)(OH)	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	O(C[5]C[5]2C)(H)	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]2O)(CCHH)(CH3)(OH)	O(C[5]C[5]2C)(H)	106.1620	0.000	1	106.1620	0.000	1	106.1620	0.000	1	108.1540	7.936	2	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:4:4:	4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:C-4:C-4:	C[5]-4:H-1:	C[5](C[5,6]C[6,6]O[5]O[6])(C[5]C[5]CC)(CC3)(OH)	C(C[5]C[5,6]C[5]O)(CH3)3	O(C[5]C[5,6]C[5]C)(H)	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[5,6]C[5]O)(CH3)3	O(C[5]C[5,6]C[5]C)(H)	102.8040	0.000	1	102.8040	0.000	1	102.8040	0.000	1	106.6353	13.449	3	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:4:4:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:C-4:C-4:	C[5]-4:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC3)(OH)	C(C[5]C[5]2O)(CH3)3	O(C[5]C[5]2C)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC3)(OH){1|C<3>,2|H<1>}	C(C[5]C[5]2O)(CH3)3	O(C[5]C[5]2C)(H)	110.1130	0.000	1	110.1130	0.000	1	108.5510	4.880	2	106.6353	13.449	3	108.9199	8.519	784	108.8244	8.550	818
474	490	893	0:SP3_SP3_SP3	C[5]	C	O	4:4:4:2:	4:4:4:4:	4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:C-4:C-4:	C[5]-4:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC3)(OH)	C(C[5]C[5]2O)(CH3)3	O(C[5]C[5]2C)(H)	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]2O)(CH3)3	O(C[5]C[5]2C)(H)	106.9890	0.000	1	106.9890	0.000	1	108.5510	4.880	2	106.6353	13.449	3	108.9199	8.519	784	108.8244	8.550	818
474	490	904	0:SP3_SP-NON_SP3	C[5,3x6]	C	P[6,6]	3:4:2:4:	4:4:4:4:	4:3:	P[3,5,6,6]-3:P[5,6,6]-4:P[6,6]-2:C-4:	C[5,3x6]-4:C-4:C-4:C-4:	C[5,3x6]-4:C[6,6]-3:	C[5,3x6](P[3,5,6,6]C[3,4,6,6]P[3,4,5])(P[5,6,6]C[4,5,6,6]ClO)(P[6,6]C[6,6])(CC3)	C(C[5,3x6]P[3,5,6,6]P[5,6,6]P[6,6])(CH3)3	P[6,6](C[5,3x6]P[3,5,6,6]P[5,6,6]C)(C[6,6]P[4,3x6]C)	C[5,3x6](P[3,5,6,6]C[3,4,6,6]P[3,4,5])(P[5,6,6]C[4,5,6,6]ClO)(P[6,6]C[6,6])(CC3){1|P<3>,3|C<4>}	C(C[5,3x6]P[3,5,6,6]P[5,6,6]P[6,6])(CH3)3	P[6,6](C[5,3x6]P[3,5,6,6]P[5,6,6]C)(C[6,6]P[4,3x6]C){1|Cl<1>,1|O<1>,1|P<3>,2|C<4>}	105.3130	0.000	1	105.3130	0.000	1	105.3130	0.000	1	105.3130	0.000	1	105.3130	0.000	1	103.2905	8.181	2
474	490	904	0:SP3_SP-NON_SP3	C[5,5,6,6]	C	P[6,6]	4:4:2:4:	4:1:1:1:	4:3:	C[5,5,6,6]-4:P[5,5,6,6]-4:P[6,6]-2:C-4:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6]-4:C[6,6]-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)	C(C[5,5,6,6]C[5,5,6,6]P[5,5,6,6]P[6,6])(H)3	P[6,6](C[5,5,6,6]C[5,5,6,6]P[5,5,6,6]C)(C[6,6]P[3,6,6]C)	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[5,5,6,6]P[6,6])(H)3	P[6,6](C[5,5,6,6]C[5,5,6,6]P[5,5,6,6]C)(C[6,6]P[3,6,6]C){1|C<3>,1|W<6>,2|C<4>,2|P<3>}	101.2680	0.000	1	101.2680	0.000	1	101.2680	0.000	1	101.2680	0.000	1	101.2680	0.000	1	103.2905	8.181	2
474	490	909	0:SP3_SP2_SP3	C[5]	C	S	3:2:2:4:	4:1:1:1:	4:3:	C[5]-3:O[5]-2:S-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[6a]-3:	C[5](C[5]O[5]O)(O[5]C[5])(SC[6a])(CH3)	C(C[5]C[5]O[5]S)(H)3	S(C[5]C[5]O[5]C)(C[6a]C[6a]2)	C[5](C[5]O[5]O)(O[5]C[5])(SC[6a])(CH3){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]S)(H)3	S(C[5]C[5]O[5]C)(C[6a]C[6a]2)	107.6750	0.000	1	107.6750	0.000	1	107.6750	0.000	1	107.6750	0.000	1	106.6918	2.197	10	106.6918	2.197	10
474	490	909	0:SP3_SP2_SP3	C[5]	C	S	3:3:2:4:	4:1:1:1:	4:3:	C[5,6a]-3:C[5]-3:S-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(SC[6a])(CH3)	C(C[5]C[5,6a]C[5]S)(H)3	S(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(SC[6a])(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]S)(H)3	S(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)	107.2225	0.166	2	107.2225	0.028	2	107.2225	0.028	2	107.2225	0.028	2	106.6918	2.197	10	106.6918	2.197	10
474	490	909	0:SP3_SP2_SP3	C[5]	C	S	3:3:2:4:	4:4:1:1:	4:3:	C[5,6a]-3:C[5]-3:S-2:C-4:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(SC[6a])(CCHH)	C(C[5]C[5,6a]C[5]S)(CCHH)(H)2	S(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(SC[6a])(CCHH){1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]S)(CCHH)(H)2	S(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)	104.9760	0.000	1	104.9760	0.000	1	104.9760	0.000	1	104.9760	0.000	1	106.6918	2.197	10	106.6918	2.197	10
474	490	909	0:SP3_SP2_SP3	C[5]	C	S	3:3:4:2:	3:4:1:1:	3:4:	C[5]-3:C[5]-3:C-4:S-2:	C[6a]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]HH)(SC[6a])	C(C[6a]C[6a]2)(C[5]C[5]2S)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2C)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]HH)(SC[6a]){2|C<4>}	C(C[6a]C[6a]2)(C[5]C[5]2S)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2C)	106.5360	0.000	1	106.5360	0.000	1	106.9505	3.399	4	106.9505	3.399	4	106.6918	2.197	10	106.6918	2.197	10
474	490	909	0:SP3_SP2_SP3	C[5]	C	S	3:3:4:2:	3:4:1:1:	3:4:	C[5]-3:C[5]-3:C-4:S-2:	C[6a]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)(SC[6a])	C(C[6a]C[6a]2)(C[5]C[5]2S)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2C)	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)(SC[6a]){3|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2S)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2C)	108.3040	1.052	2	108.3040	1.107	2	106.9505	3.399	4	106.9505	3.399	4	106.6918	2.197	10	106.6918	2.197	10
474	490	909	0:SP3_SP2_SP3	C[5]	C	S	3:3:4:2:	3:4:1:1:	3:4:	C[5]-3:C[5]-3:C-4:S-2:	C[6a]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(SC[6a])	C(C[6a]C[6a]2)(C[5]C[5]2S)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2C)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(SC[6a]){1|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2S)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2C)	104.6580	0.000	1	104.6580	0.000	1	106.9505	3.399	4	106.9505	3.399	4	106.6918	2.197	10	106.6918	2.197	10
474	490	909	0:SP3_SP2_SP3	C[5]	C	S	3:3:4:2:	4:3:1:1:	4:3:	C[5,6a]-3:C[5]-3:C-4:S-2:	C[5]-4:C[5a]-3:H-1:H-1:	C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(SC[6a])	C(C[5]C[5,6a]C[5]S)(C[5a]C[5a]S[5a])(H)2	S(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(SC[6a]){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]S)(C[5a]C[5a]S[5a])(H)2	S(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)	107.4020	0.000	1	107.4020	0.000	1	107.4020	0.000	1	107.4020	0.000	1	106.6918	2.197	10	106.6918	2.197	10
474	490	909	0:SP3_SP2_SP3	C[5]	C	S	4:3:2:4:	4:4:1:1:	3:4:	C[5]-4:C[5]-3:S-2:C-4:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[5]-4:	C[5](C[5]C[5]HH)(C[5]O[5]O)(SC[6a])(CCHH)	C(C[5]C[5]2S)(CCHO)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2C)	C[5](C[5]C[5]HH)(C[5]O[5]O)(SC[6a])(CCHH){1|C<4>,1|H<1>}	C(C[5]C[5]2S)(CCHO)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2C)	104.6180	0.000	1	104.6180	0.000	1	104.6180	0.000	1	104.6180	0.000	1	106.6918	2.197	10	106.6918	2.197	10
474	490	909	0:SP3_SP3_SP3	C[5]	C	S	3:3:4:2:	4:3:1:1:	4:4:	C[5,6a]-3:C[5]-3:C-4:S-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(SC)	C(C[5]C[5,6a]C[5]S)(C[6a]C[6a]2)(H)2	S(C[5]C[5,6a]C[5]C)(CC[6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(SC){1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]S)(C[6a]C[6a]2)(H)2	S(C[5]C[5,6a]C[5]C)(CC[6a]HH)	105.8970	0.000	2	105.8970	0.000	2	105.8970	0.000	2	105.8970	0.000	2	108.9722	14.350	6	108.9722	14.350	6
474	490	909	0:SP3_SP3_SP3	C[5]	C	S	3:4:2:2:	4:3:1:1:	4:4:	C[5]-3:C-4:N[5]-2:S-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]O[5]O)(CC[6a]HH)(N[5]C[5])(SC)	C(C[5]C[5]N[5]S)(C[6a]C[6a]2)(H)2	S(C[5]C[5]N[5]C)(CC[6a]HH)	C[5](C[5]O[5]O)(CC[6a]HH)(N[5]C[5])(SC){1|C<3>}	C(C[5]C[5]N[5]S)(C[6a]C[6a]2)(H)2	S(C[5]C[5]N[5]C)(CC[6a]HH)	105.8760	0.000	1	105.8760	0.000	1	105.8760	0.000	1	105.8760	0.000	1	108.9722	14.350	6	108.9722	14.350	6
474	490	909	0:SP3_SP3_SP3	C[5]	C	S	4:2:4:2:	4:2:1:1:	4:4:	C[5]-4:O[5]-2:C-4:S-2:	C[5]-4:C-2:H-1:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]HH)(O[5]N[5])(CCHH)(SC)	C(C[5]C[5]O[5]S)(CN)(H)2	S(C[5]C[5]O[5]C)(CH3)	C[5](C[5]C[5]HH)(O[5]N[5])(CCHH)(SC){1|C<3>}	C(C[5]C[5]O[5]S)(CN)(H)2	S(C[5]C[5]O[5]C)(CH3)	113.8860	0.000	1	113.8860	0.000	1	113.8860	0.000	1	113.8860	0.000	1	108.9722	14.350	6	108.9722	14.350	6
474	490	909	0:SP3_SP3_SP3	C[5]	C	S	4:3:4:2:	3:4:3:1:	4:4:	C[5]-4:C[5]-3:C-4:S-2:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HN)(SC)	C(C[6a]C[6a]2)(C[5]C[5]2S)(NCH)(H)	S(C[5]C[5]2C)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HN)(SC){2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2S)(NCH)(H)	S(C[5]C[5]2C)(CH3)	113.3430	0.000	1	113.3430	0.000	1	113.3430	0.000	1	113.3430	0.000	1	108.9722	14.350	6	108.9722	14.350	6
474	490	909	0:SP3_SP3_SP3	C[5]	C	S	4:3:4:2:	4:4:3:2:	4:4:	C[5]-4:S[5]-3:C-4:S-2:	C[5]-4:C-4:C-3:O-2:	C[5]-4:C-4:	C[5](C[5]C[5]HH)(S[5]C[5]O)(CCCO)(SC)	C(C[5]C[5]S[5]S)(CH3)(CCO)(OH)	S(C[5]C[5]S[5]C)(CH3)	C[5](C[5]C[5]HH)(S[5]C[5]O)(CCCO)(SC){4|H<1>}	C(C[5]C[5]S[5]S)(CH3)(CCO)(OH)	S(C[5]C[5]S[5]C)(CH3)	108.9340	0.000	1	108.9340	0.000	1	108.9340	0.000	1	108.9340	0.000	1	108.9722	14.350	6	108.9722	14.350	6
474	490	914	0:SP3_SP2_SP3	C[5,6]	C	N[6]	4:3:2:4:	4:1:1:1:	4:2:	C[5]-4:C[5,6]-3:N[6]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:N[6]-2:	C[5,6](C[5]C[6a]C[5]H)(C[5,6]C[5,6]O)(N[6]N[6])(CH3)	C(C[5,6]C[5,6]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(N[6]N[6])	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(C[5,6]C[5,6]C[5]N[6])(H)3	N[6](C[5,6]C[5,6]C[5]C)(N[6]N[6]){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	106.2970	0.273	2	106.2970	0.074	2	106.2970	0.074	2	106.2970	0.074	2	106.2970	0.074	2	106.2970	0.074	2
474	490	916	0:SP3_SP3_SP3	C[5,5]	C	O[3x5]	3:4:4:4:	4:4:1:1:	4:4:4:	O[3x5]-3:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:	C[5,5](O[3x5]C[5,5]2)(C[5]C[5]HH)2(CCHH)	C(C[5,5]O[3x5]C[5]2)(CCHH)(H)2	O[3x5](C[5,5]C[5]2C)3	C[5,5](O[3x5]C[5,5]2)(C[5]C[5]HH)2(CCHH){4|C<4>,4|H<1>}	C(C[5,5]O[3x5]C[5]2)(CCHH)(H)2	O[3x5](C[5,5]C[5]2C)3{12|H<1>}	107.3497	0.580	3	107.3497	0.337	3	107.3497	0.337	3	107.3497	0.337	3	109.6240	8.427	7	109.6240	8.427	7
474	490	916	0:SP3_SP3_SP3	C[5,5]	C	O[3x5]	3:4:4:4:	4:4:4:1:	4:4:4:	O[3x5]-3:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C-4:C-4:H-1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:	C[5,5](O[3x5]C[5,5]2)(C[5]C[5]HH)2(CCCH)	C(C[5,5]O[3x5]C[5]2)(CH3)2(H)	O[3x5](C[5,5]C[5]2C)3	C[5,5](O[3x5]C[5,5]2)(C[5]C[5]HH)2(CCCH){4|C<4>,4|H<1>}	C(C[5,5]O[3x5]C[5]2)(CH3)2(H)	O[3x5](C[5,5]C[5]2C)3{12|H<1>}	107.2170	0.000	1	107.2170	0.000	1	107.2170	0.000	1	107.2170	0.000	1	109.6240	8.427	7	109.6240	8.427	7
474	490	916	0:SP3_SP3_SP3	C[5,5]	C	O[3x5]	3:4:4:4:	4:4:4:4:	4:4:4:	O[3x5]-3:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C-4:C-4:C-4:	C[5,5]-4:C[5,5]-4:C[5,5]-4:	C[5,5](O[3x5]C[5,5]2)(C[5]C[5]HH)2(CC3)	C(C[5,5]O[3x5]C[5]2)(CH3)3	O[3x5](C[5,5]C[5]2C)3	C[5,5](O[3x5]C[5,5]2)(C[5]C[5]HH)2(CC3){4|C<4>,4|H<1>}	C(C[5,5]O[3x5]C[5]2)(CH3)3	O[3x5](C[5,5]C[5]2C)3{12|H<1>}	112.7007	0.297	3	112.7007	0.088	3	112.7007	0.088	3	112.7007	0.088	3	109.6240	8.427	7	109.6240	8.427	7
474	490	917	0:SP3_SP3_SP3	C[5,5,3x6]	C	P[4,5,3x6]	4:4:3:4:	4:1:1:1:	3:4:4:1:	P[4,5,3x6]-4:C[3x5,6,6]-4:C[5,6]-3:C-4:	C[5,5,3x6]-4:H-1:H-1:H-1:	P[4,5,5,6,6]-3:C[5,5,3x6]-4:C[4,5,6]-4:Cl-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(C[5,5,3x6]C[3x5,6,6]P[4,5,3x6]C[5,6])(H)3	P[4,5,3x6](P[4,5,5,6,6]C[4,5,5,6,6]C[3x5,6])(C[5,5,3x6]C[3x5,6,6]C[5,6]C)(C[4,5,6]C[4,5,5,6,6]C[5]C)(Cl)	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[5,5,3x6]C[3x5,6,6]P[4,5,3x6]C[5,6])(H)3	P[4,5,3x6](P[4,5,5,6,6]C[4,5,5,6,6]C[3x5,6])(C[5,5,3x6]C[3x5,6,6]C[5,6]C)(C[4,5,6]C[4,5,5,6,6]C[5]C)(Cl){2|C<3>,6|C<4>}	115.6960	0.000	1	115.6960	0.000	1	115.6960	0.000	1	115.4230	0.149	2	114.7920	1.269	3	114.7920	1.269	3
474	490	917	0:SP3_SP3_SP3	C[5,5,3x6]	C	P[4,5,3x6]	4:4:3:4:	4:1:1:1:	3:4:4:1:	P[4,5,3x6]-4:C[3x5,6,6]-4:C[5,6]-3:C-4:	C[5,5,3x6]-4:H-1:H-1:H-1:	P[4,5,5,6,6]-3:C[5,5,3x6]-4:C[4,5,6]-4:I-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(C[5,5,3x6]C[3x5,6,6]P[4,5,3x6]C[5,6])(H)3	P[4,5,3x6](P[4,5,5,6,6]C[4,5,5,6,6]C[3x5,6])(C[5,5,3x6]C[3x5,6,6]C[5,6]C)(C[4,5,6]C[4,5,5,6,6]C[5]C)(I)	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[5,5,3x6]C[3x5,6,6]P[4,5,3x6]C[5,6])(H)3	P[4,5,3x6](P[4,5,5,6,6]C[4,5,5,6,6]C[3x5,6])(C[5,5,3x6]C[3x5,6,6]C[5,6]C)(C[4,5,6]C[4,5,5,6,6]C[5]C)(I){2|C<3>,6|C<4>}	115.1500	0.000	1	115.1500	0.000	1	115.1500	0.000	1	115.4230	0.149	2	114.7920	1.269	3	114.7920	1.269	3
474	490	917	0:SP3_SP3_SP3	C[5,5,3x6]	C	P[4,5,3x6]	4:4:3:4:	4:1:1:1:	3:4:4:4:	P[4,5,3x6]-4:C[3x5,6,6]-4:C[5,6]-3:C-4:	C[5,5,3x6]-4:H-1:H-1:H-1:	P[4,5,5,6,6]-3:C[5,5,3x6]-4:C[4,5,6]-4:Ga-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)	C(C[5,5,3x6]C[3x5,6,6]P[4,5,3x6]C[5,6])(H)3	P[4,5,3x6](P[4,5,5,6,6]C[4,5,5,6,6]C[3x5,6])(C[5,5,3x6]C[3x5,6,6]C[5,6]C)(C[4,5,6]C[4,5,5,6,6]C[5]C)(GaCl3)	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[5,5,3x6]C[3x5,6,6]P[4,5,3x6]C[5,6])(H)3	P[4,5,3x6](P[4,5,5,6,6]C[4,5,5,6,6]C[3x5,6])(C[5,5,3x6]C[3x5,6,6]C[5,6]C)(C[4,5,6]C[4,5,5,6,6]C[5]C)(GaCl3){2|C<3>,6|C<4>}	113.5300	0.000	1	113.5300	0.000	1	113.5300	0.000	1	113.5300	0.000	1	114.7920	1.269	3	114.7920	1.269	3
474	490	921	0:SP3_SP3_SP3	C[5]	C	Se	3:3:4:2:	4:3:1:1:	3:4:	C[5]-3:C[5]-3:C-4:Se-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[6a]-3:C[5]-4:	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]HH)(SeC[6a])	C(C[5]C[5]2Se)(C[6a]C[6a]2)(H)2	Se(C[6a]C[6a]2)(C[5]C[5]2C)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]HH)(SeC[6a]){2|C<4>}	C(C[5]C[5]2Se)(C[6a]C[6a]2)(H)2	Se(C[6a]C[6a]2)(C[5]C[5]2C)	105.1310	0.000	1	105.1310	0.000	1	105.1310	0.000	1	105.1310	0.000	1	110.0508	7.649	5	110.0508	7.649	5
474	490	921	0:SP3_SP3_SP3	C[5]	C	Se	4:3:2:4:	4:1:1:1:	4:3:	C[5,6]-4:C[5]-3:Se-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SeC[6a])(CH3)	C(C[5]C[5,6]C[5]Se)(H)3	Se(C[5]C[5,6]C[5]C)(C[6a]C[6a]2)	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(C[5]C[5,6]C[5]Se)(H)3	Se(C[5]C[5,6]C[5]C)(C[6a]C[6a]2)	111.3360	0.000	1	111.3360	0.000	1	111.3360	0.000	1	111.3360	0.000	1	110.0508	7.649	5	110.0508	7.649	5
474	490	921	0:SP3_SP3_SP3	C[5]	C	Se	4:3:4:2:	4:3:4:1:	3:4:	C[5]-4:C[5]-3:C-4:Se-2:	C[5]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C[5]-4:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(SeC[6a])	C(C[5]C[5]2Se)(C[6a]C[6a]2)(CHHN)(H)	Se(C[6a]C[6a]2)(C[5]C[5]2C)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(SeC[6a]){2|C<3>}	C(C[5]C[5]2Se)(C[6a]C[6a]2)(CHHN)(H)	Se(C[6a]C[6a]2)(C[5]C[5]2C)	111.2623	0.410	3	111.2623	0.168	3	111.2623	0.168	3	111.2623	0.168	3	110.0508	7.649	5	110.0508	7.649	5
474	490	924	0:SP3_SP-NON_SP3	C[5,6]	C	Br	4:4:4:1:	4:2:1:1:	4:	C[5,5,6]-4:C[5,6]-4:C-4:Br-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6]-4:	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(C[5,6]C[5,5,6]C[5,6]Br)(OH)(H)2	Br(C[5,6]C[5,5,6]C[5,6]C)	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(C[5,6]C[5,5,6]C[5,6]Br)(OH)(H)2	Br(C[5,6]C[5,5,6]C[5,6]C)	108.5450	0.188	3	108.5450	0.035	3	108.5450	0.035	3	108.5450	0.035	3	108.5450	0.035	3	108.4886	0.938	8
474	490	924	0:SP3_SP-NON_SP3	C[5]	C	Br	3:3:4:1:	4:3:1:1:	4:	C[5,6a]-3:C[5]-3:C-4:Br-1:	C[5]-4:C-3:Br-1:H-1:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CBrCH)(Br)	C(C[5]C[5,6a]C[5]Br)(COO)(Br)(H)	Br(C[5]C[5,6a]C[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CBrCH)(Br){1|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5]Br)(COO)(Br)(H)	Br(C[5]C[5,6a]C[5]C)	106.3280	0.000	1	106.3280	0.000	1	106.3280	0.000	1	106.3280	0.000	1	108.4548	1.619	5	108.4886	0.938	8
474	490	924	0:SP3_SP-NON_SP3	C[5]	C	Br	4:3:4:1:	4:1:1:1:	4:	C[5]-4:C[5]-3:C-4:Br-1:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CBrHH)(Br)	C(C[5]C[5]2Br)(Br)(H)2	Br(C[5]C[5]2C)	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]2Br)(Br)(H)2	Br(C[5]C[5]2C)	109.7610	0.000	1	109.7610	0.000	1	109.7610	0.000	1	108.9865	0.274	4	108.4548	1.619	5	108.4886	0.938	8
474	490	924	0:SP3_SP-NON_SP3	C[5]	C	Br	4:3:4:1:	4:1:1:1:	4:	C[5]-4:C[5]-3:C-4:Br-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CH3)(Br)	C(C[5]C[5]2Br)(H)3	Br(C[5]C[5]2C)	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(C[5]C[5]2Br)(H)3	Br(C[5]C[5]2C)	108.6070	0.000	1	108.6070	0.000	1	108.7283	0.011	3	108.9865	0.274	4	108.4548	1.619	5	108.4886	0.938	8
474	490	924	0:SP3_SP-NON_SP3	C[5]	C	Br	4:3:4:1:	4:1:1:1:	4:	C[5]-4:C[5]-3:C-4:Br-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(Br)	C(C[5]C[5]2Br)(H)3	Br(C[5]C[5]2C)	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(C[5]C[5]2Br)(H)3	Br(C[5]C[5]2C)	108.7890	0.027	2	108.7890	0.001	2	108.7283	0.011	3	108.9865	0.274	4	108.4548	1.619	5	108.4886	0.938	8
474	490	930	0:SP3_SP2_SP3	C[5,5]	C	C	4:4:3:4:	4:1:1:1:	4:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5]-4:C[6a]-3:O-1:	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C(C[5,5]C[5,5,6]2C)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CH3){8|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	C(C[5,5]C[5,5,6]2C)(C[6a]C[6a]2)(O)	106.3610	0.000	1	106.3610	0.000	1	106.3610	0.000	1	106.3610	0.000	1	107.5002	1.339	5	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5,5]	C	C	4:4:3:4:	4:4:1:1:	4:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:C-4:	C[5,5]-4:C-4:H-1:H-1:	C[5,5]-4:C[6a]-3:O-1:	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CCHH)	C(C[5,5]C[5,5,6]2C)(CCHH)(H)2	C(C[5,5]C[5,5,6]2C)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CCHH){8|H<1>}	C(C[5,5]C[5,5,6]2C)(CCHH)(H)2	C(C[5,5]C[5,5,6]2C)(C[6a]C[6a]2)(O)	107.0835	0.400	2	107.0835	0.160	2	107.0835	0.160	2	107.0835	0.160	2	107.5002	1.339	5	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5,5]	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5]-4: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(C[5,5]C[5,5,6]2C)(H)3	C(C[5,5]C[5,5,6]2C)(H)2	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]C[5,5,6]2C)(H)3	C(C[5,5]C[5,5,6]2C)(H)2	107.5900	0.000	1	107.5900	0.000	1	108.4865	1.607	2	108.4865	1.607	2	107.5002	1.339	5	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5,5]	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5]-4: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(C[5,5]C[5,5,6]2C)(H)3	C(C[5,5]C[5,5,6]2C)(H)2	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]C[5,5,6]2C)(H)3	C(C[5,5]C[5,5,6]2C)(H)2	109.3830	0.000	1	109.3830	0.000	1	108.4865	1.607	2	108.4865	1.607	2	107.5002	1.339	5	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5,6]	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[5,5,6,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:O-2:O-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(C[5,6]C[5,5,6,6]C[5,6]C)(H)3	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC)(O)	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(C[5,6]C[5,5,6,6]C[5,6]C)(H)3	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC)(O)	104.8280	0.000	1	104.8280	0.000	1	104.8280	0.000	1	107.4555	13.808	2	110.6365	5.537	14	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5,6]	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:O-2:O-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(C[5,6]C[5,5,6]C[5,6]C)(H)3	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	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)(H)3	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	110.0830	0.000	1	110.0830	0.000	1	110.0830	0.000	1	107.4555	13.808	2	110.6365	5.537	14	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5,6]	C	C	4:4:4:3:	4:2:1:1:	4:2:1:	C[5,5,6,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-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(C[5,6]C[5,5,6,6]C[5,6]C)(OC)(H)2	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC[6])(O)	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(C[5,6]C[5,5,6,6]C[5,6]C)(OC)(H)2	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC[6])(O)	110.0540	0.000	1	110.0540	0.000	1	110.0540	0.000	1	110.2057	2.183	3	110.6365	5.537	14	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5,6]	C	C	4:4:4:3:	4:2:1:1:	4:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-4:S-2:H-1:H-1:	C[5,6]-4:O-2: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)	C(C[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	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[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	108.8100	0.000	1	108.8100	0.000	1	110.2815	4.331	2	110.2057	2.183	3	110.6365	5.537	14	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5,6]	C	C	4:4:4:3:	4:2:1:1:	4:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-4:S-2:H-1:H-1:	C[5,6]-4:O-2:O-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(C[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	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[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	111.7530	0.000	1	111.7530	0.000	1	110.2815	4.331	2	110.2057	2.183	3	110.6365	5.537	14	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5,6]	C	C	4:4:4:3:	4:3:1:1:	4:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:O-2:O-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(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	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(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	110.3990	0.000	1	110.3990	0.000	1	110.6820	0.160	2	110.6820	0.160	2	110.6365	5.537	14	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5,6]	C	C	4:4:4:3:	4:3:1:1:	4:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:O-2:O-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(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	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(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	110.9650	0.000	1	110.9650	0.000	1	110.6820	0.160	2	110.6820	0.160	2	110.6365	5.537	14	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5,6]	C	C	4:4:4:3:	4:3:3:1:	4:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-4:C[6a]-3:C-3:H-1:	C[5,6]-4:O-2:O-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(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(CC[6a]O)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	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(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(CC[6a]O)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	113.6450	0.000	1	113.6450	0.000	1	113.6450	0.000	1	113.6450	0.000	1	110.6365	5.537	14	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5,6]	C	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-4:C-3:C-4:H-1:	C[5,6]-4:O-2:O-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(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(CH3)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	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(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(CH3)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	114.5960	0.000	1	114.5960	0.000	1	114.5960	0.000	1	114.5960	0.000	1	110.6365	5.537	14	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5,6]	C	C	4:4:4:3:	4:4:3:1:	4:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-4:C-4:C-3:H-1:	C[5,6]-4:O-2:O-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(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	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(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	110.2695	1.436	2	110.2695	2.062	2	110.7015	2.665	4	110.7015	2.665	4	110.6365	5.537	14	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5,6]	C	C	4:4:4:3:	4:4:3:1:	4:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-4:C-4:C-3:H-1:	C[5,6]-4:O-2:O-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(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	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(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	111.1335	2.278	2	111.1335	5.187	2	110.7015	2.665	4	110.7015	2.665	4	110.6365	5.537	14	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5,6]	C	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-4:C-4:C-4:H-1:	C[5,6]-4:C-3: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(C[5,6]C[5,5,6]C[5,6]C)(CH3)2(H)	C(C[5,6]C[5,5,6]C[5,6]C)(CCH)(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(C[5,6]C[5,5,6]C[5,6]C)(CH3)2(H)	C(C[5,6]C[5,5,6]C[5,6]C)(CCH)(H)	110.9720	0.000	1	110.9720	0.000	1	110.9720	0.000	1	110.9720	0.000	1	110.6365	5.537	14	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	2:2:4:3:	4:1:1:1:	4:1:1:	O[5]-2:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:H-1:	C[5](O[5]C[5,6])2(CH3)(CHH)	C(C[5]O[5]2C)(H)3	C(C[5]O[5]2C)(H)2	C[5](O[5]C[5,6])2(CH3)(CHH){1|C<4>,1|O<2>,2|H<1>}	C(C[5]O[5]2C)(H)3	C(C[5]O[5]2C)(H)2	113.3570	0.000	1	114.2170	1.479	2	114.2170	1.479	2	114.2170	1.479	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	2:2:4:3:	4:1:1:1:	4:1:1:	O[5]-2:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:H-1:	C[5](O[5]C[5,6])2(CH3)(CHH)	C(C[5]O[5]2C)(H)3	C(C[5]O[5]2C)(H)2	C[5](O[5]C[5,6])2(CH3)(CHH){2|C<4>,2|H<1>}	C(C[5]O[5]2C)(H)3	C(C[5]O[5]2C)(H)2	115.0770	0.000	1	114.2170	1.479	2	114.2170	1.479	2	114.2170	1.479	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	2:2:4:3:	4:1:1:1:	4:2:1:	O[5]-2:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](O[5]C[5])2(CH3)(COO)	C(C[5]O[5]2C)(H)3	C(C[5]O[5]2C)(OC)(O)	C[5](O[5]C[5])2(CH3)(COO){1|C<4>,1|H<1>,1|O<1>}	C(C[5]O[5]2C)(H)3	C(C[5]O[5]2C)(OC)(O)	112.8900	0.000	1	112.8900	0.000	1	112.8900	0.000	1	112.8900	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	2:2:4:3:	4:4:4:1:	4:3:1:	O[5]-2:O[5]-2:C-4:C-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:	C[5](O[5]C[5])2(CC[5]CH)(CCH)	C(C[5]C[5]2C)(C[5]O[5]2C)(CHHN)(H)	C(C[5]O[5]2C)(CHH)(H)	C[5](O[5]C[5])2(CC[5]CH)(CCH){4|H<1>}	C(C[5]C[5]2C)(C[5]O[5]2C)(CHHN)(H)	C(C[5]O[5]2C)(CHH)(H)	111.0990	0.000	1	111.0990	0.000	1	111.0990	0.000	1	111.0990	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	2:2:4:3:	4:4:4:4:	4:2:1:	O[5]-2:O[5]-2:C-4:C-3:	C[5]-4:C-4:C-4:C-4:	C[5]-4:O-2:O-1:	C[5](O[5]C[5])2(CC3)(COO)	C(C[5]O[5]2C)(CH3)3	C(C[5]O[5]2C)(OH)(O)	C[5](O[5]C[5])2(CC3)(COO){1|C<4>,1|O<1>,1|O<2>}	C(C[5]O[5]2C)(CH3)3	C(C[5]O[5]2C)(OH)(O)	113.1780	0.000	1	113.1780	0.000	1	113.1780	0.000	1	113.1780	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	2:3:4:3:	4:1:1:1:	4:3:3:	S[5]-2:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:C-3:	C[5](S[5]C[5,5])(C[5]N[5]C)(CH3)(CCC)	C(C[5]C[5]S[5]C)(H)3	C(C[5]C[5]S[5]C)(CCH)(COO)	C[5](S[5]C[5,5])(C[5]N[5]C)(CH3)(CCC){1|C<3>,2|C<4>}	C(C[5]C[5]S[5]C)(H)3	C(C[5]C[5]S[5]C)(CCH)(COO)	110.9510	0.000	1	110.9510	0.000	1	110.9510	0.000	1	110.9510	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	2:3:4:3:	4:3:2:1:	4:2:1:	O[5]-2:C[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:O-2:O-1:	C[5](O[5]C[5,5])(C[5]C[5]O)(CC[6a]HO)(COO)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(OC[6])(H)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](O[5]C[5,5])(C[5]C[5]O)(CC[6a]HO)(COO){2|C<4>,2|H<1>}	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(OC[6])(H)	C(C[5]C[5]O[5]C)(OC)(O)	110.2790	0.000	1	110.2790	0.000	1	110.2790	0.000	1	110.2790	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:3:4:	4:1:1:1:	4:3:1:	C[5]-3:O[5]-2:C-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]C[5]Si)(O[5]C[5])(CN[5]O)(CH3)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	C[5](C[5]C[5]Si)(O[5]C[5])(CN[5]O)(CH3){3|H<1>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	109.8070	0.000	1	109.8070	0.000	1	109.8070	0.000	1	109.8070	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:1:1:1:	4:2:1:	C[5]-3:N[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5])(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]O[5]O)(N[5]C[5])(CH3)(COO){1|C<3>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	111.2095	0.856	2	111.2095	0.733	2	111.2095	0.733	2	111.1202	3.935	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:1:1:1:	4:2:1:	C[5]-3:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]O)(O[5]C[5,6])(CH3)(COO)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6]O)(O[5]C[5,6])(CH3)(COO){1|C<3>,3|C<4>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(OC)(O)	110.4770	0.000	1	108.5970	7.069	2	111.0905	5.358	6	111.1202	3.935	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:1:1:1:	4:2:1:	C[5]-3:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]O)(O[5]C[5,6])(CH3)(COO)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6]O)(O[5]C[5,6])(CH3)(COO){4|C<4>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(OC)(O)	106.7170	0.000	1	108.5970	7.069	2	111.0905	5.358	6	111.1202	3.935	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:1:1:1:	4:2:1:	C[5]-3:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]H)(O[5]C[5])(CH3)(COO)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]H)(O[5]C[5])(CH3)(COO){1|O<1>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(OC)(O)	112.3372	0.597	4	112.3372	0.356	4	111.0905	5.358	6	111.1202	3.935	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:1:1:1:	4:3:1:	C[5]-3:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CH3)(CCH)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CC[6a]H)(H)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CH3)(CCH){2|C<3>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CC[6a]H)(H)	113.2100	0.393	2	113.2100	0.155	2	113.8565	1.846	6	113.8565	1.846	6	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:1:1:1:	4:3:1:	C[5]-3:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]O)(O[5]C[5])(CH3)(CCH)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CCH)(H)	C[5](C[5]C[5]O)(O[5]C[5])(CH3)(CCH){1|C<3>,1|C<4>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CCH)(H)	112.9625	0.547	2	112.9625	0.299	2	113.8565	1.846	6	113.8565	1.846	6	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:1:1:1:	4:3:1:	C[5]-3:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]N[5]O)(O[5]C[5])(CH3)(CCH)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CCH)(H)	C[5](C[5]N[5]O)(O[5]C[5])(CH3)(CCH){1|C<3>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CCH)(H)	114.5030	0.000	1	114.5030	0.000	1	113.8565	1.846	6	113.8565	1.846	6	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:1:1:1:	4:3:1:	C[5]-3:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]N[5]O)(O[5]C[5])(CH3)(CCH)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CHH)(H)	C[5](C[5]N[5]O)(O[5]C[5])(CH3)(CCH){1|C<3>,1|O<1>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CHH)(H)	116.2910	0.000	1	116.2910	0.000	1	113.8565	1.846	6	113.8565	1.846	6	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:1:1:1:	4:4:1:	N[5,5]-3:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CH3)(CCO)	C(C[5]N[5,5]O[5]C)(H)3	C(C[5]N[5,5]O[5]C)(CH3)(O)	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CH3)(CCO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5]N[5,5]O[5]C)(H)3	C(C[5]N[5,5]O[5]C)(CH3)(O)	114.0308	1.288	4	114.0308	1.659	4	114.0308	1.659	4	114.0308	1.659	4	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:3:1:1:	4:2:1:	C[5,6a]-3:O[5]-2:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(COO)	C(C[5]C[5,6a]O[5]C)(CCC)(H)2	C(C[5]C[5,6a]O[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(COO){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6a]O[5]C)(CCC)(H)2	C(C[5]C[5,6a]O[5]C)(OC)(O)	114.1845	0.886	4	114.1845	0.785	4	114.1845	0.785	4	114.1845	0.785	4	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:3:4:1:	4:2:1:	C[5]-3:O[5]-2:C-4:C-3:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(COO)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(COO){2|C<3>}	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C(C[5]C[5]O[5]C)(OC)(O)	111.3410	0.000	1	111.3410	0.000	1	111.3410	0.000	1	111.3410	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:4:1:1:	4:3:1:	N[5]-3:S[5]-2:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CCH)	C(C[5]N[5]S[5]C)(CC[6a]CH)(H)2	C(C[5]N[5]S[5]C)(CCC)(H)	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CCH){1|N<3>}	C(C[5]N[5]S[5]C)(CC[6a]CH)(H)2	C(C[5]N[5]S[5]C)(CCC)(H)	108.4750	0.000	1	108.4750	0.000	1	108.4750	0.000	1	108.4750	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:4:3:1:	4:2:1:	C[5]-3:O[5]-2:C-4:C-3:	C[5]-4:C-4:C-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]O)(O[5]C[5])(CCCH)(COO)	C(C[5]C[5]O[5]C)(CCHH)(CCH)(H)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]O)(O[5]C[5])(CCCH)(COO){1|C<4>,3|H<1>}	C(C[5]C[5]O[5]C)(CCHH)(CCH)(H)	C(C[5]C[5]O[5]C)(OC)(O)	111.7790	0.000	1	111.7790	0.000	1	111.7790	0.000	1	111.7790	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:4:3:1:	4:4:1:	C[5]-3:O[5]-2:C-4:C-3:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C-4:O-1:	C[5](C[5]N[5]O[5])(O[5]B[5])(CCCH)(CCO)	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]N[5]O[5])(O[5]B[5])(CCCH)(CCO){2|C<4>,2|F<1>}	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C(C[5]C[5]O[5]C)(CH3)(O)	112.0203	1.422	4	112.0203	2.023	4	111.8425	1.403	11	111.8425	1.403	11	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:4:3:1:	4:4:1:	C[5]-3:O[5]-2:C-4:C-3:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C-4:O-1:	C[5](C[5]N[6]O[5])(O[5]B[5])(CCCH)(CCO)	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]N[6]O[5])(O[5]B[5])(CCCH)(CCO){2|C<4>,2|F<1>}	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C(C[5]C[5]O[5]C)(CH3)(O)	110.8667	1.252	3	110.8667	1.567	3	111.8425	1.403	11	111.8425	1.403	11	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:4:3:1:	4:4:1:	C[5]-3:O[5]-2:C-4:C-3:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C-4:O-1:	C[5](C[5]O[5]N)(O[5]B[5])(CCCH)(CCO)	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]O[5]N)(O[5]B[5])(CCCH)(CCO){2|F<1>}	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C(C[5]C[5]O[5]C)(CH3)(O)	112.3967	0.453	4	112.3967	0.205	4	111.8425	1.403	11	111.8425	1.403	11	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:4:4:1:	4:2:1:	N[5]-3:N[5]-2:C-4:C-3:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O-2:O-1:	C[5](N[5]N[5]C)(N[5]C[5])(CCCH)(COO)	C(C[5]N[5]2C)(CH3)2(H)	C(C[5]N[5]2C)(OH)(O)	C[5](N[5]N[5]C)(N[5]C[5])(CCCH)(COO){2|C<3>}	C(C[5]N[5]2C)(CH3)2(H)	C(C[5]N[5]2C)(OH)(O)	113.2250	0.000	1	113.2250	0.000	1	113.2250	0.000	1	113.2250	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:4:4:1:	4:4:1:	C[5]-3:O[5]-2:C-4:C-3:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C[5](C[5]N[6]O[5])(O[5]B[5])(CCCH)(CCO)	C(C[5]C[5]O[5]C)(CBrCH)(CH3)(H)	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]N[6]O[5])(O[5]B[5])(CCCH)(CCO){2|C<4>,2|F<1>}	C(C[5]C[5]O[5]C)(CBrCH)(CH3)(H)	C(C[5]C[5]O[5]C)(CH3)(O)	109.1070	0.000	1	109.1070	0.000	1	109.1070	0.000	1	109.1570	0.005	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:2:4:3:	4:4:4:1:	4:4:1:	C[5]-3:O[5]-2:C-4:C-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-1:	C[5](C[5]N[6]O[5])(O[5]B[5])(CC[5]CH)(CCO)	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(CH3)(H)	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]N[6]O[5])(O[5]B[5])(CC[5]CH)(CCO){2|C<4>,2|F<1>}	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(CH3)(H)	C(C[5]C[5]O[5]C)(CH3)(O)	109.2070	0.000	1	109.2070	0.000	1	109.2070	0.000	1	109.1570	0.005	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:3:4:	4:1:1:1:	3:4:3:	C[5]-3:C[5]-3:C-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[6a]-3:C[5]-4:C-3:	C[5](C[5]C[5]C)2(CC[6a]C)(CH3)	C(C[5]C[5]2C)(H)3	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHH)	C[5](C[5]C[5]C)2(CC[6a]C)(CH3){2|C<4>}	C(C[5]C[5]2C)(H)3	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHH)	112.5200	0.000	1	112.5200	0.000	1	112.5200	0.000	1	112.5200	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:3:4:	4:1:1:1:	4:3:1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C[5]-4:F-1:F-1:F-1:	C[5]-4:C[5]-3:F-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]F)(CF3)	C(C[5]C[5,6a]C[5]C)(F)3	C(C[5]C[5,6a]C[5]C)(C[5]C[5,6a]C[5])(F)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]F)(CF3){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]C)(F)3	C(C[5]C[5,6a]C[5]C)(C[5]C[5,6a]C[5])(F)	110.9530	0.049	2	110.9530	0.002	2	110.9530	0.002	2	110.6096	0.473	5	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:3:4:	4:1:1:1:	4:3:1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]H)(CH3)	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(C[5]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(C[5]C[5]2)(H)	110.8040	0.649	2	110.8040	0.421	2	110.8040	0.421	2	110.6096	0.473	5	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:3:4:	4:1:1:1:	4:3:1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN[5]O)(CH3)	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(N[5]C[5]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN[5]O)(CH3){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(N[5]C[5]2)(O)	109.5340	0.000	1	109.5340	0.000	1	109.5340	0.000	1	110.6096	0.473	5	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:3:4:	4:1:1:1:	4:4:1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)2(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]O)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)2(O)	109.3900	0.000	1	109.3900	0.000	1	109.3900	0.000	1	109.3900	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:3:4:	4:4:1:1:	3:4:1:	C[5]-3:C[5]-3:C-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)(CCHH)	C(C[5]C[5]2C)(CH3)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)(CCHH){1|H<1>,2|C<4>}	C(C[5]C[5]2C)(CH3)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	108.1340	0.000	1	110.4130	10.388	2	110.4130	10.388	2	110.4130	10.388	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:3:4:	4:4:1:1:	3:4:1:	C[5]-3:C[5]-3:C-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)(CCHH)	C(C[5]C[5]2C)(CH3)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)(CCHH){3|C<4>}	C(C[5]C[5]2C)(CH3)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	112.6920	0.000	1	110.4130	10.388	2	110.4130	10.388	2	110.4130	10.388	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:3:4:	4:4:1:1:	4:4:1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]O)(CCHH)	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C(C[5]C[5,6a]C[5]C)2(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C(C[5]C[5,6a]C[5]C)2(O)	110.0230	0.000	1	110.0230	0.000	1	110.0230	0.000	1	110.0230	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	3:4:1:1:	3:4:2:	C[5]-3:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-2:	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)(CC[6a]C)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(CC)	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)(CC[6a]C){3|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(CC)	112.5170	0.000	1	112.5170	0.000	1	112.5170	0.000	1	112.5170	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	3:4:1:1:	4:2:1:	C[5]-3:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]C)(C[5]N[5]H)(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]C)(C[5]N[5]H)(CC[6a]HH)(COO){1|C<3>,1|C<4>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C(C[5]C[5]2C)(OC)(O)	106.5250	0.000	1	106.5250	0.000	1	106.5250	0.000	1	106.5250	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:1:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:H-1:	C[5](C[5]N[5]C)(N[5]C[5]O)(CH3)(CHH)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(H)2	C[5](C[5]N[5]C)(N[5]C[5]O)(CH3)(CHH){1|Ni<6>,2|C<4>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(H)2	110.7540	0.000	1	110.7540	0.000	1	110.7540	0.000	1	110.7540	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	C[5,5a]-3:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[5]H)(CH3)(COO)	C(C[5]C[5,5a]N[5]C)(H)3	C(C[5]C[5,5a]N[5]C)(OC)(O)	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[5]H)(CH3)(COO){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,5a]N[5]C)(H)3	C(C[5]C[5,5a]N[5]C)(OC)(O)	107.5140	0.000	1	107.5140	0.000	1	107.5140	0.000	1	110.6536	1.782	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	C[5,6]-3:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CH3)(COO)	C(C[5]C[5,6]N[5]C)(H)3	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CH3)(COO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6]N[5]C)(H)3	C(C[5]C[5,6]N[5]C)(OC)(O)	110.3080	0.000	1	110.3080	0.000	1	110.3080	0.000	1	110.6536	1.782	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(COO)	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(COO){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(OC)(O)	107.8120	0.000	1	107.8120	0.000	1	109.7278	1.610	5	110.6536	1.782	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(COO)	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(COO){1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(OC)(O)	110.8155	0.606	2	110.8155	0.367	2	109.7278	1.610	5	110.6536	1.782	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]C)(CH3)(COO)	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]C)(CH3)(COO){1|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(OC)(O)	109.5980	0.062	2	109.5980	0.004	2	109.7278	1.610	5	110.6536	1.782	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	C[5]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	109.9320	0.000	1	110.7508	0.371	10	110.9099	0.424	13	110.6536	1.782	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	C[5]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO){1|C<3>,2|C<4>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	110.8163	0.606	3	110.7508	0.371	10	110.9099	0.424	13	110.6536	1.782	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	C[5]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO){1|C<4>,2|C<3>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	110.6950	0.000	1	110.7508	0.371	10	110.9099	0.424	13	110.6536	1.782	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	C[5]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO){1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	111.0433	0.666	4	110.7508	0.371	10	110.9099	0.424	13	110.6536	1.782	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	C[5]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO){1|H<1>,2|C<4>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	110.2590	0.000	1	110.7508	0.371	10	110.9099	0.424	13	110.6536	1.782	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	C[5]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]O)(C[5]O[5]O)(CH3)(COO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]O[5]O)(CH3)(COO){1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	112.0990	0.000	1	112.0990	0.000	1	110.9099	0.424	13	110.6536	1.782	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	C[5]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]N[5]C)(C[5]N[5]O)(CH3)(COO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC[6a])(O)	C[5](C[5]N[5]C)(C[5]N[5]O)(CH3)(COO){1|C<4>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC[6a])(O)	111.1110	0.000	2	111.1110	0.000	2	110.9099	0.424	13	110.6536	1.782	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	N[5]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]O)(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]O)(CH3)(COO){2|C<3>,2|C<4>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	110.4620	0.000	1	110.4620	0.000	1	112.2477	2.465	3	110.6536	1.782	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:2:1:	N[5]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CH3)(COO){1|N<3>,1|O<1>,2|C<3>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	113.1405	0.383	2	113.1405	0.146	2	112.2477	2.465	3	110.6536	1.782	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CH3)(CCH)	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CC[6a]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CH3)(CCH){1|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CC[6a]H)(H)	114.6600	0.000	1	114.6600	0.000	1	111.6550	18.060	2	110.9305	5.522	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCH)	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CHH)(H)	108.6500	0.000	1	108.6500	0.000	1	111.6550	18.060	2	110.9305	5.522	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:3:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CH3)(CNO)	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CH3)(CNO){1|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(NC[6a]H)(O)	108.6210	0.000	1	108.6210	0.000	1	108.6210	0.000	1	110.9305	5.522	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:3:1:	C[5]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]C)2(CH3)(CCH)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5]C)2(CH3)(CCH){2|C<4>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CC[6a]O)(H)	115.1170	0.000	1	115.1170	0.000	1	113.1883	5.034	3	110.9305	5.522	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:3:1:	C[5]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]H)(C[5]O[5]O)(CH3)(CCH)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CHH)(H)	C[5](C[5]C[5]H)(C[5]O[5]O)(CH3)(CCH){1|C<3>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CHH)(H)	112.2240	2.118	2	112.2240	4.488	2	113.1883	5.034	3	110.9305	5.522	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:3:1:	C[5]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:O-1:	C[5](C[5]C[5]C)(C[5]C[5]H)(CH3)(CCO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CCH)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CH3)(CCO){2|C<3>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CCH)(O)	107.4050	0.000	1	107.4050	0.000	1	107.4050	0.000	1	110.9305	5.522	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:3:1:	C[5]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]C)2(CH3)(CNO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(NC[6a]Zn)(O)	C[5](C[5]C[5]C)2(CH3)(CNO){2|C<4>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(NC[6a]Zn)(O)	109.6910	0.000	1	109.6910	0.000	1	109.6910	0.000	1	110.9305	5.522	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]S)(CH3)(CCH)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(CC[6a]H)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]S)(CH3)(CCH){2|C<3>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(CC[6a]H)(H)	115.2350	0.000	1	115.2350	0.000	1	115.2350	0.000	1	110.9305	5.522	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(CH3)(CNO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CH3)(CNO){1|C<3>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(NCH)(O)	110.6900	0.000	1	110.6900	0.000	1	109.8660	0.304	4	110.9305	5.522	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]O)(N[5]C[5]H)(CH3)(CNO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CH3)(CNO){1|C<3>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	109.5825	0.081	2	109.5825	0.007	2	109.8660	0.304	4	110.9305	5.522	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)(CNO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(NCC)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)(CNO){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(NCC)(O)	109.6090	0.000	1	109.6090	0.000	1	109.8660	0.304	4	110.9305	5.522	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:3:1:	N[5]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CH3)(CNO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CH3)(CNO){1|C<4>,3|C<3>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	110.6320	0.292	4	110.6320	0.085	4	110.6320	0.085	4	110.9305	5.522	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:4:1:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])2(CH3)(CCO)	C(C[5]C[5,6a]2C)(H)3	C(C[5]C[5,6a]2C)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CH3)(CCO){2|H<1>,4|C<3>}	C(C[5]C[5,6a]2C)(H)3	C(C[5]C[5,6a]2C)(CC3)(O)	108.8690	0.000	1	108.8690	0.000	1	108.8690	0.000	1	110.0013	2.869	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:4:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CH3)(CCO)	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CH3)(CCO){1|O<1>,1|O<2>,3|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(O)	111.8380	0.000	1	111.8380	0.000	1	110.0890	3.558	7	110.0013	2.869	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:4:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCO)	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCO){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CC3)(O)	108.7458	1.224	4	108.7458	1.499	4	110.0890	3.558	7	110.0013	2.869	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:4:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCO)	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCO){1|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(O)	111.9010	0.096	2	111.9010	0.009	2	110.0890	3.558	7	110.0013	2.869	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:4:1:	C[5]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5]C[6a]C[5])(C[5]O[5]C)(CH3)(CCO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[6a]C[5])(C[5]O[5]C)(CH3)(CCO){1|C<4>,2|C<3>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CH3)(O)	110.5200	0.000	1	110.5200	0.000	1	110.5200	0.000	1	110.0013	2.869	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:1:1:1:	4:4:3:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCC)	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(CHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(CHH)	113.8235	0.187	2	113.8235	0.035	2	113.8235	0.035	2	113.8235	0.035	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:2:1:1:	4:2:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(CHHO)(COO)	C(C[5]C[5]N[5]C)(OC)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CHHO)(COO){1|C<3>,1|C<4>,1|O<1>}	C(C[5]C[5]N[5]C)(OC)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	110.7643	0.375	3	110.7643	0.141	3	110.7643	0.141	3	110.7643	0.141	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:3:1:1:	4:2:1:	C[5,6]-3:N[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CC[6a]HH)(COO)	C(C[5]C[5,6]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CC[6a]HH)(COO){1|H<1>,1|O<1>,3|C<3>}	C(C[5]C[5,6]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,6]N[5]C)(OC)(O)	112.4850	0.000	1	112.4850	0.000	1	112.4850	0.000	1	110.2191	2.526	15	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:3:1:1:	4:2:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(COO)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(COO){1|H<1>,1|S<4>,2|C<3>}	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C(C[5]C[5,6a]C[5]C)(OC)(O)	111.2250	0.000	2	111.2250	0.000	2	111.2250	0.000	2	110.2191	2.526	15	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:3:1:1:	4:2:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(COO)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(COO){1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,6a]C[5]C)(OC)(O)	109.3160	0.000	1	109.3160	0.000	1	109.3160	0.000	1	110.2191	2.526	15	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:3:1:1:	4:2:1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(COO)	C(C[5]C[5,6a]N[5]C)(COO)(H)2	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(COO){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6a]N[5]C)(COO)(H)2	C(C[5]C[5,6a]N[5]C)(OC)(O)	108.3840	0.000	1	108.3840	0.000	1	110.7400	11.101	2	110.2191	2.526	15	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:3:1:1:	4:2:1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCHH)(COO)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(H)2	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCHH)(COO){1|H<1>,2|C<3>,2|O<1>}	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(H)2	C(C[5]C[5,6a]N[5]C)(OC)(O)	113.0960	0.000	1	113.0960	0.000	1	110.7400	11.101	2	110.2191	2.526	15	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:3:1:1:	4:2:1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]HH)(COO)	C(C[5]C[5,6a]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]HH)(COO){1|H<1>,1|O<2>,3|C<3>}	C(C[5]C[5,6a]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,6a]N[5]C)(OC)(O)	112.3970	0.000	1	112.3970	0.000	1	112.3970	0.000	1	110.2191	2.526	15	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:3:1:1:	4:2:1:	C[5]-3:C[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CCHH)(COO)	C(C[5]C[5]2C)(COO)(H)2	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	C(C[5]C[5]2C)(COO)(H)2	C(C[5]C[5]2C)(OC)(O)	110.5050	0.000	1	110.5050	0.000	1	110.5050	0.000	1	110.2191	2.526	15	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:3:1:1:	4:2:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]H)(N[5]C[5]O)(CCHH)(COO)	C(C[5]C[5]N[5]C)(COO)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]O)(CCHH)(COO){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]C)(COO)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	110.2300	0.000	1	110.2300	0.000	1	110.2300	0.000	1	110.2191	2.526	15	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:3:1:1:	4:2:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]C)(N[5]C[5]C)(CC[6a]HH)(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]C)(N[5]C[5]C)(CC[6a]HH)(COO){2|C<3>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	109.3970	0.000	1	109.3970	0.000	1	109.3970	0.000	1	110.2191	2.526	15	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:3:1:1:	4:2:1:	N[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CCHH)(COO)	C(C[5]N[5]2C)(COO)(H)2	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CCHH)(COO){5|C<3>}	C(C[5]N[5]2C)(COO)(H)2	C(C[5]N[5]2C)(OC)(O)	110.4590	0.000	1	110.4590	0.000	1	109.0052	0.719	5	110.2191	2.526	15	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:3:1:1:	4:2:1:	N[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(CCHH)(COO)	C(C[5]N[5]2C)(COO)(H)2	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(CCHH)(COO){3|C<3>}	C(C[5]N[5]2C)(COO)(H)2	C(C[5]N[5]2C)(OC)(O)	108.6418	0.280	4	108.6418	0.078	4	109.0052	0.719	5	110.2191	2.526	15	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:3:1:1:	4:3:3:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CCC)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,6a]C[5]C)(CHN)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,6a]C[5]C)(CHN)(COO)	110.7720	0.000	1	110.7720	0.000	1	110.7720	0.000	1	110.7720	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:3:1:1:	4:4:1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(CCO)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(CCO){1|C<4>,2|C<3>}	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,6a]C[5]C)(CH3)(O)	111.4710	0.000	1	111.4710	0.000	1	111.4710	0.000	1	111.4710	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:3:2:1:	4:2:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:C-2:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]CH)(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]CH)(COO){1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	110.4550	0.000	1	110.4550	0.000	1	110.4550	0.000	1	110.4550	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:3:3:1:	4:2:1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[5]-4:C-3:C-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCCH)(COO)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CCH)(H)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCCH)(COO){1|H<1>,2|C<3>,2|O<1>}	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CCH)(H)	C(C[5]C[5,6a]N[5]C)(OC)(O)	109.3195	0.180	2	109.3195	0.033	2	109.3195	0.033	2	110.0480	0.972	4	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:3:3:1:	4:2:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]HN)(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]HN)(COO){2|C<3>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	110.7765	0.872	2	110.7765	0.760	2	110.7765	0.760	2	110.0480	0.972	4	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:3:3:1:	4:3:3:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-4:C-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]CH)(CCC)	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[6]H)(H)	C(C[5]C[5,6a]2C)(CN[6]C)(COO)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]CH)(CCC){2|H<1>,4|C<3>}	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[6]H)(H)	C(C[5]C[5,6a]2C)(CN[6]C)(COO)	108.4620	0.000	1	108.4620	0.000	1	108.4620	0.000	1	108.4620	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:3:4:1:	4:2:1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[5]-4:C-3:C-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CCCH)(COO)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CH3)(H)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CCCH)(COO){1|H<1>,2|C<3>,2|O<1>}	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CH3)(H)	C(C[5]C[5,6a]N[5]C)(OC)(O)	111.4250	0.000	1	111.4250	0.000	1	111.4250	0.000	1	111.4250	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:4:1:1:	4:2:1:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(COO)	C(C[5]C[5,6a]2C)(CCHH)(H)2	C(C[5]C[5,6a]2C)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(COO){2|H<1>,4|C<3>}	C(C[5]C[5,6a]2C)(CCHH)(H)2	C(C[5]C[5,6a]2C)(OH)(O)	109.0720	1.088	2	109.0720	1.183	2	109.0720	1.183	2	109.0720	1.183	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:4:1:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]O)(CCHH)(CNO)	C(C[5]C[5]N[5]C)(CH3)(H)2	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]N[5]O)(N[5]C[5]O)(CCHH)(CNO){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]C)(CH3)(H)2	C(C[5]C[5]N[5]C)(NCH)(O)	109.7250	0.000	1	109.7250	0.000	1	109.7250	0.000	1	109.4005	0.211	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:4:1:1:	4:3:1:	N[5]-3:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHH)(CCH)	C(C[5]C[5]N[5]C)(CH3)(H)2	C(C[5]C[5]N[5]C)(CCC)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHH)(CCH){1|C<4>,1|O<1>,3|C<3>}	C(C[5]C[5]N[5]C)(CH3)(H)2	C(C[5]C[5]N[5]C)(CCC)(H)	109.0760	0.000	1	109.0760	0.000	1	109.0760	0.000	1	109.4005	0.211	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:4:2:1:	4:2:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHO)(COO)	C(C[5]C[5]N[5]C)(CCCH)(OC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHO)(COO){1|O<1>,2|C<4>}	C(C[5]C[5]N[5]C)(CCCH)(OC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	112.7575	3.034	2	112.7575	9.206	2	112.7575	9.206	2	112.7575	9.206	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:4:3:1:	4:3:3:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5]-4:C-4:N-3:H-1:	C[5]-4:C-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(CCC)	C(C[5]C[5,6a]C[5]C)(CCHH)(NOO)(H)	C(C[5]C[5,6a]C[5]C)(CHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]C)(CCHH)(NOO)(H)	C(C[5]C[5,6a]C[5]C)(CHH)(COO)	116.4130	0.000	1	116.4130	0.000	1	116.4130	0.000	1	116.4130	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:3:4:3:	4:4:4:1:	4:4:1:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(CCO)	C(C[5]C[5,6a]2C)(CH3)2(H)	C(C[5]C[5,6a]2C)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(CCO){2|H<1>,4|C<3>}	C(C[5]C[5,6a]2C)(CH3)2(H)	C(C[5]C[5,6a]2C)(CC3)(O)	109.7230	0.000	1	109.7230	0.000	1	109.7230	0.000	1	109.7230	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:2:3:	4:3:1:1:	4:2:1:	C[5,6a]-3:C-4:O[5]-2:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]HH)(O[5]C[5])(COO)	C(C[5]C[5,6a]O[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,6a]O[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]HH)(O[5]C[5])(COO){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6a]O[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,6a]O[5]C)(OC)(O)	113.5330	0.000	1	113.5330	0.000	1	113.5330	0.000	1	110.0725	5.570	6	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:2:3:	4:3:1:1:	4:2:1:	C[5]-3:C-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]C[5])(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]C[5])(COO){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	106.7960	0.000	1	106.7960	0.000	1	108.1460	3.645	2	110.0725	5.570	6	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:2:3:	4:3:1:1:	4:2:1:	C[5]-3:C-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]N[5])(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]N[5])(COO){2|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	109.4960	0.000	1	109.4960	0.000	1	108.1460	3.645	2	110.0725	5.570	6	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:2:3:	4:3:1:1:	4:2:1:	C[5]-3:C-4:O[5]-2:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]C)(CC[6a]HH)(O[5]C[5])(COO)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]C)(CC[6a]HH)(O[5]C[5])(COO){1|H<1>,2|C<3>}	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]O[5]C)(OC)(O)	108.4440	0.000	1	108.4440	0.000	1	110.2033	2.378	3	110.0725	5.570	6	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:2:3:	4:3:1:1:	4:2:1:	C[5]-3:C-4:O[5]-2:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5])(CC[6a]HH)(O[5]C[5])(COO)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(CC[6a]HH)(O[5]C[5])(COO){1|O<1>,1|O<2>,2|C<3>}	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]O[5]C)(OC)(O)	111.0830	0.335	2	111.0830	0.112	2	110.2033	2.378	3	110.0725	5.570	6	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:2:3:	4:3:3:1:	4:2:1:	C[5,6a]-3:C-4:O[5]-2:C-3:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]CH)(O[5]C[5])(COO)	C(C[5]C[5,6a]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C(C[5]C[5,6a]O[5]C)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]CH)(O[5]C[5])(COO){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6a]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C(C[5]C[5,6a]O[5]C)(OH)(O)	112.3960	0.000	1	112.3960	0.000	1	112.3960	0.000	1	112.3960	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:2:3:	4:3:4:1:	4:2:1:	C[5]-3:C-4:O[5]-2:C-3:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]O)(CC[6a]CH)(O[5]C[5])(COO)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]O)(CC[6a]CH)(O[5]C[5])(COO){1|C<4>,3|H<1>}	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(C[5]C[5]O[5]C)(OC)(O)	111.5407	1.699	3	111.5407	2.888	3	111.5407	2.888	3	111.5407	2.888	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:3:4:	4:1:1:1:	4:3:1:	C[5,6a]-3:C[5]-4:C-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]O)(CH3)	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(O)	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(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(O)	110.2050	0.000	1	110.2050	0.000	1	110.2050	0.000	1	110.2050	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:3:4:	4:1:1:1:	4:3:3:	N[5]-3:C[5]-4:C-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[6a]-3:C-3:	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(CC[6a]C)(CH3)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CHH)	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]N[5]C)(H)3	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CHH)	113.5810	0.000	1	113.5810	0.000	1	113.5810	0.000	1	113.5810	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	C[5,5a]-3:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]HH)(CH3)(COO)	C(C[5]C[5,5a]C[5]C)(H)3	C(C[5]C[5,5a]C[5]C)(OC)(O)	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(C[5]C[5,5a]C[5]C)(H)3	C(C[5]C[5,5a]C[5]C)(OC)(O)	109.3170	0.000	1	109.3170	0.000	1	109.3170	0.000	1	110.7432	4.645	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	C[5,6a]-3:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3)(COO)	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(OC)(O)	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(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(OC)(O)	109.2335	2.078	2	109.2335	4.319	2	109.2335	4.319	2	110.7432	4.645	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	N[5,5]-3:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CH3)(COO)	C(C[5]N[5,5]C[5]C)(H)3	C(C[5]N[5,5]C[5]C)(OC)(O)	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(C[5]N[5,5]C[5]C)(H)3	C(C[5]N[5,5]C[5]C)(OC)(O)	111.0380	1.185	2	111.0380	1.404	2	111.0380	1.404	2	110.7432	4.645	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	N[5,6]-3:C[5]-4:C-4:C-3:	C[5]-4:F-1:F-1:F-1:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CF3)(COO)	C(C[5]N[5,6]C[5]C)(F)3	C(C[5]N[5,6]C[5]C)(OC)(O)	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(C[5]N[5,6]C[5]C)(F)3	C(C[5]N[5,6]C[5]C)(OC)(O)	113.1365	0.320	4	113.1365	0.103	4	113.1365	0.103	4	110.7432	4.645	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	N[5]-3:C[5]-4:C-4:C-3:	C[5]-4:F-1:F-1:F-1:	C[5]-4:O-2:O-1:	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]HH)(CF3)(COO)	C(C[5]C[5]N[5]C)(F)3	C(C[5]C[5]N[5]C)(OC)(O)	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(C[5]C[5]N[5]C)(F)3	C(C[5]C[5]N[5]C)(OC)(O)	107.6880	0.000	2	107.6880	0.000	2	108.5043	1.999	3	110.7432	4.645	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	N[5]-3:C[5]-4:C-4:C-3:	C[5]-4:F-1:F-1:F-1:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CF3)(COO)	C(C[5]C[5]N[5]C)(F)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CF3)(COO){2|H<1>,3|C<3>}	C(C[5]C[5]N[5]C)(F)3	C(C[5]C[5]N[5]C)(OC)(O)	110.1370	0.000	1	110.1370	0.000	1	108.5043	1.999	3	110.7432	4.645	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:4:3:	4:1:1:1:	4:2:1:	N[5]-3:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CH3)(COO){3|C<3>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	111.7420	0.000	1	111.7420	0.000	1	111.7420	0.000	1	110.7432	4.645	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[5,6a]-3:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(CH3)(CCH)	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CHH)(H)	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(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CHH)(H)	112.2650	0.000	1	112.2650	0.000	1	112.2650	0.000	1	112.2650	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:4:3:	4:1:1:1:	4:4:3:	C[5,6a]-3:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(CH3)(CCC)	C(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(CHH)	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(C[5]C[5,6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(CHH)	110.1490	0.000	1	110.1490	0.000	1	110.1490	0.000	1	110.1490	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:4:3:	4:3:1:1:	4:2:1:	N[5,5]-3:C[5]-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCHH)(COO)	C(C[5]N[5,5]C[5]C)(COO)(H)2	C(C[5]N[5,5]C[5]C)(OC)(O)	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(C[5]N[5,5]C[5]C)(COO)(H)2	C(C[5]N[5,5]C[5]C)(OC)(O)	109.0310	0.000	1	109.0310	0.000	1	109.0310	0.000	1	110.3340	3.396	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:4:3:	4:3:1:1:	4:2:1:	N[5]-3:C[5]-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](N[5]C[5]O[5])(C[5]C[5]HH)(CCHH)(COO)	C(C[5]C[5]N[5]C)(COO)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	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(C[5]C[5]N[5]C)(COO)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	111.6370	0.000	1	111.6370	0.000	1	111.6370	0.000	1	110.3340	3.396	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:4:3:	4:3:1:1:	4:3:1:	N[5]-3:C[5]-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(CNO)	C(C[5]C[5]N[5]C)(CCH)(H)2	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(CNO){2|C<3>,4|H<1>}	C(C[5]C[5]N[5]C)(CCH)(H)2	C(C[5]C[5]N[5]C)(NCH)(O)	109.5850	0.000	1	109.5850	0.000	1	109.5850	0.000	1	109.5850	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:4:3:	4:4:1:1:	4:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(CHO)	C(C[5]C[5,6a]C[5,6]C)(CN[5]HH)(H)2	C(C[5]C[5,6a]C[5,6]C)(H)(O)	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(C[5]C[5,6a]C[5,6]C)(CN[5]HH)(H)2	C(C[5]C[5,6a]C[5,6]C)(H)(O)	109.5900	0.000	1	109.5900	0.000	1	109.5900	0.000	1	109.5900	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[5,6]-3:C[5]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]CH)(CCHH)(COO)	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5]C)(OC)(O)	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[5,6]C[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5]C)(OC)(O)	111.7080	0.000	1	111.7080	0.000	1	111.7080	0.000	1	110.2733	2.744	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[5,6a]-3:C[5,6]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(COO)	C(C[5]C[5,6a]C[5,6]C)(CN[5]HH)(H)2	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	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(C[5]C[5,6a]C[5,6]C)(CN[5]HH)(H)2	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	110.2082	2.214	4	110.2082	4.901	4	109.8458	4.333	5	110.2733	2.744	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[5,6a]-3:C[5,6]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(COO)	C(C[5]C[5,6a]C[5,6]C)(CN[5]HH)(H)2	C(C[5]C[5,6a]C[5,6]C)(OH)(O)	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(C[5]C[5,6a]C[5,6]C)(CN[5]HH)(H)2	C(C[5]C[5,6a]C[5,6]C)(OH)(O)	108.3960	0.000	1	108.3960	0.000	1	109.8458	4.333	5	110.2733	2.744	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[5,6a]-3:C[5]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(COO)	C(C[5]C[5,6a]C[5]C)(CCHH)(H)2	C(C[5]C[5,6a]C[5]C)(OC)(O)	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[5,6a]C[5]C)(CCHH)(H)2	C(C[5]C[5,6a]C[5]C)(OC)(O)	109.5160	0.000	1	109.5160	0.000	1	109.5160	0.000	1	110.2733	2.744	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	3:4:4:3:	4:4:1:1:	4:2:1:	N[5,5]-3:C[5]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)(COO)	C(C[5]N[5,5]C[5]C)(CN[5]CH)(H)2	C(C[5]N[5,5]C[5]C)(OC)(O)	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(C[5]N[5,5]C[5]C)(CN[5]CH)(H)2	C(C[5]N[5,5]C[5]C)(OC)(O)	111.0035	0.078	2	111.0035	0.006	2	111.0035	0.006	2	110.2733	2.744	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:3:4:	4:1:1:1:	3:4:1:	C[5]-4:N[5]-2:C-3:C-4:	C[5]-4:H-1:H-1:H-1:	N[5]-3:C[5]-4:O-1:	C[5](C[5]C[6a]O[5]H)(N[5]C[5])(CN[5]O)(CH3)	C(C[5]C[5]N[5]C)(H)3	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]C)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5])(CN[5]O)(CH3){1|O<1>,2|C<3>}	C(C[5]C[5]N[5]C)(H)3	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]C)(O)	107.7580	0.000	1	107.7580	0.000	1	107.7580	0.000	1	107.7580	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:3:4:	4:1:1:1:	4:3:1:	C[5]-4:O[5]-2:C-3:C-4:	C[5]-4:F-1:F-1:F-1:	C[5]-4:C[6a]-3:O-1:	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(CF3)	C(C[5]C[5]O[5]C)(F)3	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)	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(C[5]C[5]O[5]C)(F)3	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)	109.3610	0.000	1	109.3610	0.000	1	109.3610	0.000	1	109.3610	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:3:4:	4:2:1:1:	3:4:1:	C[5]-4:O[5]-2:C-3:C-4:	C[5]-4:O-2:H-1:H-1:	N[5]-3:C[5]-4:O-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CN[5]O)(CHHO)	C(C[5]C[5]O[5]C)(OH)(H)2	C(N[5]C[5,5,6]S[5])(C[5]C[5]O[5]C)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CN[5]O)(CHHO){1|C<4>,3|H<1>}	C(C[5]C[5]O[5]C)(OH)(H)2	C(N[5]C[5,5,6]S[5])(C[5]C[5]O[5]C)(O)	105.8690	0.000	1	105.8690	0.000	1	105.8690	0.000	1	105.8690	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:3:4:	4:4:1:1:	4:3:1:	C[5]-4:O[5]-2:C-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]C[5]HH)(O[5]O[5])(CN[5]O)(CCHH)	C(C[5]C[5]O[5]C)(CH3)(H)2	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(O[5]O[5])(CN[5]O)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]O[5]C)(CH3)(H)2	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	109.9470	0.000	1	109.9470	0.000	1	109.9470	0.000	1	109.9470	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:3:4:	4:4:1:1:	4:4:1:	C[5]-4:O[5]-2:C-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:O-1:	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CC[5]O)(CCHH)	C(C[5]C[5]O[5]C)(CCHH)(H)2	C(C[5]C[5]O[5]C)2(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CC[5]O)(CCHH){3|C<3>}	C(C[5]C[5]O[5]C)(CCHH)(H)2	C(C[5]C[5]O[5]C)2(O)	110.9280	2.534	2	110.9280	6.423	2	110.9280	6.423	2	110.9280	6.423	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:1:1:	C[5,5,6]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:H-1:	C[5](C[5,5,6]C[5,6]2O[5])(O[5]C[5])(CH3)(CHH)	C(C[5]C[5,5,6]O[5]C)(H)3	C(C[5]C[5,5,6]O[5]C)(H)2	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(C[5]C[5,5,6]O[5]C)(H)3	C(C[5]C[5,5,6]O[5]C)(H)2	110.3550	0.000	1	110.3550	0.000	1	110.3550	0.000	1	110.3550	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:2:1:	C[5,5]-4:N[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(CH3)(COO)	C(C[5]C[5,5]N[5]C)(H)3	C(C[5]C[5,5]N[5]C)(OC)(O)	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(C[5]C[5,5]N[5]C)(H)3	C(C[5]C[5,5]N[5]C)(OC)(O)	110.7140	0.000	1	110.7140	0.000	1	110.7140	0.000	1	109.2295	5.526	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:2:1:	C[5,5]-4:O[5]-2:C-4:C-3:	C[5]-4:F-1:F-1:F-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CF3)(COO)	C(C[5]C[5,5]O[5]C)(F)3	C(C[5]C[5,5]O[5]C)(OC)(O)	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(C[5]C[5,5]O[5]C)(F)3	C(C[5]C[5,5]O[5]C)(OC)(O)	109.7070	0.000	1	109.7070	0.000	1	109.7070	0.000	1	109.2295	5.526	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:2:1:	C[5,6]-4:N[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[6,6a]C[6]O[5])(N[5]C[5])(CH3)(COO)	C(C[5]C[5,6]N[5]C)(H)3	C(C[5]C[5,6]N[5]C)(OC)(O)	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(C[5]C[5,6]N[5]C)(H)3	C(C[5]C[5,6]N[5]C)(OC)(O)	107.0592	0.795	5	107.0592	0.632	5	107.0592	0.632	5	109.2295	5.526	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:2:1:	C[5,6]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CH3)(COO)	C(C[5]C[5,6]O[5]C)(H)3	C(C[5]C[5,6]O[5]C)(OC)(O)	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(C[5]C[5,6]O[5]C)(H)3	C(C[5]C[5,6]O[5]C)(OC)(O)	105.5950	0.000	1	105.5950	0.000	1	109.5347	12.881	3	109.2295	5.526	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:2:1:	C[5,6]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)(COO)	C(C[5]C[5,6]O[5]C)(H)3	C(C[5]C[5,6]O[5]C)(OC)(O)	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(C[5]C[5,6]O[5]C)(H)3	C(C[5]C[5,6]O[5]C)(OC)(O)	112.6180	0.000	1	112.6180	0.000	1	109.5347	12.881	3	109.2295	5.526	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:2:1:	C[5,6]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6])(CH3)(COO)	C(C[5]C[5,6]O[5]C)(H)3	C(C[5]C[5,6]O[5]C)(OC)(O)	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(C[5]C[5,6]O[5]C)(H)3	C(C[5]C[5,6]O[5]C)(OC)(O)	110.3910	0.000	1	110.3910	0.000	1	109.5347	12.881	3	109.2295	5.526	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5])(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5])(CH3)(COO){1|H<1>,2|C<3>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	106.7570	0.000	1	106.7570	0.000	1	108.6545	7.201	2	109.2295	5.526	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5])(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CH3)(COO){1|C<2>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	110.5520	0.000	1	110.5520	0.000	1	108.6545	7.201	2	109.2295	5.526	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:2:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(COO)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(OH)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(COO){2|C<4>,2|H<1>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(OH)(O)	111.5540	0.000	1	111.5540	0.000	1	110.7955	2.668	4	109.2295	5.526	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:2:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CH3)(COO)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CH3)(COO){1|H<1>,3|C<3>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(OC)(O)	112.5440	0.000	1	112.5440	0.000	1	110.7955	2.668	4	109.2295	5.526	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:2:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]N[5]HH)(O[5]S[5])(CH3)(COO)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]N[5]HH)(O[5]S[5])(CH3)(COO){1|C<3>,2|O<1>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(OC)(O)	108.7580	0.000	1	108.7580	0.000	1	110.7955	2.668	4	109.2295	5.526	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:2:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(COO)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(COO){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(OC)(O)	110.3260	0.000	1	110.3260	0.000	1	110.7955	2.668	4	109.2295	5.526	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:2:1:	P[5]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](P[5]C[5]OO)(O[5]C[5])(CH3)(COO)	C(C[5]O[5]P[5]C)(H)3	C(C[5]O[5]P[5]C)(OH)(O)	C[5](P[5]C[5]OO)(O[5]C[5])(CH3)(COO){1|C<4>,1|O<1>,1|O<2>}	C(C[5]O[5]P[5]C)(H)3	C(C[5]O[5]P[5]C)(OH)(O)	112.0900	0.000	1	112.0900	0.000	1	112.0900	0.000	1	109.2295	5.526	17	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:3:1:	C[5,5]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:O-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(O[5]N[5])(CH3)(CCO)	C(C[5]C[5,5]O[5]C)(H)3	C(C[5]C[5,5]O[5]C)(COO)(O)	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(C[5]C[5,5]O[5]C)(H)3	C(C[5]C[5,5]O[5]C)(COO)(O)	109.1560	0.000	1	109.1560	0.000	1	109.1560	0.000	1	110.7486	3.711	10	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:3:1:	C[5]-4:N[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5])(CH3)(CCH)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(CHH)(H)	C[5](C[5]C[5]HH)(N[5]C[5])(CH3)(CCH){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(CHH)(H)	109.5740	0.000	1	109.5740	0.000	1	109.5740	0.000	1	110.7486	3.711	10	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:3:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CC)(O[5]C[5])(CH3)(CCH)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CC[6a]H)(H)	C[5](C[5]C[5]CC)(O[5]C[5])(CH3)(CCH){1|C<4>,3|H<1>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CC[6a]H)(H)	108.5370	0.000	1	108.5370	0.000	1	111.0534	5.999	5	110.7486	3.711	10	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:3:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(CCH)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CC[6]H)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(CCH){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CC[6]H)(H)	110.0010	0.000	1	110.0010	0.000	1	111.0534	5.999	5	110.7486	3.711	10	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:3:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(CCH)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CC[6a]H)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(CCH){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CC[6a]H)(H)	110.2140	0.000	1	110.2140	0.000	1	111.0534	5.999	5	110.7486	3.711	10	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:3:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(CCH)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CCH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(CCH){1|O<1>,2|H<1>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CCH)(H)	111.5060	0.000	1	111.5060	0.000	1	111.0534	5.999	5	110.7486	3.711	10	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:3:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CH3)(CCH)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CC[6a]H)(H)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CH3)(CCH){1|C<4>,3|C<3>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CC[6a]H)(H)	115.0090	0.000	1	115.0090	0.000	1	111.0534	5.999	5	110.7486	3.711	10	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:3:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(CNO)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(NCH)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(CNO){1|O<2>,3|H<1>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(NCH)(O)	109.9510	0.000	1	109.9510	0.000	1	111.3970	4.182	2	110.7486	3.711	10	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:3:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]N[5]HH)(O[5]S[5])(CH3)(CNO)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(NCO)(O)	C[5](C[5]N[5]HH)(O[5]S[5])(CH3)(CNO){1|C<3>,2|O<1>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(NCO)(O)	112.8430	0.000	1	112.8430	0.000	1	111.3970	4.182	2	110.7486	3.711	10	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:3:1:	C[5]-4:S[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CH3)(CNO)	C(C[5]C[5]S[5]C)(H)3	C(C[5]C[5]S[5]C)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CH3)(CNO){1|S<1>,3|C<3>}	C(C[5]C[5]S[5]C)(H)3	C(C[5]C[5]S[5]C)(NC[6a]H)(O)	110.6950	0.000	1	110.6950	0.000	1	110.6950	0.000	1	110.7486	3.711	10	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:3:4:	N[5]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-3:C-4:	C[5](N[5]C[5,6a]CdH)(O[5]C[5,6a])(CH3)(CCN)	C(C[5]N[5]O[5]C)(H)3	C(C[5]N[5]O[5]C)(NC[6a]Cd)(CH3)	C[5](N[5]C[5,6a]CdH)(O[5]C[5,6a])(CH3)(CCN){2|C<3>}	C(C[5]N[5]O[5]C)(H)3	C(C[5]N[5]O[5]C)(NC[6a]Cd)(CH3)	111.2720	0.000	1	111.2720	0.000	1	111.2720	0.000	1	111.2720	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:1:1:1:	4:4:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5]C[6a]O[5]H)(O[5]P[5])(CH3)(CCO)	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]C[6a]O[5]H)(O[5]P[5])(CH3)(CCO){2|C<3>,3|O<2>}	C(C[5]C[5]O[5]C)(H)3	C(C[5]C[5]O[5]C)(CH3)(O)	113.0150	0.000	1	113.0150	0.000	1	113.0150	0.000	1	113.0150	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:2:1:1:	4:2:1:	C[5,5]-4:N[5]-2:C-4:C-3:	C[5]-4:S-2:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(CHHS)(COO)	C(C[5]C[5,5]N[5]C)(SC)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	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(C[5]C[5,5]N[5]C)(SC)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	109.7600	0.000	1	109.7600	0.000	1	109.7600	0.000	1	109.7600	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:2:2:1:	4:2:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C-2:O-2:H-1:	C[5]-4:N-2:O-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(CNO)	C(C[5]C[5]O[5]C)(CC)(OC)(H)	C(C[5]C[5]O[5]C)(NH)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(CNO){2|C<4>}	C(C[5]C[5]O[5]C)(CC)(OC)(H)	C(C[5]C[5]O[5]C)(NH)(O)	107.0040	0.000	1	107.0040	0.000	1	107.0040	0.000	1	107.0040	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:3:1:1:	4:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(COO)	C(C[5]C[5]O[5]C)(COO)(H)2	C(C[5]C[5]O[5]C)(O)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(COO){1|O<1>,2|H<1>}	C(C[5]C[5]O[5]C)(COO)(H)2	C(C[5]C[5]O[5]C)(O)2	113.1170	0.000	1	113.1170	0.000	1	113.1170	0.000	1	113.1170	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:3:1:1:	4:2:1:	C[5]-4:N[5]-2:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]S[5]HH)(N[5]C[5])(CCHH)(COO)	C(C[5]C[5]N[5]C)(CCH)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]S[5]HH)(N[5]C[5])(CCHH)(COO){1|C<3>}	C(C[5]C[5]N[5]C)(CCH)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	110.1800	0.000	1	110.1800	0.000	1	110.1800	0.000	1	112.3615	2.201	4	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:3:1:1:	4:2:1:	C[5]-4:N[5]-2:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]N[5])(CHHN)(COO)	C(C[5]C[5]N[5]C)(NC[6a]C)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(CHHN)(COO){2|H<1>}	C(C[5]C[5]N[5]C)(NC[6a]C)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	113.2110	0.000	1	113.2110	0.000	1	113.2110	0.000	1	112.3615	2.201	4	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:3:1:1:	4:2:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(COO)	C(C[5]C[5]O[5]C)(COO)(H)2	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(COO){1|O<1>,2|H<1>}	C(C[5]C[5]O[5]C)(COO)(H)2	C(C[5]C[5]O[5]C)(OC)(O)	113.0275	0.484	2	113.0275	0.235	2	113.0275	0.235	2	112.3615	2.201	4	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:3:1:1:	4:3:1:	C[5,6]-4:O[5]-2:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]Cr)(O[5]Si[5])(CCHH)(CCH)	C(C[5]C[5,6]O[5]C)(CCH)(H)2	C(C[5]C[5,6]O[5]C)(CC[6a]H)(H)	C[5](C[5,6]C[5,6]C[6]Cr)(O[5]Si[5])(CCHH)(CCH){1|H<1>,4|C<4>}	C(C[5]C[5,6]O[5]C)(CCH)(H)2	C(C[5]C[5,6]O[5]C)(CC[6a]H)(H)	110.2290	0.000	1	110.2290	0.000	1	110.2290	0.000	1	110.2290	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:3:1:1:	4:4:1:	C[5,5]-4:O[5]-2:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5,5]C[5,5]N[5]H)(O[5]C[5])(CHHN)(CCO)	C(C[5]C[5,5]O[5]C)(NCS)(H)2	C(C[5]C[5,5]O[5]C)(CH3)(O)	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(C[5]C[5,5]O[5]C)(NCS)(H)2	C(C[5]C[5,5]O[5]C)(CH3)(O)	108.5040	0.000	1	108.5040	0.000	1	108.5040	0.000	1	108.5040	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:4:1:1:	4:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:H-1:O-1:	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CCHH)(CHO)	C(C[5]C[5]O[5]C)(CCHH)(H)2	C(C[5]C[5]O[5]C)(H)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CCHH)(CHO){1|O<1>,3|C<3>}	C(C[5]C[5]O[5]C)(CCHH)(H)2	C(C[5]C[5]O[5]C)(H)(O)	112.1340	0.000	1	112.1340	0.000	1	112.1340	0.000	1	114.3340	9.680	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:4:1:1:	4:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(COO)	C(C[5]C[5]O[5]C)(CCHN)(H)2	C(C[5]C[5]O[5]C)(O)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(COO){1|O<1>,2|H<1>}	C(C[5]C[5]O[5]C)(CCHN)(H)2	C(C[5]C[5]O[5]C)(O)2	116.5340	0.000	1	116.5340	0.000	1	116.5340	0.000	1	114.3340	9.680	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:4:1:1:	4:2:1:	C[5,6]-4:N[5]-2:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[6,6a]C[6]O[5])(N[5]C[5])(CCHH)(COO)	C(C[5]C[5,6]N[5]C)(CCCH)(H)2	C(C[5]C[5,6]N[5]C)(OC)(O)	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(C[5]C[5,6]N[5]C)(CCCH)(H)2	C(C[5]C[5,6]N[5]C)(OC)(O)	108.9000	0.000	1	108.9000	0.000	1	108.9000	0.000	1	111.5747	5.365	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:4:1:1:	4:2:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C-4:Cl-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5a]C[5]H)(O[5]C[5])(CClCH)(COO)	C(C[5]C[5]O[5]C)(CC[6a]HH)(Cl)(H)	C(C[5]C[5]O[5]C)(OC)(O)	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(C[5]C[5]O[5]C)(CC[6a]HH)(Cl)(H)	C(C[5]C[5]O[5]C)(OC)(O)	112.9110	0.000	1	112.9110	0.000	1	112.9110	0.000	1	111.5747	5.365	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:4:1:1:	4:2:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(COO)	C(C[5]C[5]O[5]C)(CCHH)(H)2	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(COO){1|O<1>,1|O<2>,2|H<1>}	C(C[5]C[5]O[5]C)(CCHH)(H)2	C(C[5]C[5]O[5]C)(OC)(O)	112.9130	0.000	1	112.9130	0.000	1	112.9130	0.000	1	111.5747	5.365	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:4:1:1:	4:3:1:	C[5,6]-4:O[5]-2:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CCH)	C(C[5]C[5,6]O[5]C)(CH3)(H)2	C(C[5]C[5,6]O[5]C)(CHH)(H)	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(C[5]C[5,6]O[5]C)(CH3)(H)2	C(C[5]C[5,6]O[5]C)(CHH)(H)	108.1790	0.000	1	108.1790	0.000	1	108.1790	0.000	1	109.9650	6.380	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:4:1:1:	4:3:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)(CCH)	C(C[5]C[5]O[5]C)(CH3)(H)2	C(C[5]C[5]O[5]C)(CHH)(H)	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)(CCH){1|C<3>,1|C<4>}	C(C[5]C[5]O[5]C)(CH3)(H)2	C(C[5]C[5]O[5]C)(CHH)(H)	111.7510	0.000	1	111.7510	0.000	1	111.7510	0.000	1	109.9650	6.380	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:4:2:1:	4:3:1:	C[5,6]-4:O[5]-2:C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6]C[5a,6]C[5,6]H)(O[5]C[5,6])(CCHO)(CCH)	C(C[5]C[5,6]O[5]C)(CH3)(OH)(H)	C(C[5]C[5,6]O[5]C)(CC[5a]H)(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(C[5]C[5,6]O[5]C)(CH3)(OH)(H)	C(C[5]C[5,6]O[5]C)(CC[5a]H)(H)	111.0330	0.000	1	111.0330	0.000	1	111.0330	0.000	1	111.0330	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:4:4:1:	4:2:1:	C[5]-4:N[5]-2:C-4:C-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5]CH)(COO)	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CCHH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5]CH)(COO){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CCHH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	108.9260	0.000	1	108.9260	0.000	1	109.4090	2.671	5	109.4090	2.671	5	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:4:4:1:	4:2:1:	C[5]-4:N[5]-2:C-4:C-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5]CH)(COO)	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CHHN)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5]CH)(COO){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CHHN)(H)	C(C[5]C[5]N[5]C)(OC)(O)	108.3375	0.862	2	108.3375	0.743	2	109.4090	2.671	5	109.4090	2.671	5	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:2:4:3:	4:4:4:1:	4:2:1:	C[5]-4:N[5]-2:C-4:C-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]S[5]HH)(N[5]C[5])(CC[5]CH)(COO)	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CHHN)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]S[5]HH)(N[5]C[5])(CC[5]CH)(COO){1|C<3>}	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CHHN)(H)	C(C[5]C[5]N[5]C)(OC)(O)	110.7220	1.991	2	110.7220	3.965	2	109.4090	2.671	5	109.4090	2.671	5	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:3:4:	4:1:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]O)(CC[5]H)(CH3)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(C[5]C[5]2)(H)	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]2C)(H)3	C(C[5]C[5]2C)(C[5]C[5]2)(H)	108.0590	0.247	3	108.0590	0.061	3	108.2086	0.580	7	108.8606	2.663	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:3:4:	4:1:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]H)(CH3)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]H)(CH3){1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(C[5]C[5]2)(H)	108.1050	0.000	1	108.1050	0.000	1	108.2086	0.580	7	108.8606	2.663	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:3:4:	4:1:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]HO)(C[5]C[5]C)(CC[5]H)(CH3)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(C[5]C[5]2)(H)	C[5](C[5]C[5]HO)(C[5]C[5]C)(CC[5]H)(CH3){1|C<4>,1|O<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(C[5]C[5]2)(H)	109.0650	0.683	2	108.3927	1.589	3	108.2086	0.580	7	108.8606	2.663	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:3:4:	4:1:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]HO)(C[5]C[5]C)(CC[5]H)(CH3)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(C[5]C[5]2)(H)	C[5](C[5]C[5]HO)(C[5]C[5]C)(CC[5]H)(CH3){1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(C[5]C[5]2)(H)	107.0480	0.000	1	108.3927	1.589	3	108.2086	0.580	7	108.8606	2.663	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:3:4:	4:1:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]O)(CH3)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(C[5]C[5]2)(O)	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]2C)(H)3	C(C[5]C[5]2C)(C[5]C[5]2)(O)	112.6310	0.000	1	112.6310	0.000	1	112.6310	0.000	1	108.8606	2.663	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:3:4:	4:1:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[6]-3:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]O)(CH3)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(C[6]C[6]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]O)(CH3){1|O<2>,2|H<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(C[6]C[6]2)(O)	109.6540	0.000	1	109.6540	0.000	1	109.6540	0.000	1	108.8606	2.663	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:3:4:	4:4:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:	C[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]O)(CCHH)	C(C[5]C[5]2C)(CCHH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]O)(CCHH){1|S<4>,2|H<1>}	C(C[5]C[5]2C)(CCHH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	114.1640	0.000	1	114.1640	0.000	1	114.1640	0.000	1	114.1640	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:3:4:	4:4:1:1:	4:3:1:	C[5]-4:N[5]-3:C-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[6a]-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CC[6a]O)(CCHH)	C(C[5]C[5]N[5]C)(CCHH)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CC[6a]O)(CCHH){5|C<3>}	C(C[5]C[5]N[5]C)(CCHH)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(O)	113.8061	1.013	7	113.8061	1.027	7	113.8061	1.027	7	113.8061	1.027	7	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:3:4:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]2H)(COO)	C(C[6a]C[6a]2)2(C[5]C[5]2C)(H)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]2H)(COO){4|H<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2C)(H)	C(C[5]C[5]2C)(OC)(O)	109.7080	0.000	1	109.7080	0.000	1	109.7080	0.000	1	109.7080	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:4:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]HH)(COO)	C(C[5a]C[5a]N[5a])(C[5]C[5]2C)(H)2	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]HH)(COO){1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]2C)(H)2	C(C[5]C[5]2C)(OC)(O)	109.0670	0.000	1	109.0670	0.000	1	109.0670	0.000	1	109.3143	6.719	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:4:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C(C[5]C[5]2C)(OC)(O)	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(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C(C[5]C[5]2C)(OC)(O)	114.5140	0.000	1	114.5140	0.000	1	108.7788	16.812	4	109.3143	6.719	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:4:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HO)(C[5]N[5]O)(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CC[6a]HH)(COO){3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C(C[5]C[5]2C)(OC)(O)	108.9610	0.000	1	108.9610	0.000	1	108.7788	16.812	4	109.3143	6.719	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:4:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C(C[5]C[5]2C)(OC)(O)	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(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C(C[5]C[5]2C)(OC)(O)	105.8200	0.000	2	105.8200	0.000	2	108.7788	16.812	4	109.3143	6.719	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:4:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(CC[5a]HH)(COO)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]C)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	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(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]C)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	110.5190	0.000	1	110.5190	0.000	1	109.9117	0.228	4	109.3143	6.719	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:4:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[5a]HH)(COO)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]C)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	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(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]C)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	109.7093	0.310	3	109.7093	0.096	3	109.9117	0.228	4	109.3143	6.719	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:4:2:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C-2:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CN)(H)	C(C[5]C[5]2C)(OC)(O)	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(C[6a]C[6a]2)(C[5]C[5]2C)(CN)(H)	C(C[5]C[5]2C)(OC)(O)	107.3730	0.000	1	107.3730	0.000	1	108.3980	2.101	2	108.3980	2.101	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:4:2:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C-2:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CC)(H)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(CC)(H)	C(C[5]C[5]2C)(OC)(O)	109.4230	0.000	1	109.4230	0.000	1	108.3980	2.101	2	108.3980	2.101	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:4:3:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCC)(H)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(COO){2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCC)(H)	C(C[5]C[5]2C)(OC)(O)	109.4620	0.000	1	109.4620	0.000	1	109.4620	0.000	1	108.5497	2.389	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:4:3:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(COO){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C(C[5]C[5]2C)(OC)(O)	108.0935	1.879	2	108.0935	3.530	2	108.0935	3.530	2	108.5497	2.389	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:4:3:1:	4:4:1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C-4:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CCO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CCO){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C(C[5]C[5]2C)(CH3)(O)	108.5100	0.000	1	108.5100	0.000	1	110.0425	4.697	2	110.0425	4.697	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:4:3:1:	4:4:1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C-4:O-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HN)(CCO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HN)(CCO){2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C(C[5]C[5]2C)(CH3)(O)	111.5750	0.000	1	111.5750	0.000	1	110.0425	4.697	2	110.0425	4.697	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:4:4:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5a]-3:C[5]-4:C-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[5a]CH)(COO)	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	C(C[5]C[5]2C)(OC)(O)	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(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	C(C[5]C[5]2C)(OC)(O)	111.8280	0.000	1	111.8280	0.000	1	110.5760	3.135	2	109.4799	3.255	16	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:4:4:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5a]-3:C[5]-4:C-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5a]CH)(COO)	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5a]CH)(COO){1|C<4>,2|H<1>}	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	C(C[5]C[5]2C)(OC)(O)	109.3240	0.000	1	109.3240	0.000	1	110.5760	3.135	2	109.4799	3.255	16	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:4:4:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCHN)(H)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCHN)(H)	C(C[5]C[5]2C)(OC)(O)	106.5870	0.000	1	106.5870	0.000	1	109.3233	3.303	14	109.4799	3.255	16	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:4:4:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C(C[5]C[5]2C)(OC)(O)	109.4922	1.774	12	109.4922	3.146	12	109.3233	3.303	14	109.4799	3.255	16	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:4:4:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(COO){2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C(C[5]C[5]2C)(OC)(O)	110.0330	0.000	1	110.0330	0.000	1	109.3233	3.303	14	109.4799	3.255	16	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	3:4:4:1:	4:4:1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(CCO){2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C(C[5]C[5]2C)(CH3)(O)	110.9080	0.000	1	110.9080	0.000	1	110.9080	0.000	1	110.9080	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:H-1:	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(C[5]C[5]N[5]C)(H)2	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	C(C[5]C[5]N[5]C)(H)2	109.7080	0.395	2	110.6666	0.839	5	110.6666	0.839	5	110.9700	0.832	7	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:H-1:	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(C[5]C[5]N[5]C)(H)2	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	C(C[5]C[5]N[5]C)(H)2	111.1650	0.000	1	110.6666	0.839	5	110.6666	0.839	5	110.9700	0.832	7	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:H-1:	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(C[5]C[5]N[5]C)(H)2	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	C(C[5]C[5]N[5]C)(H)2	111.1430	0.000	1	110.6666	0.839	5	110.6666	0.839	5	110.9700	0.832	7	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:H-1:	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(C[5]C[5]N[5]C)(H)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	C(C[5]C[5]N[5]C)(H)2	111.6090	0.000	1	110.6666	0.839	5	110.6666	0.839	5	110.9700	0.832	7	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:O-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CH3)(CHO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(H)(O)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CH3)(CHO){1|C<4>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(H)(O)	111.7285	0.163	2	111.7285	0.027	2	111.7285	0.027	2	110.9700	0.832	7	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[3,5]-4:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]H)(CH3)(COO)	C(C[5]C[3,5]C[5]C)(H)3	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]H)(CH3)(COO){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[3,5]C[5]C)(H)3	C(C[5]C[3,5]C[5]C)(OC)(O)	109.1310	0.000	1	109.1310	0.000	1	109.1310	0.000	1	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[3,5]-4:N[5]-3:C-4:C-3:	C[5]-4:F-1:F-1:F-1:	C[5]-4:O-2:O-1:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(CF3)(COO)	C(C[5]C[3,5]N[5]C)(F)3	C(C[5]C[3,5]N[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(CF3)(COO){1|C<3>,4|H<1>}	C(C[5]C[3,5]N[5]C)(F)3	C(C[5]C[3,5]N[5]C)(OC)(O)	109.0600	0.000	1	109.0600	0.000	1	109.0600	0.000	1	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[3,5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[5]H)(CH3)(COO)	C(C[5]C[3,5]N[5]C)(H)3	C(C[5]C[3,5]N[5]C)(OC)(O)	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[5]H)(CH3)(COO){2|H<1>,4|C<3>}	C(C[5]C[3,5]N[5]C)(H)3	C(C[5]C[3,5]N[5]C)(OC)(O)	114.0390	0.000	1	114.0390	0.000	1	114.0390	0.000	1	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5,5,6,6]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-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(C[5]C[5,5,6,6]N[5]C)(H)3	C(C[5]C[5,5,6,6]N[5]C)(OIr)(O)	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(C[5]C[5,5,6,6]N[5]C)(H)3	C(C[5]C[5,5,6,6]N[5]C)(OIr)(O)	106.5220	0.000	1	106.5220	0.000	1	106.5220	0.000	1	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5,5,6]-4:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-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(C[5]C[5,5,6]C[5]C)(H)3	C(C[5]C[5,5,6]C[5]C)(OC)(O)	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(C[5]C[5,5,6]C[5]C)(H)3	C(C[5]C[5,5,6]C[5]C)(OC)(O)	109.2440	0.000	1	109.2440	0.000	1	109.2440	0.000	1	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5,5]-4:C[5,5a]-3:C-4:C-3:	C[5]-4:F-1:F-1:F-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,5a]C[5,5a]C[5a])(CF3)(COO)	C(C[5]C[5,5a]C[5,5]C)(F)3	C(C[5]C[5,5a]C[5,5]C)(OC)(O)	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(C[5]C[5,5a]C[5,5]C)(F)3	C(C[5]C[5,5a]C[5,5]C)(OC)(O)	106.8720	0.000	1	106.8720	0.000	1	106.8720	0.000	1	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5,5]-4:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5]N[5]S[5])(C[5]N[5]N)(CH3)(COO)	C(C[5]C[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(OC)(O)	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(C[5]C[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(OC)(O)	109.2925	0.670	2	109.2925	0.448	2	109.2925	0.448	2	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(COO)	C(C[5]C[5,5]N[5]C)(H)3	C(C[5]C[5,5]N[5]C)(OC)(O)	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(C[5]C[5,5]N[5]C)(H)3	C(C[5]C[5,5]N[5]C)(OC)(O)	110.0110	0.938	2	110.0110	0.879	2	109.5003	3.784	6	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CH3)(COO)	C(C[5]C[5,5]N[5]C)(H)3	C(C[5]C[5,5]N[5]C)(OC)(O)	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(C[5]C[5,5]N[5]C)(H)3	C(C[5]C[5,5]N[5]C)(OC)(O)	107.7620	1.379	2	107.7620	1.901	2	109.5003	3.784	6	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]S)(CH3)(COO)	C(C[5]C[5,5]N[5]C)(H)3	C(C[5]C[5,5]N[5]C)(OC)(O)	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(C[5]C[5,5]N[5]C)(H)3	C(C[5]C[5,5]N[5]C)(OC)(O)	112.5390	0.000	1	112.5390	0.000	1	109.5003	3.784	6	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]H)(CH3)(COO)	C(C[5]C[5,5]N[5]C)(H)3	C(C[5]C[5,5]N[5]C)(OC)(O)	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(C[5]C[5,5]N[5]C)(H)3	C(C[5]C[5,5]N[5]C)(OC)(O)	108.9170	0.000	1	108.9170	0.000	1	109.5003	3.784	6	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5,6]-4:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(CH3)(COO)	C(C[5]C[5,6]C[5]C)(H)3	C(C[5]C[5,6]C[5]C)(OC)(O)	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(C[5]C[5,6]C[5]C)(H)3	C(C[5]C[5,6]C[5]C)(OC)(O)	109.0940	0.000	1	109.0940	0.000	1	109.0940	0.000	1	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5,6]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(CH3)(COO)	C(C[5]C[5,6]N[5]C)(H)3	C(C[5]C[5,6]N[5]C)(OC)(O)	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(C[5]C[5,6]N[5]C)(H)3	C(C[5]C[5,6]N[5]C)(OC)(O)	108.3150	0.000	1	108.3150	0.000	1	108.9765	0.875	2	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5,6]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(CH3)(COO)	C(C[5]C[5,6]N[5]C)(H)3	C(C[5]C[5,6]N[5]C)(OC)(O)	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(C[5]C[5,6]N[5]C)(H)3	C(C[5]C[5,6]N[5]C)(OC)(O)	109.6380	0.000	1	109.6380	0.000	1	108.9765	0.875	2	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:F-1:F-1:F-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CF3)(COO)	C(C[5]C[5]2C)(F)3	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CF3)(COO){2|C<3>}	C(C[5]C[5]2C)(F)3	C(C[5]C[5]2C)(OC)(O)	111.5500	0.000	1	111.5500	0.000	1	111.0045	0.595	2	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:F-1:F-1:F-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CF3)(COO)	C(C[5]C[5]2C)(F)3	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CF3)(COO){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2C)(F)3	C(C[5]C[5]2C)(OC)(O)	110.4590	0.000	1	110.4590	0.000	1	111.0045	0.595	2	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CHN)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(NN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CHN){1|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(NN)(H)	109.4900	0.863	2	109.4900	0.744	2	109.4900	0.744	2	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HO)(C[5]N[5]O)(CH3)(COO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CH3)(COO){1|C<3>,2|C<4>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	109.7800	0.000	1	109.7800	0.000	1	109.7800	0.000	1	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:F-1:F-1:F-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(CF3)(COO)	C(C[5]C[5]N[5]C)(F)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(CF3)(COO){1|H<1>,5|C<3>}	C(C[5]C[5]N[5]C)(F)3	C(C[5]C[5]N[5]C)(OC)(O)	107.5560	0.000	1	107.5560	0.000	1	107.5560	0.000	1	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CC)(N[5]C[5]H)(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	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]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	109.1180	0.000	1	109.1180	0.000	1	109.0874	7.889	17	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]H)(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CH3)(COO){1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	105.2560	0.668	2	105.2560	0.446	2	109.0874	7.889	17	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]S)(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CH3)(COO){4|H<1>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	113.0770	0.000	1	113.0770	0.000	1	109.0874	7.889	17	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(COO){4|H<1>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	109.6320	0.000	1	109.6320	0.000	1	109.0874	7.889	17	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO){1|C<2>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	107.8330	0.000	1	108.5740	1.098	2	109.0874	7.889	17	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO){1|C<3>,1|S<2>,2|H<1>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	109.3150	0.000	1	108.5740	1.098	2	109.0874	7.889	17	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(COO){3|H<1>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	110.2690	0.000	1	110.2690	0.000	1	109.0874	7.889	17	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(COO){1|C<2>,1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	110.8640	0.000	1	110.8640	0.000	1	109.0874	7.889	17	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(COO){1|C<3>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	113.4370	0.000	1	113.4370	0.000	1	109.0874	7.889	17	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CH3)(COO){1|H<1>,5|C<3>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	105.0870	0.000	1	105.0870	0.000	1	109.0874	7.889	17	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	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(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	110.7230	0.000	1	110.7230	0.000	1	109.0874	7.889	17	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]N[5]C)(N[5]C[5]S)(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]S)(CH3)(COO){2|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	109.2830	0.000	1	109.2830	0.000	1	109.0874	7.889	17	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]O[5]C)(N[5]C[5]H)(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	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[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	112.1820	0.000	1	112.1820	0.000	1	109.0874	7.889	17	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]N[5]CH)(N[5]C[5]H)(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	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]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	105.8390	0.000	2	105.8390	0.000	2	109.0874	7.889	17	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]O[5]HH)(N[5]C[5]Si)(CH3)(COO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]Si)(CH3)(COO){1|C<4>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	111.4760	0.000	1	111.4760	0.000	1	109.0874	7.889	17	109.2578	4.982	40	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:3:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CH3)(CCH)	C(C[5]C[5,5]N[5]C)(H)3	C(C[5]C[5,5]N[5]C)(CC[6a]H)(H)	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(C[5]C[5,5]N[5]C)(H)3	C(C[5]C[5,5]N[5]C)(CC[6a]H)(H)	108.3090	0.000	1	108.3090	0.000	1	108.3090	0.000	1	111.5634	7.602	7	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:3:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(CCH)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CHH)(H)	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(CCH){1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CHH)(H)	113.0480	0.000	1	113.0480	0.000	1	113.0480	0.000	1	111.5634	7.602	7	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:3:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)(CNO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)(CNO){4|H<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(NC[6a]C)(O)	112.5050	0.000	1	112.5050	0.000	1	110.0530	12.025	2	111.5634	7.602	7	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:3:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CNO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CNO){1|Cl<1>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(NC[6a]H)(O)	107.6010	0.000	1	107.6010	0.000	1	110.0530	12.025	2	111.5634	7.602	7	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:3:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(CCH)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(CHH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(CCH){1|O<1>,2|H<1>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(CHH)(H)	110.8470	0.000	1	110.8470	0.000	1	110.8470	0.000	1	111.5634	7.602	7	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:3:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CH3)(CNO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CH3)(CNO){4|C<3>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	113.7910	0.000	1	113.7910	0.000	1	114.3170	0.553	2	111.5634	7.602	7	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:3:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CH3)(CNO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CH3)(CNO){6|C<3>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	114.8430	0.000	1	114.8430	0.000	1	114.3170	0.553	2	111.5634	7.602	7	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:3:4:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-3:C-4:	C[5](C[5]C[5]HH)(C[5]N[5]Cr)(CH3)(CCN)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(NC[6a]Cr)(CC3)	C[5](C[5]C[5]HH)(C[5]N[5]Cr)(CH3)(CCN){1|C<3>,2|C<4>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(NC[6a]Cr)(CC3)	104.6910	0.000	1	104.6910	0.000	1	104.6910	0.000	1	104.6910	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:4:1:	C[5,5]-4:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]C)(CH3)(CCO)	C(C[5]C[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(CH3)(O)	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(C[5]C[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(CH3)(O)	112.3700	0.000	1	112.3700	0.000	1	112.3700	0.000	1	112.3980	0.002	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:4:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CCO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CHHN)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CCO){2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CHHN)(O)	112.4260	0.000	1	112.4260	0.000	1	112.4260	0.000	1	112.3980	0.002	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:1:1:1:	4:4:3:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C[5](C[5]C[5]HH)(N[5]N[5]S)(CH3)(CCC)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(CH3)(CHH)	C[5](C[5]C[5]HH)(N[5]N[5]S)(CH3)(CCC){1|C<3>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(CH3)(CHH)	114.9190	0.000	1	114.9190	0.000	1	114.9190	0.000	1	114.9190	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:2:1:1:	4:2:1:	C[4,5]-4:N[5]-3:C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[4,5]C[4,5]O[4]C)(N[5]C[5]C)(CHHO)(COO)	C(C[5]C[4,5]N[5]C)(OC)(H)2	C(C[5]C[4,5]N[5]C)(OC)(O)	C[5](C[4,5]C[4,5]O[4]C)(N[5]C[5]C)(CHHO)(COO){1|C<3>,3|H<1>}	C(C[5]C[4,5]N[5]C)(OC)(H)2	C(C[5]C[4,5]N[5]C)(OC)(O)	110.1420	0.000	1	110.1420	0.000	1	110.1420	0.000	1	109.1736	4.878	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:2:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-2:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CCHH)(COO)	C(C[5]C[5]2C)(CN)(H)2	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CCHH)(COO){1|H<1>,2|C<4>}	C(C[5]C[5]2C)(CN)(H)2	C(C[5]C[5]2C)(OC)(O)	107.3850	0.000	1	107.3850	0.000	1	108.1035	1.032	2	109.1736	4.878	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:2:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-2:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)(COO)	C(C[5]C[5]2C)(CC)(H)2	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)(COO){1|C<3>}	C(C[5]C[5]2C)(CC)(H)2	C(C[5]C[5]2C)(OC)(O)	108.8220	0.000	1	108.8220	0.000	1	108.1035	1.032	2	109.1736	4.878	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:2:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:S-2:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]O)(CHHS)(COO)	C(C[5]C[5]2C)(SC[6a])(H)2	C(C[5]C[5]2C)(OC)(O)	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(C[5]C[5]2C)(SC[6a])(H)2	C(C[5]C[5]2C)(OC)(O)	110.4700	0.000	1	110.4700	0.000	1	110.4700	0.000	1	109.1736	4.878	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:2:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)(COO)	C(C[5]C[5]N[5]C)(OC)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	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]N[5]C)(OC)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	105.3140	0.000	1	105.3140	0.000	1	109.1425	9.400	4	109.1736	4.878	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:2:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO)	C(C[5]C[5]N[5]C)(OC)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	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]N[5]C)(OC)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	110.4470	0.000	1	110.4470	0.000	1	109.1425	9.400	4	109.1736	4.878	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:2:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO)	C(C[5]C[5]N[5]C)(OH)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	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]N[5]C)(OH)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	108.3240	0.000	1	108.3240	0.000	1	109.1425	9.400	4	109.1736	4.878	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:2:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO)	C(C[5]C[5]N[5]C)(OSi)(H)2	C(C[5]C[5]N[5]C)(OH)(O)	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]N[5]C)(OSi)(H)2	C(C[5]C[5]N[5]C)(OH)(O)	112.4850	0.000	1	112.4850	0.000	1	109.1425	9.400	4	109.1736	4.878	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO)	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	C(C[5]C[5,5]N[5,5]C)(OC)(O)	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(C[5]C[5,5]N[5,5]C)(COO)(H)2	C(C[5]C[5,5]N[5,5]C)(OC)(O)	110.0373	2.135	3	109.9623	3.403	6	110.0901	2.951	7	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO)	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	C(C[5]C[5,5]N[5,5]C)(OC)(O)	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(C[5]C[5,5]N[5,5]C)(COO)(H)2	C(C[5]C[5,5]N[5,5]C)(OC)(O)	109.8873	1.984	3	109.9623	3.403	6	110.0901	2.951	7	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(CCHH)(COO)	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	C(C[5]C[5,5]N[5,5]C)(OC)(O)	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(C[5]C[5,5]N[5,5]C)(COO)(H)2	C(C[5]C[5,5]N[5,5]C)(OC)(O)	110.8570	0.000	1	110.8570	0.000	1	110.0901	2.951	7	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5,5]-4:N[5,6]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[6])(CCHH)(COO)	C(C[5]C[5,5]N[5,6]C)(COO)(H)2	C(C[5]C[5,5]N[5,6]C)(OC)(O)	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(C[5]C[5,5]N[5,6]C)(COO)(H)2	C(C[5]C[5,5]N[5,6]C)(OC)(O)	111.0890	0.000	1	111.0890	0.000	1	111.0890	0.000	1	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	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(C[5]C[5,5]N[5]C)(COO)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	107.6865	1.126	4	108.5340	2.828	7	109.7409	2.661	16	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	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(C[5]C[5,5]N[5]C)(COO)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	109.6640	1.798	3	108.5340	2.828	7	109.7409	2.661	16	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(COO)	C(C[5]C[5,5]N[5]C)(CCH)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	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(C[5]C[5,5]N[5]C)(CCH)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	111.5020	0.000	2	111.5020	0.000	2	109.7409	2.661	16	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	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(C[5]C[5,5]N[5]C)(COO)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	110.3747	0.216	3	110.3747	0.047	3	109.7409	2.661	16	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(CCHH)(COO)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	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(C[5]C[5,5]N[5]C)(COO)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	110.0720	0.000	1	110.0720	0.000	1	109.7409	2.661	16	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5]3)(N[5]C[5]H)(CCHH)(COO)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	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(C[5]C[5,5]N[5]C)(COO)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	110.6387	1.167	3	110.6387	1.361	3	109.7409	2.661	16	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(COO)	C(C[5]C[5,5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	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(C[5]C[5,5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	110.4250	0.000	1	110.4250	0.000	1	110.5275	0.021	2	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(CC[6a]HH)(COO)	C(C[5]C[5,5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	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(C[5]C[5,5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	110.6300	0.000	1	110.6300	0.000	1	110.5275	0.021	2	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5,6]-4:C[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(COO)	C(C[5]C[5,6]C[5]C)(CCH)(H)2	C(C[5]C[5,6]C[5]C)(OC)(O)	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]C[5,6]C[5]C)(CCH)(H)2	C(C[5]C[5,6]C[5]C)(OC)(O)	109.3790	0.000	1	109.3790	0.000	1	109.3790	0.000	1	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCHH)(COO)	C(C[5]C[5]2C)(CCH)(H)2	C(C[5]C[5]2C)(OC)(O)	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]2C)(CCH)(H)2	C(C[5]C[5]2C)(OC)(O)	105.4550	0.000	1	105.4550	0.000	1	107.2622	1.875	4	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO)	C(C[5]C[5]2C)(CCO)(H)2	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO){4|H<1>}	C(C[5]C[5]2C)(CCO)(H)2	C(C[5]C[5]2C)(OC)(O)	107.4095	0.168	2	107.4095	0.028	2	107.2622	1.875	4	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)(COO)	C(C[5]C[5]2C)(CCC)(H)2	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)(COO){1|H<1>,2|C<3>}	C(C[5]C[5]2C)(CCC)(H)2	C(C[5]C[5]2C)(OC)(O)	108.7750	0.000	1	108.7750	0.000	1	107.2622	1.875	4	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:S-2:O-1:	C[5](C[5]C[5,5]HH)(C[5]C[5,5]O)(CCHH)(COS)	C(C[5]C[5]2C)(CCH)(H)2	C(C[5]C[5]2C)(SC[6a])(O)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]O)(CCHH)(COS){1|C<3>,3|C<4>}	C(C[5]C[5]2C)(CCH)(H)2	C(C[5]C[5]2C)(SC[6a])(O)	110.5100	0.000	1	110.5100	0.000	1	110.5100	0.000	1	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CHHN)(COO)	C(C[5]C[5]2C)(NHH)(H)2	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CHHN)(COO){2|C<3>,3|H<1>}	C(C[5]C[5]2C)(NHH)(H)2	C(C[5]C[5]2C)(OC)(O)	112.8020	0.000	1	112.8020	0.000	1	112.8020	0.000	1	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO)	C(C[5]C[5]N[5]C)(COO)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	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]N[5]C)(COO)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	110.7910	0.999	7	110.7910	0.997	7	110.0639	2.138	10	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(COO)	C(C[5]C[5]N[5]C)(CCH)(H)2	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(COO){1|O<1>,2|H<1>}	C(C[5]C[5]N[5]C)(CCH)(H)2	C(C[5]C[5]N[5]C)(OH)(O)	108.8390	0.000	1	108.8390	0.000	1	110.0639	2.138	10	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	C(C[5]C[5]N[5]C)(CCC)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){1|C<4>,3|H<1>}	C(C[5]C[5]N[5]C)(CCC)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	108.6760	0.000	1	108.6760	0.000	1	110.0639	2.138	10	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	C(C[5]C[5]N[5]C)(CCH)(H)2	C(C[5]C[5]N[5]C)(OC[6])(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){4|H<1>}	C(C[5]C[5]N[5]C)(CCH)(H)2	C(C[5]C[5]N[5]C)(OC[6])(O)	107.5870	0.000	1	107.5870	0.000	1	110.0639	2.138	10	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]H)(CC[6a]HH)(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]H)(CC[6a]HH)(COO){2|C<3>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	110.8530	0.000	1	110.8530	0.000	1	109.6953	4.808	8	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]H)(CC[6a]HH)(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CC[6a]HH)(COO){2|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	107.9210	0.000	2	107.9210	0.000	2	109.6953	4.808	8	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(COO){1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	114.3770	0.000	1	114.3770	0.000	1	109.6953	4.808	8	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HH)(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	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(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	107.6870	0.000	1	107.6870	0.000	1	109.6953	4.808	8	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]HH)(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	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(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	109.4480	0.000	1	109.4480	0.000	1	109.6953	4.808	8	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]O[5]HH)(N[5]S[5]H)(CC[6a]HH)(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]O[5]HH)(N[5]S[5]H)(CC[6a]HH)(COO){2|O<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	109.6775	0.097	2	109.6775	0.009	2	109.6953	4.808	8	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]N[5]H)(CHHN)(COO)	C(C[5]C[5]N[5]C)(NC[6]H)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]H)(CHHN)(COO){1|C<3>}	C(C[5]C[5]N[5]C)(NC[6]H)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	110.7950	0.000	1	110.7950	0.000	1	110.7950	0.000	1	109.7955	3.074	52	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:3:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(CCH)	C(C[5]C[5]N[5]C)(CHO)(H)2	C(C[5]C[5]N[5]C)(CC[5a]H)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(CCH){1|O<1>,2|H<1>}	C(C[5]C[5]N[5]C)(CHO)(H)2	C(C[5]C[5]N[5]C)(CC[5a]H)(H)	110.4510	0.000	1	110.4510	0.000	1	110.4510	0.000	1	111.2040	1.134	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:1:1:	4:3:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]HH)(CCH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(CHH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]HH)(CCH){4|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(CHH)(H)	111.9570	0.000	1	111.9570	0.000	1	111.9570	0.000	1	111.2040	1.134	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:3:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CH)(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CH)(COO){4|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	107.7520	0.000	1	107.7520	0.000	1	107.4897	1.250	3	107.4897	1.250	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:3:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO){1|O<1>,2|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	106.2640	0.000	1	107.3585	2.396	2	107.4897	1.250	3	107.4897	1.250	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:3:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO){4|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	108.4530	0.000	1	107.3585	2.396	2	107.4897	1.250	3	107.4897	1.250	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:3:3:1:	4:4:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-3:N-3:H-1:	C[5]-4:C-4:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)(CCO)	C(C[5]C[5]2C)(CCH)(NCH)(H)	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)(CCO){4|H<1>}	C(C[5]C[5]2C)(CCH)(NCH)(H)	C(C[5]C[5]2C)(CH3)(O)	108.6090	0.000	2	108.6090	0.000	2	108.6090	0.000	2	108.6090	0.000	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[3,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[5]H)(CCHH)(COO)	C(C[5]C[3,5]N[5]C)(CHHS)(H)2	C(C[5]C[3,5]N[5]C)(OC)(O)	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[5]H)(CCHH)(COO){3|C<3>,3|H<1>}	C(C[5]C[3,5]N[5]C)(CHHS)(H)2	C(C[5]C[3,5]N[5]C)(OC)(O)	113.9980	0.000	1	113.9980	0.000	1	113.9980	0.000	1	110.0003	8.658	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(COO)	C(C[5]C[5,5]N[5]C)(CCHH)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	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(C[5]C[5,5]N[5]C)(CCHH)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	112.9170	0.000	1	112.9170	0.000	1	112.9170	0.000	1	110.0003	8.658	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[5,6]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(COO)	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5]C)(OC)(O)	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]C[5,6]C[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5]C)(OC)(O)	109.1510	0.000	1	109.1510	0.000	1	107.9667	4.265	6	110.0003	8.658	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[5,6]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(COO)	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]C)(OC)(O)	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]C[5,6]C[5]C)(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]C)(OC)(O)	106.5580	0.000	1	106.5580	0.000	1	107.9667	4.265	6	110.0003	8.658	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[5,6]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6,6]C[6,6]C)(C[5]N[5,6]O)(CCHH)(COO)	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5]C)(OC)(O)	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]C[5,6]C[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5]C)(OC)(O)	110.2190	0.000	1	110.2190	0.000	1	107.9667	4.265	6	110.0003	8.658	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[5,6]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]N[5,6]O)(CCHH)(COO)	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5]C)(OC)(O)	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]C[5,6]C[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5]C)(OC)(O)	107.2907	2.397	3	107.2907	5.748	3	107.9667	4.265	6	110.0003	8.658	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:F-1:F-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCFF)(COO)	C(C[5]C[5]2C)(CCFF)(F)2	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCFF)(COO){2|C<3>}	C(C[5]C[5]2C)(CCFF)(F)2	C(C[5]C[5]2C)(OC)(O)	115.6200	0.387	2	115.6200	0.150	2	115.6200	0.150	2	110.0003	8.658	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(C[5]N[5]O)(CCHH)(COO)	C(C[5]C[5]2C)(CCHH)(H)2	C(C[5]C[5]2C)(OC)(O)	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(C[5]C[5]2C)(CCHH)(H)2	C(C[5]C[5]2C)(OC)(O)	110.2720	0.110	2	110.2720	0.012	2	109.6422	5.210	9	110.0003	8.658	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCHH)(COO)	C(C[5]C[5]2C)(CCHH)(H)2	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCHH)(COO){1|H<1>,3|C<4>}	C(C[5]C[5]2C)(CCHH)(H)2	C(C[5]C[5]2C)(OC)(O)	105.4600	0.000	1	105.4600	0.000	1	109.6422	5.210	9	110.0003	8.658	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(COO)	C(C[5]C[5]2C)(CCHH)(H)2	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(COO){2|C<3>}	C(C[5]C[5]2C)(CCHH)(H)2	C(C[5]C[5]2C)(OC)(O)	108.6870	0.000	1	108.6870	0.000	1	109.6422	5.210	9	110.0003	8.658	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO)	C(C[5]C[5]2C)(CCHH)(H)2	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO){4|H<1>}	C(C[5]C[5]2C)(CCHH)(H)2	C(C[5]C[5]2C)(OC)(O)	109.7250	3.308	2	109.7250	10.942	2	109.6422	5.210	9	110.0003	8.658	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO)	C(C[5]C[5]2C)(CCHH)(H)2	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO){4|H<1>}	C(C[5]C[5]2C)(CCHH)(H)2	C(C[5]C[5]2C)(OC)(O)	111.2470	0.000	1	111.2470	0.000	1	109.6422	5.210	9	110.0003	8.658	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO)	C(C[5]C[5]2C)(CC[6a]HH)(H)2	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO){1|C<3>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(CC[6a]HH)(H)2	C(C[5]C[5]2C)(OC)(O)	112.5290	0.000	1	112.5290	0.000	1	109.6422	5.210	9	110.0003	8.658	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(COO)	C(C[5]C[5]2C)(CH3)(H)2	C(C[5]C[5]2C)(OC)(O)	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(C[5]C[5]2C)(CH3)(H)2	C(C[5]C[5]2C)(OC)(O)	108.8630	0.000	1	108.8630	0.000	1	109.6422	5.210	9	110.0003	8.658	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO)	C(C[5]C[5]N[5]C)(CH3)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	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]N[5]C)(CH3)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	107.5630	0.000	1	107.5630	0.000	1	109.3178	3.949	4	110.0003	8.658	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	C(C[5]C[5]N[5]C)(CCCH)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|C<4>,1|O<1>}	C(C[5]C[5]N[5]C)(CCCH)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	110.7540	0.000	1	109.2035	4.808	2	109.3178	3.949	4	110.0003	8.658	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	C(C[5]C[5]N[5]C)(CCCH)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){1|C<4>,3|H<1>}	C(C[5]C[5]N[5]C)(CCCH)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	107.6530	0.000	1	109.2035	4.808	2	109.3178	3.949	4	110.0003	8.658	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CCHH)(COO)	C(C[5]C[5]N[5]C)(CCCH)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CCHH)(COO){1|O<1>,3|C<3>}	C(C[5]C[5]N[5]C)(CCCH)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	111.3010	0.000	1	111.3010	0.000	1	109.3178	3.949	4	110.0003	8.658	23	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]O)(CCHH)(CCH)	C(C[5]C[5]2C)(CC[6a]HH)(H)2	C(C[5]C[5]2C)(CHH)(H)	C[5](C[5]C[5]CN)(C[5]C[5]O)(CCHH)(CCH){4|H<1>}	C(C[5]C[5]2C)(CC[6a]HH)(H)2	C(C[5]C[5]2C)(CHH)(H)	111.6450	0.000	1	111.6450	0.000	1	111.6450	0.000	1	109.7048	6.397	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CNO)	C(C[5]C[5]2C)(CCHH)(H)2	C(C[5]C[5]2C)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CNO){4|H<1>}	C(C[5]C[5]2C)(CCHH)(H)2	C(C[5]C[5]2C)(NC[6a]H)(O)	109.5150	2.834	6	109.5150	8.031	6	109.5150	8.031	6	109.7048	6.397	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:3:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]CO)(N[5]C[5]H)(CCHH)(CNO)	C(C[5]C[5]N[5]C)(CCCH)(H)2	C(C[5]C[5]N[5]C)(NHH)(O)	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]N[5]C)(CCCH)(H)2	C(C[5]C[5]N[5]C)(NHH)(O)	108.9030	0.000	1	108.9030	0.000	1	108.9030	0.000	1	109.7048	6.397	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(CCO)	C(C[5]C[5]2C)(CCHH)(H)2	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(CCO){1|C<3>,2|H<1>}	C(C[5]C[5]2C)(CCHH)(H)2	C(C[5]C[5]2C)(CH3)(O)	110.0610	0.000	1	110.0610	0.000	1	110.0610	0.000	1	110.0610	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:4:3:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:C-3:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCHH)(CCC)	C(C[5]C[5]2C)(CHHN)(H)2	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCHH)(CCC){1|H<1>,3|C<4>}	C(C[5]C[5]2C)(CHHN)(H)2	C(C[5]C[5]2C)(CH3)(CHH)	108.6410	0.296	2	108.6410	0.087	2	108.4499	0.175	9	108.4499	0.175	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:4:3:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:C-3:	C[5](C[5]C[5,6]HH)(C[5]C[5]O)(CCHH)(CCC)	C(C[5]C[5]2C)(CHHN)(H)2	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5,6]HH)(C[5]C[5]O)(CCHH)(CCC){2|C<4>,2|H<1>}	C(C[5]C[5]2C)(CHHN)(H)2	C(C[5]C[5]2C)(CH3)(CHH)	108.3945	0.279	2	108.3945	0.078	2	108.4499	0.175	9	108.4499	0.175	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:4:3:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:C-3:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC)	C(C[5]C[5]2C)(CHHN)(H)2	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC){1|C<4>,3|H<1>}	C(C[5]C[5]2C)(CHHN)(H)2	C(C[5]C[5]2C)(CH3)(CHH)	107.9340	0.122	2	108.3956	0.285	5	108.4499	0.175	9	108.4499	0.175	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:4:3:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:C-3:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC)	C(C[5]C[5]2C)(CHHN)(H)2	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC){1|H<1>,3|C<4>}	C(C[5]C[5]2C)(CHHN)(H)2	C(C[5]C[5]2C)(CH3)(CHH)	108.2680	0.000	1	108.3956	0.285	5	108.4499	0.175	9	108.4499	0.175	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:1:1:	4:4:3:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:C-3:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC)	C(C[5]C[5]2C)(CHHN)(H)2	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC){2|C<4>,2|H<1>}	C(C[5]C[5]2C)(CHHN)(H)2	C(C[5]C[5]2C)(CH3)(CHH)	108.9210	0.362	2	108.3956	0.285	5	108.4499	0.175	9	108.4499	0.175	9	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:2:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(COO)	C(C[5]C[5]N[5]C)(CCCH)(OC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(COO){1|O<1>,2|H<1>}	C(C[5]C[5]N[5]C)(CCCH)(OC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	110.8910	0.000	2	110.8910	0.000	2	110.8910	0.000	2	110.2640	1.179	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:2:1:	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:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5]HO)(COO)	C(C[5]C[5]N[5]C)(C[5]C[5]N[5]H)(OH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5]HO)(COO){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(C[5]C[5]N[5]H)(OH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	109.0100	0.000	1	109.0100	0.000	1	109.0100	0.000	1	110.2640	1.179	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-4:C-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCCH)(COO)	C(C[5]C[5]N[5]C)(CH3)(CCH)(H)	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCCH)(COO){1|O<1>,2|H<1>}	C(C[5]C[5]N[5]C)(CH3)(CCH)(H)	C(C[5]C[5]N[5]C)(OH)(O)	108.7210	0.000	1	108.7210	0.000	1	108.7210	0.000	1	108.7210	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:4:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)(COO)	C(C[5]C[5]2C)(CCHH)(CH3)(H)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)(COO){2|C<3>}	C(C[5]C[5]2C)(CCHH)(CH3)(H)	C(C[5]C[5]2C)(OC)(O)	109.8020	0.000	1	109.8020	0.000	1	109.8020	0.000	1	110.3337	0.268	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:4:1:	4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]CH)(COO)	C(C[5]C[5]2C)(C[5]O[5]2C)(CHHN)(H)	C(C[5]C[5]2C)(OC)(O)	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(C[5]C[5]2C)(C[5]O[5]2C)(CHHN)(H)	C(C[5]C[5]2C)(OC)(O)	110.8370	0.000	1	110.8370	0.000	1	110.8370	0.000	1	110.3337	0.268	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]H)(CCCH)(COO)	C(C[5]C[5]N[5]C)(CH3)2(H)	C(C[5]C[5]N[5]C)(OC)(O)	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]N[5]C)(CH3)2(H)	C(C[5]C[5]N[5]C)(OC)(O)	110.3620	0.000	1	110.3620	0.000	1	110.3620	0.000	1	110.3337	0.268	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:4:1:	4:4:1:	C[5,5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]H)(CCCH)(CCO)	C(C[5]C[5,5]C[5]C)(CC[3]HH)(CH3)(H)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	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]C[5,5]C[5]C)(CC[3]HH)(CH3)(H)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	105.2490	0.000	1	105.2490	0.000	1	104.7285	0.542	2	105.1075	0.376	4	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:4:1:	4:4:1:	C[5,5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(CCCH)(CCO)	C(C[5]C[5,5]C[5]C)(CC[3]HH)(CH3)(H)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	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(C[5]C[5,5]C[5]C)(CC[3]HH)(CH3)(H)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	104.2080	0.000	1	104.2080	0.000	1	104.7285	0.542	2	105.1075	0.376	4	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:3:4:3:	4:4:4:1:	4:4:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C-4:O-1:	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCCH)(CCO)	C(C[5]C[5]2C)(CC[3]HH)(CH3)(H)	C(C[5]C[5]2C)(CC[3]CH)(O)	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]2C)(CC[3]HH)(CH3)(H)	C(C[5]C[5]2C)(CC[3]CH)(O)	105.4865	0.104	2	105.4865	0.011	2	105.4865	0.011	2	105.1075	0.376	4	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:2:3:	4:3:1:1:	4:2:1:	C[3,5]-4:C-4:O[5]-2:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[3,5]C[3,5]C[3]H)(CC[6a]HH)(O[5]C[5])(COO)	C(C[5]C[3,5]O[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[3,5]O[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(CC[6a]HH)(O[5]C[5])(COO){2|C<3>,3|H<1>}	C(C[5]C[3,5]O[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[3,5]O[5]C)(OC)(O)	113.5480	0.000	1	113.5480	0.000	1	113.5480	0.000	1	111.3429	4.610	11	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:2:3:	4:3:1:1:	4:2:1:	C[5,5]-4:C-4:O[5]-2:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(CC[6a]HH)(O[5]C[5])(COO)	C(C[5]C[5,5]O[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,5]O[5]C)(OC)(O)	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(C[5]C[5,5]O[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,5]O[5]C)(OC)(O)	111.2170	0.000	1	111.2170	0.000	1	111.8615	0.831	2	111.3429	4.610	11	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:2:3:	4:3:1:1:	4:2:1:	C[5,5]-4:C-4:O[5]-2:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5]2O[5])(CC[6a]HH)(O[5]N[5])(COO)	C(C[5]C[5,5]O[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,5]O[5]C)(OC)(O)	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(C[5]C[5,5]O[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,5]O[5]C)(OC)(O)	112.5060	0.000	1	112.5060	0.000	1	111.8615	0.831	2	111.3429	4.610	11	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:2:3:	4:3:1:1:	4:2:1:	C[5,6]-4:C-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[6,6a]C[6]O[5])(CC[6a]HH)(N[5]C[5])(COO)	C(C[5]C[5,6]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,6]N[5]C)(OC)(O)	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(C[5]C[5,6]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,6]N[5]C)(OC)(O)	109.4360	0.000	1	109.4360	0.000	1	109.4360	0.000	1	111.3429	4.610	11	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:2:3:	4:3:1:1:	4:2:1:	C[5]-4:C-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]CH)(CC[6a]HH)(N[5]C[5])(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]CH)(CC[6a]HH)(N[5]C[5])(COO){3|C<3>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	111.9815	0.578	2	111.9815	0.334	2	111.9720	0.167	3	111.3429	4.610	11	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:2:3:	4:3:1:1:	4:2:1:	C[5]-4:C-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(CC[6a]HH)(N[5]C[5])(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(CC[6a]HH)(N[5]C[5])(COO){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	111.9530	0.000	1	111.9530	0.000	1	111.9720	0.167	3	111.3429	4.610	11	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:2:3:	4:3:1:1:	4:2:1:	C[5]-4:C-4:O[5]-2:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(COO)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(COO){2|C<3>,2|H<1>}	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]O[5]C)(OC)(O)	105.9130	0.000	1	105.9130	0.000	1	110.5373	10.706	4	111.3429	4.610	11	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:2:3:	4:3:1:1:	4:2:1:	C[5]-4:C-4:O[5]-2:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]O[5]H)(CC[6a]HH)(O[5]C[5])(COO)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(CC[6a]HH)(O[5]C[5])(COO){1|H<1>,3|C<3>}	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]O[5]C)(OC)(O)	112.0787	1.343	3	112.0787	1.802	3	110.5373	10.706	4	111.3429	4.610	11	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:2:3:	4:3:1:1:	4:3:1:	C[5]-4:C-4:O[5]-2:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(CNO)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]O[5]C)(NCH)(O)	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(CNO){1|O<1>,2|H<1>}	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]O[5]C)(NCH)(O)	111.7050	0.000	1	111.7050	0.000	1	111.7050	0.000	1	111.7050	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:2:3:	4:3:3:1:	4:2:1:	C-4:C[5]-4:O[5]-2:C-3:	C[5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](CC[6a]C[5]H)(C[5]C[5]HH)(O[5]N[5])(COO)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(C[5]C[5]2)(H)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](CC[6a]C[5]H)(C[5]C[5]HH)(O[5]N[5])(COO){1|C<3>}	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(C[5]C[5]2)(H)	C(C[5]C[5]O[5]C)(OC)(O)	114.1090	0.000	1	114.1090	0.000	1	114.1090	0.000	1	109.4303	16.421	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:2:3:	4:3:3:1:	4:2:1:	C[5]-4:C-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	107.0910	0.082	2	107.0910	0.007	2	107.0910	0.007	2	109.4303	16.421	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:2:3:	4:3:4:1:	4:2:1:	C[5]-4:C-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	110.1580	0.000	1	110.1580	0.000	1	110.1580	0.000	1	110.1580	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:3:4:	4:1:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[6]-3:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(CH3)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(C[6]C[6]2)(O)	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]2C)(H)3	C(C[5]C[5]2C)(C[6]C[6]2)(O)	112.0370	0.000	1	112.0370	0.000	1	112.0370	0.000	1	112.0370	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:3:4:	4:2:1:1:	4:4:1:	C[5]-4:C[5]-4:C-3:C-4:	C[5]-4:O-2:H-1:H-1:	C[3]-4:C[5]-4:O-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]O)(CHHO)	C(C[5]C[5]2C)(OH)(H)2	C(C[3]C[3]2H)(C[5]C[5]2C)(O)	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)(OH)(H)2	C(C[3]C[3]2H)(C[5]C[5]2C)(O)	107.5580	0.000	1	107.5580	0.000	1	107.5580	0.000	1	107.5580	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	3:4:1:1:	4:2:1:	C[5,5]-4:C[5]-4:C-4:C-3:	N[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:O-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(N[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(H)2	C(C[5]C[5,5]C[5]C)(OC)(O)	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(N[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(H)2	C(C[5]C[5,5]C[5]C)(OC)(O)	109.6380	0.000	1	109.6380	0.000	1	109.6380	0.000	1	108.9623	1.729	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	3:4:1:1:	4:2:1:	C[5]-4:C[5]-4:C-4:C-3:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]HH)(COO){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C(C[5]C[5]2C)(OC)(O)	107.4470	0.000	1	107.4470	0.000	1	108.6245	2.773	2	108.9623	1.729	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	3:4:1:1:	4:2:1:	C[5]-4:C[5]-4:C-4:C-3:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(COO){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C(C[5]C[5]2C)(OC)(O)	109.8020	0.000	1	109.8020	0.000	1	108.6245	2.773	2	108.9623	1.729	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	3:4:2:1:	4:2:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(COO)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5,5]C[5]C)(OH)(H)	C(C[5]C[5,5]C[5]C)(OC)(O)	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(C[6a]C[6a,6a]C[6a])(C[5]C[5,5]C[5]C)(OH)(H)	C(C[5]C[5,5]C[5]C)(OC)(O)	108.7260	0.000	1	108.7260	0.000	1	108.7260	0.000	1	110.2920	4.905	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	3:4:2:1:	4:2:1:	C[5]-4:C[5]-4:C-4:C-3:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HO)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HO)(COO){1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	C(C[5]C[5]2C)(OC)(O)	111.8580	0.000	1	111.8580	0.000	1	111.8580	0.000	1	110.2920	4.905	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	3:4:4:1:	4:2:1:	C[5]-4:C[5]-4:C-4:C-3:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]CH)(COO){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C(C[5]C[5]2C)(OC)(O)	110.2523	0.494	3	110.2523	0.244	3	110.2523	0.244	3	110.2523	0.244	3	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:O-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(CH3)(CHO)	C(C[5]C[5,5]C[5,6]C)(H)3	C(C[5]C[5,5]C[5,6]C)(H)(O)	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(C[5]C[5,5]C[5,6]C)(H)3	C(C[5]C[5,5]C[5,6]C)(H)(O)	107.8140	0.000	1	107.8140	0.000	1	107.8140	0.000	1	109.5692	1.194	5	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:O-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(CH3)(CHO)	C(C[5]C[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(H)(O)	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[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(H)(O)	110.5650	0.000	1	110.5650	0.000	1	110.5650	0.000	1	109.5692	1.194	5	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:O-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]O[6]2)(CH3)(CHO)	C(C[5]C[5,6]2C)(H)3	C(C[5]C[5,6]2C)(H)(O)	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(C[5]C[5,6]2C)(H)3	C(C[5]C[5,6]2C)(H)(O)	109.8870	0.000	1	109.8870	0.000	1	109.8870	0.000	1	109.5692	1.194	5	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:O-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CH3)(CHO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(H)(O)	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]2C)(H)3	C(C[5]C[5]2C)(H)(O)	109.2870	0.000	1	109.2870	0.000	1	109.7900	0.506	2	109.5692	1.194	5	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:H-1:O-1:	C[5](C[5]C[5]ReC)(C[5]C[5]HH)(CH3)(CHO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(H)(O)	C[5](C[5]C[5]ReC)(C[5]C[5]HH)(CH3)(CHO){1|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(H)(O)	110.2930	0.000	1	110.2930	0.000	1	109.7900	0.506	2	109.5692	1.194	5	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]2H)(C[5]C[5]HH)(CH3)(COO)	C(C[5]C[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(OH)(O)	C[5](C[5,5]C[5,5]2H)(C[5]C[5]HH)(CH3)(COO){3|H<1>,4|C<4>}	C(C[5]C[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(OH)(O)	106.4408	0.215	4	106.4408	0.046	4	108.0291	6.524	7	108.4984	5.043	28	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]HH)(CH3)(COO)	C(C[5]C[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(OC)(O)	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(C[5]C[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(OC)(O)	107.8620	0.000	1	107.8620	0.000	1	108.0291	6.524	7	108.4984	5.043	28	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(COO)	C(C[5]C[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(OC)(O)	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(C[5]C[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(OC)(O)	109.3370	0.000	1	109.3370	0.000	1	108.0291	6.524	7	108.4984	5.043	28	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(CH3)(COO)	C(C[5]C[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(OC)(O)	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(C[5]C[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(OC)(O)	113.2420	0.000	1	113.2420	0.000	1	108.0291	6.524	7	108.4984	5.043	28	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[5,5]-4:N[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]HH)(CH3)(COO)	C(C[5]C[5,5]N[5]C)(H)3	C(C[5]C[5,5]N[5]C)(OC)(O)	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(C[5]C[5,5]N[5]C)(H)3	C(C[5]C[5,5]N[5]C)(OC)(O)	110.1030	0.000	1	110.1030	0.000	1	110.1030	0.000	1	108.4984	5.043	28	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:F-1:F-1:F-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)(CF3)(COO)	C(C[5]C[5]2C)(F)3	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)(CF3)(COO){2|C<3>}	C(C[5]C[5]2C)(F)3	C(C[5]C[5]2C)(OC)(O)	105.0020	0.000	1	105.0020	0.000	1	105.0020	0.000	1	108.4984	5.043	28	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(CH3)(COO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OH)(O)	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(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OH)(O)	106.2330	0.000	1	106.2330	0.000	1	108.6219	4.217	18	108.4984	5.043	28	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)2(CH3)(COO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5,5]HH)2(CH3)(COO){2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OH)(O)	108.8050	1.519	2	108.8050	2.307	2	108.6219	4.217	18	108.4984	5.043	28	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(CH3)(COO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	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(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	115.1000	0.000	1	115.1000	0.000	1	108.6219	4.217	18	108.4984	5.043	28	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(COO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	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	C(C[5]C[5]2C)(OC)(O)	108.3080	0.000	1	108.3080	0.000	1	108.6219	4.217	18	108.4984	5.043	28	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(COO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OH)(O)	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	C(C[5]C[5]2C)(OH)(O)	108.2008	1.394	11	108.2008	1.944	11	108.6219	4.217	18	108.4984	5.043	28	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)(COO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)(COO){1|H<1>,4|C<3>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(OC)(O)	108.8675	0.177	2	108.8675	0.032	2	108.6219	4.217	18	108.4984	5.043	28	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:2:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:I-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CHHI)(COO)	C(C[5]C[5]2C)(H)2(I)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CHHI)(COO){1|S<4>,2|H<1>}	C(C[5]C[5]2C)(H)2(I)	C(C[5]C[5]2C)(OC)(O)	111.4520	0.000	1	111.4520	0.000	1	111.4520	0.000	1	108.4984	5.043	28	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CH3)(CCH)	C(C[5]C[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(CHH)(H)	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CH3)(CCH){2|C<3>,2|O<1>}	C(C[5]C[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(CHH)(H)	114.4380	0.000	1	112.1915	10.094	2	112.1915	10.094	2	110.2826	7.247	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CH3)(CCH)	C(C[5]C[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(CHH)(H)	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CH3)(CCH){2|C<4>,2|O<1>}	C(C[5]C[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(CHH)(H)	109.9450	0.000	1	112.1915	10.094	2	112.1915	10.094	2	110.2826	7.247	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C[5,6]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6]C[3,6]C[5,6]O)(C[5]O[5]HH)(CH3)(CCH)	C(C[5]C[5,6]C[5]C)(H)3	C(C[5]C[5,6]C[5]C)(CCC)(H)	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(C[5]C[5,6]C[5]C)(H)3	C(C[5]C[5,6]C[5]C)(CCC)(H)	110.2280	0.000	1	110.2280	0.000	1	109.3175	1.658	2	110.2826	7.247	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C[5,6]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]CH)(CH3)(CCH)	C(C[5]C[5,6]C[5]C)(H)3	C(C[5]C[5,6]C[5]C)(CCH)(H)	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[5,6]C[5]C)(H)3	C(C[5]C[5,6]C[5]C)(CCH)(H)	108.4070	0.000	1	108.4070	0.000	1	109.3175	1.658	2	110.2826	7.247	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CH3)(CCH)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CHH)(H)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CH3)(CCH){1|C<3>,1|H<1>,1|S<4>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CHH)(H)	112.6943	0.482	3	112.6943	0.233	3	111.8454	4.960	5	110.2826	7.247	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(CCH)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CC[6a]C)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(CCH){2|H<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CC[6a]C)(H)	107.9290	0.000	1	107.9290	0.000	1	111.8454	4.960	5	110.2826	7.247	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CN)(C[5]N[5]HH)(CH3)(CCH)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CHH)(H)	C[5](C[5]C[5]CN)(C[5]N[5]HH)(CH3)(CCH){1|C<3>,1|H<1>,1|S<4>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CHH)(H)	113.2150	0.000	1	113.2150	0.000	1	111.8454	4.960	5	110.2826	7.247	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(CNO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(NHH)(O)	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	C(C[5]C[5]2C)(NHH)(O)	106.8195	1.880	2	106.8195	3.535	2	106.8195	3.535	2	110.2826	7.247	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	C[5]-4:N[5]-4:C-4:C-3:	C[5]-4:F-1:F-1:F-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CF3)(CNO)	C(C[5]C[5]N[5]C)(F)3	C(C[5]C[5]N[5]C)(NHH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CF3)(CNO){4|H<1>}	C(C[5]C[5]N[5]C)(F)3	C(C[5]C[5]N[5]C)(NHH)(O)	107.7460	0.000	1	107.7460	0.000	1	107.7460	0.000	1	110.2826	7.247	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:3:1:	N[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	C[5](N[5]C[5]NiC)(C[5]C[5]HH)(CH3)(CNO)	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(NC[6a]Ni)(O)	C[5](N[5]C[5]NiC)(C[5]C[5]HH)(CH3)(CNO){4|H<1>}	C(C[5]C[5]N[5]C)(H)3	C(C[5]C[5]N[5]C)(NC[6a]Ni)(O)	110.0440	0.000	1	110.0440	0.000	1	110.0440	0.000	1	110.2826	7.247	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(CCO)	C(C[5]C[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(CCHH)(O)	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[5,5]C[5]C)(H)3	C(C[5]C[5,5]C[5]C)(CCHH)(O)	106.3370	0.000	1	106.3370	0.000	1	106.3370	0.000	1	108.4566	2.942	5	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C[5,6]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5,6]C[5]O[6]2)(C[5]C[5]CH)(CH3)(CCO)	C(C[5]C[5,6]C[5]C)(H)3	C(C[5]C[5,6]C[5]C)(CCCH)(O)	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[5,6]C[5]C)(H)3	C(C[5]C[5,6]C[5]C)(CCCH)(O)	109.1910	0.000	1	109.1910	0.000	1	109.7190	0.558	2	108.4566	2.942	5	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C[5,6]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(CCO)	C(C[5]C[5,6]C[5]C)(H)3	C(C[5]C[5,6]C[5]C)(CH3)(O)	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(C[5]C[5,6]C[5]C)(H)3	C(C[5]C[5,6]C[5]C)(CH3)(O)	110.2470	0.000	1	110.2470	0.000	1	109.7190	0.558	2	108.4566	2.942	5	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(CCO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CH3)(O)	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]2C)(H)3	C(C[5]C[5]2C)(CH3)(O)	109.5670	0.000	1	109.5670	0.000	1	108.2540	3.448	2	108.4566	2.942	5	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:4:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(CCO)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CC[5]HH)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(CCO){1|O<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CC[5]HH)(O)	106.9410	0.000	1	106.9410	0.000	1	108.2540	3.448	2	108.4566	2.942	5	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:1:1:1:	4:4:3:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)(CCC)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)(CCC){1|S<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CH3)(CHH)	108.1880	0.000	1	108.1880	0.000	1	108.1880	0.000	1	108.1880	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:2:1:1:	4:2:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO)(COO)	C(C[5]C[5]2C)(OC)(H)2	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO)(COO){1|H<1>,4|C<3>}	C(C[5]C[5]2C)(OC)(H)2	C(C[5]C[5]2C)(OC)(O)	106.4600	0.000	1	106.4600	0.000	1	106.4600	0.000	1	107.5765	2.493	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:2:1:1:	4:2:1:	N[5]-4:C[5]-4:C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](N[5]C[5]CoH)(C[5]C[5]HH)(CHHO)(COO)	C(C[5]C[5]N[5]C)(OH)(H)2	C(C[5]C[5]N[5]C)(OCo)(O)	C[5](N[5]C[5]CoH)(C[5]C[5]HH)(CHHO)(COO){4|H<1>}	C(C[5]C[5]N[5]C)(OH)(H)2	C(C[5]C[5]N[5]C)(OCo)(O)	108.6930	0.000	1	108.6930	0.000	1	108.6930	0.000	1	107.5765	2.493	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:2:2:1:	4:2:1:	N[5]-4:C[5]-4:C-4:C-3:	C[5]-4:O-2:O-2:H-1:	C[5]-4:O-2:O-1:	C[5](N[5]C[5]CoH)(C[5]C[5]HH)(CHOO)(COO)	C(C[5]C[5]N[5]C)(OH)2(H)	C(C[5]C[5]N[5]C)(OCo)(O)	C[5](N[5]C[5]CoH)(C[5]C[5]HH)(CHOO)(COO){4|H<1>}	C(C[5]C[5]N[5]C)(OH)2(H)	C(C[5]C[5]N[5]C)(OCo)(O)	107.1830	0.000	1	107.1830	0.000	1	107.1830	0.000	1	107.1830	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:3:1:1:	4:2:1:	C[5,5,6]-4:C[5]-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]HH)(CHHN)(COO)	C(C[5]C[5,5,6]C[5]C)(NOO)(H)2	C(C[5]C[5,5,6]C[5]C)(OC)(O)	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(C[5]C[5,5,6]C[5]C)(NOO)(H)2	C(C[5]C[5,5,6]C[5]C)(OC)(O)	107.6800	0.000	1	107.6800	0.000	1	107.6800	0.000	1	109.9852	1.925	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:3:1:1:	4:2:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-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(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,5]C[5]C)(OC)(O)	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(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5,5]C[5]C)(OC)(O)	110.2306	0.858	5	110.2306	0.736	5	110.2306	0.736	5	109.9852	1.925	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:3:1:1:	4:2:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHN)(COO)	C(C[5]C[5,5]C[5]C)(NOO)(H)2	C(C[5]C[5,5]C[5]C)(OC)(O)	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(C[5]C[5,5]C[5]C)(NOO)(H)2	C(C[5]C[5,5]C[5]C)(OC)(O)	109.2990	0.000	1	109.2990	0.000	1	109.2990	0.000	1	109.9852	1.925	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:3:1:1:	4:2:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(COO)	C(C[5]C[5]2C)(CCH)(H)2	C(C[5]C[5]2C)(OC)(O)	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]2C)(CCH)(H)2	C(C[5]C[5]2C)(OC)(O)	111.1890	0.000	1	111.1890	0.000	1	111.1890	0.000	1	109.9852	1.925	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:3:1:1:	4:2:1:	C[5]-4:N[5]-4:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]HH)(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]HH)(COO){4|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OH)(O)	111.2833	0.963	3	111.2833	0.928	3	111.2833	0.928	3	109.9852	1.925	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:3:1:1:	4:2:1:	N[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](N[5]C[5]PdH)(C[5]C[5]HH)(CC[6a]HH)(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OPd)(O)	C[5](N[5]C[5]PdH)(C[5]C[5]HH)(CC[6a]HH)(COO){4|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(OPd)(O)	108.3185	0.397	2	108.3185	0.157	2	108.3185	0.157	2	109.9852	1.925	13	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:3:1:1:	4:3:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CCHH)(CCH)	C(C[5]C[5,5]C[5]C)(COO)(H)2	C(C[5]C[5,5]C[5]C)(CHH)(H)	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(C[5]C[5,5]C[5]C)(COO)(H)2	C(C[5]C[5,5]C[5]C)(CHH)(H)	111.9670	0.000	1	111.9670	0.000	1	111.9670	0.000	1	111.9670	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:3:1:1:	4:4:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CCO)	C(C[5]C[5]2C)(CCH)(H)2	C(C[5]C[5]2C)(CC3)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CCO){1|C<3>,3|H<1>}	C(C[5]C[5]2C)(CCH)(H)2	C(C[5]C[5]2C)(CC3)(O)	107.3105	1.482	4	107.3105	2.196	4	107.3105	2.196	4	107.3105	2.196	4	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[5]-4:N[5]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO)	C(C[5]C[5]N[5]C)(CC[6a]HH)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO){1|C<4>,3|H<1>}	C(C[5]C[5]N[5]C)(CC[6a]HH)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	111.6950	0.000	1	111.6950	0.000	1	111.7095	0.000	2	111.7095	0.000	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[5]-4:N[5]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO)	C(C[5]C[5]N[5]C)(CHHS)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO){1|C<4>,3|H<1>}	C(C[5]C[5]N[5]C)(CHHS)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	111.7240	0.000	1	111.7240	0.000	1	111.7095	0.000	2	111.7095	0.000	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CCHH)(CCO)	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	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(C[5]C[5,5]C[5]C)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	111.2565	0.554	2	111.2565	0.307	2	109.8789	3.142	8	109.8789	3.142	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO)	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	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(C[5]C[5,5]C[5]C)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	109.6800	0.000	1	109.6800	0.000	1	109.8789	3.142	8	109.8789	3.142	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:O-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(C[5]C[5,5]C[5]C)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	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(C[5]C[5,5]C[5]C)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	107.7565	0.559	2	107.7565	0.313	2	109.8789	3.142	8	109.8789	3.142	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)(CCO)	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	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(C[5]C[5,5]C[5]C)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	112.6480	0.000	1	112.6480	0.000	1	109.8789	3.142	8	109.8789	3.142	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:O-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO)	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	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(C[5]C[5,5]C[5]C)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	109.3385	0.527	2	109.3385	0.278	2	109.8789	3.142	8	109.8789	3.142	8	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:4:2:1:	4:2:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[5]HO)(COO)	C(C[5]C[5,5]C[5]C)(C[5]C[5]2Fe)(OH)(H)	C(C[5]C[5,5]C[5]C)(OC)(O)	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(C[5]C[5,5]C[5]C)(C[5]C[5]2Fe)(OH)(H)	C(C[5]C[5,5]C[5]C)(OC)(O)	108.5760	0.000	1	108.5760	0.000	1	108.5760	0.000	1	108.5760	0.000	1	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[5,6]-4:C[5]-4:C-4:C-3:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(COO)	C(C[5]C[5,6]C[5]C)(CC[3]HH)(CH3)(H)	C(C[5]C[5,6]C[5]C)(OC)(O)	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(C[5]C[5,6]C[5]C)(CC[3]HH)(CH3)(H)	C(C[5]C[5,6]C[5]C)(OC)(O)	108.6835	0.848	2	108.6835	0.719	2	108.6835	0.719	2	108.6835	0.719	2	110.1379	5.182	585	110.1276	5.211	604
474	490	930	0:SP3_SP2_SP3	C[5]	C	C	5:4:3:4:	4:4:1:1:	3:4:3:	C[5]-5:C[5]-4:C-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[5]-4:C-3:	C[5](C[5]C[5]PdCH)(C[5]C[5]PdC)(CC[6a]C)(CCHH)	C(C[5]C[5]2C)(CH3)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)	C[5](C[5]C[5]PdCH)(C[5]C[5]PdC)(CC[6a]C)(CCHH){2|C<4>}	C(C[5]C[5]2C)(CH3)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)	110.0480	0.000	1	110.0480	0.000	1	110.0480	0.000	1	110.0480	0.000	1	110.1379	5.182	585	110.1276	5.211	604