490	362	727	0:SP3_SP2_SPD6	C	C[5x3,5x5,20x6]	C[5a]	6:3:2:1:	6:6:6:6:6:4:	4:3:3:	C[5x3,5x5,20x6]-6:C[5a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:C[5a]-3:N[5a]-3:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[5a]HO)	C[5a](CC[5x3,5x5,20x6]HO)(C[5a]C[5a]H)(N[5a]C[5a]H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[5a]HO){1|B<6>,5|H<1>}	C[5a](CC[5x3,5x5,20x6]HO)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	112.5570	0.000	1	112.5570	0.000	1	112.5570	0.000	1	112.5570	0.000	1	112.5570	0.000	1	112.5570	0.000	1
490	362	762	0:SP3_SP2_SPD6	C	C[5x3,3x5,11x6]	C[6]	6:3:1:1:	6:6:6:6:6:4:	4:3:3:	C[5x3,3x5,11x6]-6:C[6]-3:H-1:H-1:	B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-6:B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-6:B[5x3,5x5,5x6]-6:C-4:	C-4:C[6]-3:N[6]-3:	C(C[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2B[5x3,5x5,5x6])(C[6]C[6]N[6])(H)2	C[5x3,3x5,11x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]ReH)(B[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]ReH)(B[5x3,5x5,5x6]B[5x3,3x5,11x6]4H)(CC[6]HH)	C[6](CC[5x3,3x5,11x6]HH)(C[6]C[6]H)(N[6]C[6]C)	C(C[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2B[5x3,5x5,5x6])(C[6]C[6]N[6])(H)2	C[5x3,3x5,11x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]ReH)(B[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]ReH)(B[5x3,5x5,5x6]B[5x3,3x5,11x6]4H)(CC[6]HH){1|B<6>,4|H<1>}	C[6](CC[5x3,3x5,11x6]HH)(C[6]C[6]H)(N[6]C[6]C){1|C<3>,2|H<1>}	115.9720	0.000	1	115.9720	0.000	1	115.3050	0.890	2	115.3050	0.890	2	115.3050	0.890	2	113.1855	9.298	6
490	362	762	0:SP3_SP2_SPD6	C	C[5x3,3x5,11x6]	C[6]	6:3:1:1:	6:6:6:6:6:4:	4:3:3:	C[5x3,3x5,11x6]-6:C[6]-3:H-1:H-1:	B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-6:B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-6:B[5x3,5x5,5x6]-6:C-4:	C-4:C[6]-3:N[6]-3:	C(C[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2B[5x3,5x5,5x6])(C[6]C[6]N[6])(H)2	C[5x3,3x5,11x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]ReH)(B[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]ReH)(B[5x3,5x5,5x6]B[5x3,3x5,11x6]4H)(CC[6]HH)	C[6](CC[5x3,3x5,11x6]HH)(C[6]C[6]H)(N[6]C[6]H)	C(C[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2B[5x3,5x5,5x6])(C[6]C[6]N[6])(H)2	C[5x3,3x5,11x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]ReH)(B[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]ReH)(B[5x3,5x5,5x6]B[5x3,3x5,11x6]4H)(CC[6]HH){1|B<6>,4|H<1>}	C[6](CC[5x3,3x5,11x6]HH)(C[6]C[6]H)(N[6]C[6]H){1|C<3>,2|H<1>}	114.6380	0.000	1	114.6380	0.000	1	115.3050	0.890	2	115.3050	0.890	2	115.3050	0.890	2	113.1855	9.298	6
490	362	762	0:SP3_SP2_SPD6	C	C[5x3,5x5,20x6]	C[6]	6:3:1:1:	6:6:6:6:6:4:	4:3:3:	C[5x3,5x5,20x6]-6:C[6]-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:C[6]-3:N[6]-3:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]N[6])(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6]HH)	C[6](CC[5x3,5x5,20x6]HH)(C[6]C[6]H)(N[6]C[6]C)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]N[6])(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6]HH){1|B<6>,5|H<1>}	C[6](CC[5x3,5x5,20x6]HH)(C[6]C[6]H)(N[6]C[6]C){1|C<3>,2|H<1>}	113.6040	0.000	1	113.6040	0.000	1	113.6040	0.000	1	114.6875	2.348	2	112.1257	10.708	4	113.1855	9.298	6
490	362	762	0:SP3_SP2_SPD6	C	C[5x3,5x5,20x6]	C[6]	6:3:1:1:	6:6:6:6:6:4:	4:3:3:	C[5x3,5x5,20x6]-6:C[6]-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:C[6]-3:C[6]-3:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CC[6]HH)	C[6](CC[5x3,5x5,20x6]HH)(C[6]C[6]H)2	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CC[6]HH){1|B<6>,2|C<3>,5|H<1>}	C[6](CC[5x3,5x5,20x6]HH)(C[6]C[6]H)2{1|C<2>,2|H<1>}	115.7710	0.000	1	115.7710	0.000	1	115.7710	0.000	1	114.6875	2.348	2	112.1257	10.708	4	113.1855	9.298	6
490	362	762	0:SP3_SP2_SPD6	C	C[5x3,5x5,20x6]	C[6]	6:3:2:1:	6:6:6:6:6:4:	4:3:3:	C[5x3,5x5,20x6]-6:C[6]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:C[6]-3:C[6]-3:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]2)(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6]HO)	C[6](CC[5x3,5x5,20x6]HO)(C[6]C[6]H)(C[6]N[6]H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]2)(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6]HO){1|B<6>,5|H<1>}	C[6](CC[5x3,5x5,20x6]HO)(C[6]C[6]H)(C[6]N[6]H){1|Co<4>,1|C<3>,1|H<1>}	110.8920	0.000	1	110.8920	0.000	1	110.8920	0.000	1	109.5640	3.527	2	112.1257	10.708	4	113.1855	9.298	6
490	362	762	0:SP3_SP2_SPD6	C	C[5x3,5x5,20x6]	C[6]	6:3:2:1:	6:6:6:6:6:4:	4:3:3:	C[5x3,5x5,20x6]-6:C[6]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:N[6]-3:C[6]-3:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]N[6])(OCo)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6]HO)	C[6](CC[5x3,5x5,20x6]HO)(N[6]C[6]Co)(C[6]C[6]H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]N[6])(OCo)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6]HO){1|B<6>,5|H<1>}	C[6](CC[5x3,5x5,20x6]HO)(N[6]C[6]Co)(C[6]C[6]H){1|C<3>,2|H<1>}	108.2360	0.000	1	108.2360	0.000	1	108.2360	0.000	1	109.5640	3.527	2	112.1257	10.708	4	113.1855	9.298	6
490	362	790	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	Cl	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:Cl-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(Cl)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]ClH)	Cl(CC[5x3,5x5,20x6]C[6a]H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(Cl)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]ClH){1|B<6>,5|H<1>}	Cl(CC[5x3,5x5,20x6]C[6a]H)	111.7380	0.000	1	111.7380	0.000	1	111.7380	0.000	1	111.7380	0.000	1	111.7380	0.000	1	111.7380	0.000	1
490	362	813	0:SP3_SP2_SPD6	C	C[3,3,4,4]	N[5a]	6:3:1:1:	4:3:3:3:2:4:	3:4:3:	C[3,3,4,4]-6:N[5a]-3:H-1:H-1:	C[3x4]-4:C[3x4]-3:O[3,3]-3:O[3]-3:H[3]-2:C-4:	C[5a,6a]-3:C-4:C[5a]-3:	C(C[3,3,4,4]C[3x4]2O[3,3]H[3]O[3])(N[5a]C[5a,6a]C[5a])(H)2	C[3,3,4,4](C[3x4]N[4,4,6]H[4,4]H)(C[3x4]N[4,4,6]H[4,4])(O[3,3]H[3]O[3])(O[3]O[3,3]H)(H[3]O[3,3])(CN[5a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(CC[3,3,4,4]HH)(C[5a]N[5a]N)	C(C[3,3,4,4]C[3x4]2O[3,3]H[3]O[3])(N[5a]C[5a,6a]C[5a])(H)2	C[3,3,4,4](C[3x4]N[4,4,6]H[4,4]H)(C[3x4]N[4,4,6]H[4,4])(O[3,3]H[3]O[3])(O[3]O[3,3]H)(H[3]O[3,3])(CN[5a]HH){2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(CC[3,3,4,4]HH)(C[5a]N[5a]N){1|O<1>,2|N<3>}	111.6270	0.000	1	111.6270	0.000	1	111.6270	0.000	1	111.6270	0.000	1	111.6270	0.000	1	111.6270	0.000	1
490	362	880	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	Si	6:4:1:1:	6:6:6:6:6:4:	4:3:4:4:	C[5x3,5x5,20x6]-6:Si-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:C[6a]-3:C-4:C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SiC[6a]CC)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CSiHH)	Si(CC[5x3,5x5,20x6]HH)(C[6a]C[6a]2)(CH3)2	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SiC[6a]CC)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CSiHH){1|B<6>,1|C<4>,4|H<1>}	Si(CC[5x3,5x5,20x6]HH)(C[6a]C[6a]2)(CH3)2	121.8470	0.511	2	121.8470	0.261	2	121.8470	0.261	2	121.8470	0.261	2	121.6028	0.180	4	121.6028	0.180	4
490	362	880	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	Si	6:4:1:1:	6:6:6:6:6:4:	4:4:4:2:	C[5x3,5x5,20x6]-6:Si-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:C-4:C-4:O-2:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SiCCO)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CSiHH)	Si(CC[5x3,5x5,20x6]HH)(CH3)2(OH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SiCCO)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CSiHH){1|B<6>,1|C<4>,4|H<1>}	Si(CC[5x3,5x5,20x6]HH)(CH3)2(OH)	121.3585	0.199	2	121.3585	0.039	2	121.3585	0.039	2	121.3585	0.039	2	121.6028	0.180	4	121.6028	0.180	4
490	362	892	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	N	6:4:1:1:	6:6:6:6:6:4:	4:4:1:1:	C[5x3,5x5,20x6]-6:N-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:C[6]-4:H-1:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NC[6]HH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHN)	N(CC[5x3,5x5,20x6]HH)(C[6]C[6,6]C[6]H)(H)2	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NC[6]HH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHN){1|B<6>,5|H<1>}	N(CC[5x3,5x5,20x6]HH)(C[6]C[6,6]C[6]H)(H)2	113.1670	0.000	1	113.1670	0.000	1	113.1670	0.000	1	113.1670	0.000	1	117.8783	16.651	3	117.8783	16.651	3
490	362	892	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	N	6:4:1:1:	6:6:6:6:6:4:	4:4:4:4:	C[5x3,5x5,20x6]-6:N-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:C-4:C-4:C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NC3)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHN)	N(CC[5x3,5x5,20x6]HH)(CH3)3	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NC3)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHN){1|B<6>,5|H<1>}	N(CC[5x3,5x5,20x6]HH)(CH3)3	120.2340	0.089	2	120.2340	0.008	2	120.2340	0.008	2	120.2340	0.008	2	117.8783	16.651	3	117.8783	16.651	3
490	362	893	0:SP3_SP2_SPD6	C	C[5x3,5x5,20x6]	O	6:2:1:1:	6:6:6:6:6:4:	4:3:	C[5x3,5x5,20x6]-6:O-2:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:C[6a]-3:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(OC[6a])(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHO)	O(CC[5x3,5x5,20x6]HH)(C[6a]C[6a]2)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(OC[6a])(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHO){1|B<6>,5|H<1>}	O(CC[5x3,5x5,20x6]HH)(C[6a]C[6a]2)	108.0270	0.000	1	108.0270	0.000	1	108.0270	0.000	1	108.0270	0.000	1	109.1110	2.350	2	109.1110	2.350	2
490	362	893	0:SP3_SP2_SPD6	C	C[5x3,5x5,20x6]	O	6:3:2:1:	6:6:6:6:6:4:	4:3:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:C-3:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]2)(OC)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5(CC[6a]HO)	O(CC[5x3,5x5,20x6]C[6a]H)(CC[5,5,6]O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]2)(OC)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5(CC[6a]HO){1|C<6>,5|H<1>}	O(CC[5x3,5x5,20x6]C[6a]H)(CC[5,5,6]O)	110.1950	0.000	1	110.1950	0.000	1	110.1950	0.000	1	110.1950	0.000	1	109.1110	2.350	2	109.1110	2.350	2
490	362	893	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	O	6:2:1:1:	6:6:6:6:6:4:	4:4:	C[5x3,5x5,20x6]-6:O-2:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(OC)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CHHO)	O(CC[5x3,5x5,20x6]HH)(CH3)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(OC)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CHHO){1|B<6>,5|H<1>}	O(CC[5x3,5x5,20x6]HH)(CH3)	111.6780	3.151	2	111.6780	9.928	2	111.6780	9.928	2	109.9783	8.414	4	109.4166	3.766	29	109.4166	3.766	29
490	362	893	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	O	6:2:1:1:	6:6:6:6:6:4:	4:4:	C[5x3,5x5,20x6]-6:O-2:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:S-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(OS)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CHHO)	O(CC[5x3,5x5,20x6]HH)(SCOO)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(OS)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CHHO){1|B<6>,5|H<1>}	O(CC[5x3,5x5,20x6]HH)(SCOO)	108.2785	1.938	2	108.2785	3.757	2	108.2785	3.757	2	109.9783	8.414	4	109.4166	3.766	29	109.4166	3.766	29
490	362	893	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	O	6:3:2:1:	6:6:6:6:6:4:	4:1:	C[5x3,5x5,20x6]-6:C[5a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[5a]HO)	O(CC[5x3,5x5,20x6]C[5a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[5a]HO){1|B<6>,5|H<1>}	O(CC[5x3,5x5,20x6]C[5a]H)(H)	107.4350	0.000	1	107.4350	0.000	1	107.4350	0.000	1	109.5683	2.806	23	109.4166	3.766	29	109.4166	3.766	29
490	362	893	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	O	6:3:2:1:	6:6:6:6:6:4:	4:1:	C[5x3,5x5,20x6]-6:C[6]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]2)(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6]HO)	O(CC[5x3,5x5,20x6]C[6]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]2)(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6]HO){1|B<6>,5|H<1>}	O(CC[5x3,5x5,20x6]C[6]H)(H)	106.7080	0.000	1	106.7080	0.000	1	106.7080	0.000	1	109.5683	2.806	23	109.4166	3.766	29	109.4166	3.766	29
490	362	893	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	O	6:3:2:1:	6:6:6:6:6:4:	4:1:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]N[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CC[6a]HO)	O(CC[5x3,5x5,20x6]C[6a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]N[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CC[6a]HO){1|B<6>,5|H<1>}	O(CC[5x3,5x5,20x6]C[6a]H)(H)	110.3925	0.990	4	110.3925	0.980	4	109.5486	1.661	7	109.5683	2.806	23	109.4166	3.766	29	109.4166	3.766	29
490	362	893	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	O	6:3:2:1:	6:6:6:6:6:4:	4:1:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]N[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5(CC[6a]HO)	O(CC[5x3,5x5,20x6]C[6a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]N[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5(CC[6a]HO){1|C<6>,5|H<1>}	O(CC[5x3,5x5,20x6]C[6a]H)(H)	108.4233	0.434	3	108.4233	0.188	3	109.5486	1.661	7	109.5683	2.806	23	109.4166	3.766	29	109.4166	3.766	29
490	362	893	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	O	6:3:2:1:	6:6:6:6:6:4:	4:1:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a,6a]C[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6a]HO)	O(CC[5x3,5x5,20x6]C[6a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a,6a]C[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6a]HO){1|B<6>,5|H<1>}	O(CC[5x3,5x5,20x6]C[6a]H)(H)	106.0000	0.000	1	106.0000	0.000	1	109.9349	2.859	14	109.5683	2.806	23	109.4166	3.766	29	109.4166	3.766	29
490	362	893	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	O	6:3:2:1:	6:6:6:6:6:4:	4:1:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]HO)	O(CC[5x3,5x5,20x6]C[6a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]HO){1|B<6>,5|H<1>}	O(CC[5x3,5x5,20x6]C[6a]H)(H)	109.4280	1.550	3	109.4280	2.403	3	109.9349	2.859	14	109.5683	2.806	23	109.4166	3.766	29	109.4166	3.766	29
490	362	893	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	O	6:3:2:1:	6:6:6:6:6:4:	4:1:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6a]HO)	O(CC[5x3,5x5,20x6]C[6a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6a]HO){1|B<6>,5|H<1>}	O(CC[5x3,5x5,20x6]C[6a]H)(H)	110.8490	0.335	2	110.8490	0.112	2	109.9349	2.859	14	109.5683	2.806	23	109.4166	3.766	29	109.4166	3.766	29
490	362	893	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	O	6:3:2:1:	6:6:6:6:6:4:	4:1:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]HO)	O(CC[5x3,5x5,20x6]C[6a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]HO){1|B<6>,5|H<1>}	O(CC[5x3,5x5,20x6]C[6a]H)(H)	111.2477	0.357	3	111.2477	0.127	3	109.9349	2.859	14	109.5683	2.806	23	109.4166	3.766	29	109.4166	3.766	29
490	362	893	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	O	6:3:2:1:	6:6:6:6:6:4:	4:1:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6a]HO)	O(CC[5x3,5x5,20x6]C[6a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6a]HO){1|B<6>,5|H<1>}	O(CC[5x3,5x5,20x6]C[6a]H)(H)	109.8726	1.489	5	109.8726	2.219	5	109.9349	2.859	14	109.5683	2.806	23	109.4166	3.766	29	109.4166	3.766	29
490	362	893	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	O	6:4:2:1:	6:6:6:6:6:4:	4:4:	C[5x3,5x5,20x6]-6:C-4:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CH3)(OC)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]C[6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHO)	O(CC[5x3,5x5,20x6]CH)(CCHH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CH3)(OC)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]C[6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHO){1|B<6>,2|C<3>,5|H<1>}	O(CC[5x3,5x5,20x6]CH)(CCHH)	106.8820	0.000	1	106.8820	0.000	1	106.5485	0.222	2	106.5485	0.222	2	109.4166	3.766	29	109.4166	3.766	29
490	362	893	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	O	6:4:2:1:	6:6:6:6:6:4:	4:4:	C[5x3,5x5,20x6]-6:C-4:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CH3)(OC)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHO)	O(CC[5x3,5x5,20x6]CH)(CCHH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CH3)(OC)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHO){1|B<6>,1|I<1>,4|H<1>}	O(CC[5x3,5x5,20x6]CH)(CCHH)	106.2150	0.000	1	106.2150	0.000	1	106.5485	0.222	2	106.5485	0.222	2	109.4166	3.766	29	109.4166	3.766	29
490	362	930	0:SP3_SP2_SPD6	C	C[3]	C	6:4:3:1:	5:5:4:1:1:1:	4:2:1:	C[3]-6:C-4:C-3:H-1:	C[3]-5:C[3]-5:C-4:H-1:H-1:H-1:	C-4:O-2:O-1:	C(C[3]C[3]2H3)(CH3)(COO)(H)	C[3](C[3]C[3]H3)2(CCCH)(H)3	C(CC[3]CH)(OC[6])(O)	C(C[3]C[3]2H3)(CH3)(COO)(H)	C[3](C[3]C[3]H3)2(CCCH)(H)3	C(CC[3]CH)(OC[6])(O)	112.2910	0.000	1	112.2910	0.000	1	112.2910	0.000	1	112.2910	0.000	1	112.2910	0.000	1	114.2091	3.824	10
490	362	930	0:SP3_SP2_SPD6	C	C[5x3,5x5,20x6]	C	6:3:1:1:	6:6:6:6:6:4:	4:3:1:	C[5x3,5x5,20x6]-6:C-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:C-3:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHH)	C(CC[5x3,5x5,20x6]HH)(CCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHH){1|B<6>,5|H<1>}	C(CC[5x3,5x5,20x6]HH)(CCH)(H)	113.5580	0.000	1	113.5580	0.000	1	113.5580	0.000	1	114.1706	4.689	7	114.4222	3.791	9	114.2091	3.824	10
490	362	930	0:SP3_SP2_SPD6	C	C[5x3,5x5,20x6]	C	6:3:1:1:	6:6:6:6:6:4:	4:3:1:	C[5x3,5x5,20x6]-6:C-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:N-3:O-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CNO)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]N)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHH)	C(CC[5x3,5x5,20x6]HH)(NCH)(O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CNO)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]N)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHH){1|B<6>,5|H<1>}	C(CC[5x3,5x5,20x6]HH)(NCH)(O)	113.4996	1.563	5	113.4996	2.442	5	113.4996	2.442	5	114.1706	4.689	7	114.4222	3.791	9	114.2091	3.824	10
490	362	930	0:SP3_SP2_SPD6	C	C[5x3,5x5,20x6]	C	6:3:1:1:	6:6:6:6:6:4:	4:3:1:	C[5x3,5x5,20x6]-6:C-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:N[5]-3:O-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CN[5]O)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]N)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHH)	C(CC[5x3,5x5,20x6]HH)(N[5]C[5]2)(O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CN[5]O)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]N)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHH){1|B<6>,5|H<1>}	C(CC[5x3,5x5,20x6]HH)(N[5]C[5]2)(O)	118.1380	0.000	1	118.1380	0.000	1	118.1380	0.000	1	114.1706	4.689	7	114.4222	3.791	9	114.2091	3.824	10
490	362	930	0:SP3_SP2_SPD6	C	C[5x3,5x5,20x6]	C	6:3:3:1:	6:6:6:6:6:4:	4:3:1:	C[5x3,5x5,20x6]-6:C-3:C-3:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:C-3:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCH)2(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5(CCCH)	C(CC[5x3,5x5,20x6]CH)(CCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCH)2(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5(CCCH){1|C<6>,5|H<1>}	C(CC[5x3,5x5,20x6]CH)(CCH)(H)	115.3030	0.450	2	115.3030	0.202	2	115.3030	0.202	2	115.3030	0.202	2	114.4222	3.791	9	114.2091	3.824	10
490	362	941	0:SP3_SP2_SPD6	C	C[5x3,5x5,20x6]	N	6:3:2:1:	6:6:6:6:6:4:	4:3:	C[5x3,5x5,20x6]-6:C[6a]-3:N-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:C[6]-3:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(NC[6])(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4O)(CC[6a]HN)	N(CC[5x3,5x5,20x6]C[6a]H)(C[6]C[6]2)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(NC[6])(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4O)(CC[6a]HN){1|B<6>,5|H<1>}	N(CC[5x3,5x5,20x6]C[6a]H)(C[6]C[6]2)	111.9360	0.000	1	111.9360	0.000	1	111.9360	0.000	1	111.9360	0.000	1	111.9360	0.000	1	111.9360	0.000	1
490	362	945	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	P	6:3:1:1:	6:6:6:6:6:4:	4:3:3:	C[5x3,5x5,20x6]-6:P-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(PC[6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4Sn)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CHHP)	P(CC[5x3,5x5,20x6]HH)(C[6a]C[6a]2)2	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(PC[6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4Sn)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CHHP){1|B<6>,5|H<1>}	P(CC[5x3,5x5,20x6]HH)(C[6a]C[6a]2)2	114.7390	0.000	1	114.7390	0.000	1	114.7390	0.000	1	114.7390	0.000	1	114.7390	0.000	1	114.7390	0.000	1
490	362	951	0:SP3_SP-NON_SPD6	C	C[3,3,4,4]	H	6:3:1:1:	4:3:3:3:2:4:	4:	C[3,3,4,4]-6:N[5a]-3:H-1:H-1:	C[3x4]-4:C[3x4]-3:O[3,3]-3:O[3]-3:H[3]-2:C-4:	C-4:	C(C[3,3,4,4]C[3x4]2O[3,3]H[3]O[3])(N[5a]C[5a,6a]C[5a])(H)2	C[3,3,4,4](C[3x4]N[4,4,6]H[4,4]H)(C[3x4]N[4,4,6]H[4,4])(O[3,3]H[3]O[3])(O[3]O[3,3]H)(H[3]O[3,3])(CN[5a]HH)	H(CC[3,3,4,4]N[5a]H)	C(C[3,3,4,4]C[3x4]2O[3,3]H[3]O[3])(N[5a]C[5a,6a]C[5a])(H)2	C[3,3,4,4](C[3x4]N[4,4,6]H[4,4]H)(C[3x4]N[4,4,6]H[4,4])(O[3,3]H[3]O[3])(O[3]O[3,3]H)(H[3]O[3,3])(CN[5a]HH){2|C<4>}	H(CC[3,3,4,4]N[5a]H)	109.0095	0.101	2	109.0095	0.010	2	109.0095	0.010	2	109.0095	0.010	2	109.0095	0.010	2	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[3,3]	H	6:4:1:1:	5:8:2:4:1:1:	4:	C[3,3]-6:C-4:H-1:H-1:	C[3,3]-5:C[3,3]-8:H[3]-2:C-4:H-1:H-1:	C-4:	C(C[3,3]C[3,3]2H[3]HH)(CH3)(H)2	C[3,3](C[3,3]C[3,3]H[3]HH)(C[3,3]C[3,3]3H4)(H[3]C[3,3])(CCHH)(H)2	H(CC[3,3]CH)	C(C[3,3]C[3,3]2H[3]HH)(CH3)(H)2	C[3,3](C[3,3]C[3,3]H[3]HH)(C[3,3]C[3,3]3H4)(H[3]C[3,3])(CCHH)(H)2{1|C<4>,1|H<2>,4|H<1>}	H(CC[3,3]CH)	109.3075	0.015	2	109.3075	0.000	2	109.3075	0.000	2	109.3075	0.000	2	109.3075	0.000	2	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[3]	H	6:1:1:1:	5:2:4:2:1:1:	4:	C[3]-6:H-1:H-1:H-1:	C[3]-5:H[3]-2:C-4:O-2:H-1:H-1:	C-4:	C(C[3]C[3]H[3]HHO)(H)3	C[3](C[3]H[3]H3)(H[3]C[3])(CH3)(OC)(H)2	H(CC[3]HH)	C(C[3]C[3]H[3]HHO)(H)3	C[3](C[3]H[3]H3)(H[3]C[3])(CH3)(OC)(H)2	H(CC[3]HH)	109.3300	0.741	3	109.3300	0.550	3	109.3300	0.550	3	109.3300	0.550	3	107.9733	7.730	4	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[3]	H	6:4:3:1:	5:5:4:1:1:1:	4:	C[3]-6:C-4:C-3:H-1:	C[3]-5:C[3]-5:C-4:H-1:H-1:H-1:	C-4:	C(C[3]C[3]2H3)(CH3)(COO)(H)	C[3](C[3]C[3]H3)2(CCCH)(H)3	H(CC[3]CC)	C(C[3]C[3]2H3)(CH3)(COO)(H)	C[3](C[3]C[3]H3)2(CCCH)(H)3	H(CC[3]CC)	103.9030	0.000	1	103.9030	0.000	1	103.9030	0.000	1	103.9030	0.000	1	107.9733	7.730	4	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[3x3]	H	6:1:1:1:	6:4:2:2:4:1:	4:	C[3x3]-6:H-1:H-1:H-1:	C[3x3]-6:C[3]-4:H[3]-2:H[3]-2:C-4:H-1:	C-4:	C(C[3x3]C[3x3]C[3]H[3]2H)(H)3	C[3x3](C[3x3]C[3]H[3]2CH)(C[3]C[3x3]HH)(H[3]C[3x3])2(CH3)(H)	H(CC[3x3]HH)	C(C[3x3]C[3x3]C[3]H[3]2H)(H)3	C[3x3](C[3x3]C[3]H[3]2CH)(C[3]C[3x3]HH)(H[3]C[3x3])2(CH3)(H)	H(CC[3x3]HH)	109.4823	0.277	6	109.4823	0.077	6	109.4823	0.077	6	109.4823	0.077	6	109.4823	0.077	6	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,3x5,11x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,3x5,11x6]-6:H-1:H-1:H-1:	B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-6:B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-6:B[5x3,5x5,5x6]-6:C-4:	C-4:	C(C[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2B[5x3,5x5,5x6])(H)3	C[5x3,3x5,11x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]IrH)(B[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]IrH)(B[5x3,5x5,5x6]B[5x3,3x5,11x6]4H)(CH3)	H(CC[5x3,3x5,11x6]HH)	C(C[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2B[5x3,5x5,5x6])(H)3	C[5x3,3x5,11x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]IrH)(B[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]IrH)(B[5x3,5x5,5x6]B[5x3,3x5,11x6]4H)(CH3){1|B<6>,1|C<4>,1|S<3>,2|H<1>}	H(CC[5x3,3x5,11x6]HH)	109.4430	0.038	3	109.4616	0.001	5	109.4725	0.003	11	109.4674	0.003	14	109.0545	0.626	20	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,3x5,11x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,3x5,11x6]-6:H-1:H-1:H-1:	B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-6:B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-6:B[5x3,5x5,5x6]-6:C-4:	C-4:	C(C[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2B[5x3,5x5,5x6])(H)3	C[5x3,3x5,11x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]IrH)(B[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]IrH)(B[5x3,5x5,5x6]B[5x3,3x5,11x6]4H)(CH3)	H(CC[5x3,3x5,11x6]HH)	C(C[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2B[5x3,5x5,5x6])(H)3	C[5x3,3x5,11x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]IrH)(B[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]IrH)(B[5x3,5x5,5x6]B[5x3,3x5,11x6]4H)(CH3){1|Ir<7>,1|B<6>,1|C<4>,2|H<1>}	H(CC[5x3,3x5,11x6]HH)	109.4895	0.011	2	109.4616	0.001	5	109.4725	0.003	11	109.4674	0.003	14	109.0545	0.626	20	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,3x5,11x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,3x5,11x6]-6:H-1:H-1:H-1:	B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-6:B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-6:B[5x3,5x5,5x6]-6:C-4:	C-4:	C(C[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2B[5x3,5x5,5x6])(H)3	C[5x3,3x5,11x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]IrH)(B[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]IrS)(B[5x3,5x5,5x6]B[5x3,3x5,11x6]4H)(CH3)	H(CC[5x3,3x5,11x6]HH)	C(C[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2B[5x3,5x5,5x6])(H)3	C[5x3,3x5,11x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]IrH)(B[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]IrS)(B[5x3,5x5,5x6]B[5x3,3x5,11x6]4H)(CH3){1|B<6>,1|C<4>,3|H<1>}	H(CC[5x3,3x5,11x6]HH)	109.4817	0.066	6	109.4817	0.004	6	109.4725	0.003	11	109.4674	0.003	14	109.0545	0.626	20	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,3x5,11x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,3x5,11x6]-6:H-1:H-1:H-1:	B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-6:B[5x3,3x5,11x6]-6:C[3x3,3x5,12x6]-6:B[5x3,5x5,5x6]-6:C-4:	C-4:	C(C[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6])(H)3	C[5x3,3x5,11x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]IrH)(B[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]B[5x3,5x5,5x6]H)(C[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]IrC)(B[5x3,5x5,5x6]B[5x3,3x5,11x6]4H)(CH3)	H(CC[5x3,3x5,11x6]HH)	C(C[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6])(H)3	C[5x3,3x5,11x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]IrH)(B[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]B[5x3,5x5,5x6]H)(C[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]IrC)(B[5x3,5x5,5x6]B[5x3,3x5,11x6]4H)(CH3){1|B<6>,4|H<1>}	H(CC[5x3,3x5,11x6]HH)	109.4483	0.041	3	109.4483	0.002	3	109.4483	0.002	3	109.4674	0.003	14	109.0545	0.626	20	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,3x5,11x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,3x5,11x6]-6:C[6]-3:H-1:H-1:	B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-6:B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-6:B[5x3,5x5,5x6]-6:C-4:	C-4:	C(C[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2B[5x3,5x5,5x6])(C[6]C[6]N[6])(H)2	C[5x3,3x5,11x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]ReH)(B[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]ReH)(B[5x3,5x5,5x6]B[5x3,3x5,11x6]4H)(CC[6]HH)	H(CC[5x3,3x5,11x6]C[6]H)	C(C[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2B[5x3,5x5,5x6])(C[6]C[6]N[6])(H)2	C[5x3,3x5,11x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]ReH)(B[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]ReH)(B[5x3,5x5,5x6]B[5x3,3x5,11x6]4H)(CC[6]HH){1|B<6>,4|H<1>}	H(CC[5x3,3x5,11x6]C[6]H)	107.9197	1.089	4	107.9197	1.186	4	107.9197	1.186	4	107.9197	1.186	4	109.0545	0.626	20	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,3x5,11x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,3x5,11x6]-6:C-4:H-1:H-1:	B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-6:B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-6:B[5x3,5x5,5x6]-6:C-4:	C-4:	C(C[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2B[5x3,5x5,5x6])(CN[5]HH)(H)2	C[5x3,3x5,11x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]RhH)(B[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]RhH)(B[5x3,5x5,5x6]B[5x3,3x5,11x6]4H)(CCHH)	H(CC[5x3,3x5,11x6]CH)	C(C[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2B[5x3,5x5,5x6])(CN[5]HH)(H)2	C[5x3,3x5,11x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]C[3x3,3x5,12x6]RhH)(B[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]RhH)(B[5x3,5x5,5x6]B[5x3,3x5,11x6]4H)(CCHH){1|B<6>,4|H<1>}	H(CC[5x3,3x5,11x6]CH)	108.4345	0.018	2	108.4345	0.000	2	108.4345	0.000	2	108.4345	0.000	2	109.0545	0.626	20	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,4x5,16x6]	H	6:1:1:1:	6:6:6:6:7:4:	4:	C[5x3,4x5,16x6]-6:H-1:H-1:H-1:	B[5x3,4x5,16x6]-6:B[5x3,4x5,16x6]-6:B[5x3,4x5,16x6]-6:B[5x3,4x5,16x6]-6:B[6x3,6x5,36x6]-7:C-4:	C-4:	C(C[5x3,4x5,16x6]B[5x3,4x5,16x6]4B[6x3,6x5,36x6])(H)3	C[5x3,4x5,16x6](B[5x3,4x5,16x6]B[5x3,4x5,16x6]2B[6x3,6x5,36x6]C[5x3,4x5,16x6]H)2(B[5x3,4x5,16x6]B[5x3,4x5,16x6]3B[6x3,6x5,36x6]H)2(B[6x3,6x5,36x6]B[5x3,4x5,16x6]5H)(CH3)	H(CC[5x3,4x5,16x6]HH)	C(C[5x3,4x5,16x6]B[5x3,4x5,16x6]4B[6x3,6x5,36x6])(H)3	C[5x3,4x5,16x6](B[5x3,4x5,16x6]B[5x3,4x5,16x6]2B[6x3,6x5,36x6]C[5x3,4x5,16x6]H)2(B[5x3,4x5,16x6]B[5x3,4x5,16x6]3B[6x3,6x5,36x6]H)2(B[6x3,6x5,36x6]B[5x3,4x5,16x6]5H)(CH3){1|C<4>,2|B<6>,5|H<1>}	H(CC[5x3,4x5,16x6]HH)	109.4660	0.041	3	109.4660	0.002	3	109.4660	0.002	3	109.4660	0.002	3	109.4660	0.002	3	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5,5,5x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5,5,5x6]-6:H-1:H-1:H-1:	B[4x3,4,5,5,8x6]-6:B[5x3,3x5,4x6]-6:B[5x3,3x5,6,6]-6:B[3x3,5,5,8x6]-6:B[3x3,5,6x6]-6:C-4:	C-4:	C(C[5x3,5,5,5x6]B[4x3,4,5,5,8x6]B[3x3,5,5,8x6]B[5x3,3x5,4x6]B[5x3,3x5,6,6]B[3x3,5,6x6])(H)3	C[5x3,5,5,5x6](B[4x3,4,5,5,8x6]B[4x3,4,5,5,8x6]B[5x3,3x5,4x6]B[3x3,5,6x6]C[3,4,3x6]H)(B[5x3,3x5,4x6]B[4x3,4,5,5,8x6]2B[5x3,3x5,6,6]B[5x3,5,5,5x6]H)(B[5x3,3x5,6,6]B[3x3,5,5,8x6]2B[5x3,3x5,4x6]B[5x3,5,5,5x6]H)(B[3x3,5,5,8x6]B[3x3,5,5,8x6]B[5x3,3x5,6,6]B[3x3,5,6x6]CoH)(B[3x3,5,6x6]B[4x3,4,5,5,8x6]B[3x3,5,5,8x6]C[3,4,3x6]CoH)(CH3)	H(CC[5x3,5,5,5x6]HH)	C(C[5x3,5,5,5x6]B[4x3,4,5,5,8x6]B[3x3,5,5,8x6]B[5x3,3x5,4x6]B[5x3,3x5,6,6]B[3x3,5,6x6])(H)3	C[5x3,5,5,5x6](B[4x3,4,5,5,8x6]B[4x3,4,5,5,8x6]B[5x3,3x5,4x6]B[3x3,5,6x6]C[3,4,3x6]H)(B[5x3,3x5,4x6]B[4x3,4,5,5,8x6]2B[5x3,3x5,6,6]B[5x3,5,5,5x6]H)(B[5x3,3x5,6,6]B[3x3,5,5,8x6]2B[5x3,3x5,4x6]B[5x3,5,5,5x6]H)(B[3x3,5,5,8x6]B[3x3,5,5,8x6]B[5x3,3x5,6,6]B[3x3,5,6x6]CoH)(B[3x3,5,6x6]B[4x3,4,5,5,8x6]B[3x3,5,5,8x6]C[3,4,3x6]CoH)(CH3){1|B<5>,1|B<6>,1|C<4>,3|H<1>}	H(CC[5x3,5,5,5x6]HH)	109.4313	0.050	3	109.4493	0.002	6	109.4493	0.002	6	109.4493	0.002	6	109.4493	0.002	6	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5,5,5x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5,5,5x6]-6:H-1:H-1:H-1:	B[4x3,4,5,5,8x6]-6:B[5x3,3x5,4x6]-6:B[5x3,3x5,6,6]-6:B[3x3,5,5,8x6]-6:B[3x3,5,6x6]-6:C-4:	C-4:	C(C[5x3,5,5,5x6]B[4x3,4,5,5,8x6]B[3x3,5,5,8x6]B[5x3,3x5,4x6]B[5x3,3x5,6,6]B[3x3,5,6x6])(H)3	C[5x3,5,5,5x6](B[4x3,4,5,5,8x6]B[4x3,4,5,5,8x6]B[5x3,3x5,4x6]B[3x3,5,6x6]C[3,4,3x6]H)(B[5x3,3x5,4x6]B[4x3,4,5,5,8x6]2B[5x3,3x5,6,6]B[5x3,5,5,5x6]H)(B[5x3,3x5,6,6]B[3x3,5,5,8x6]2B[5x3,3x5,4x6]B[5x3,5,5,5x6]H)(B[3x3,5,5,8x6]B[3x3,5,5,8x6]B[5x3,3x5,6,6]B[3x3,5,6x6]CoH)(B[3x3,5,6x6]B[4x3,4,5,5,8x6]B[3x3,5,5,8x6]C[3,4,3x6]CoH)(CH3)	H(CC[5x3,5,5,5x6]HH)	C(C[5x3,5,5,5x6]B[4x3,4,5,5,8x6]B[3x3,5,5,8x6]B[5x3,3x5,4x6]B[5x3,3x5,6,6]B[3x3,5,6x6])(H)3	C[5x3,5,5,5x6](B[4x3,4,5,5,8x6]B[4x3,4,5,5,8x6]B[5x3,3x5,4x6]B[3x3,5,6x6]C[3,4,3x6]H)(B[5x3,3x5,4x6]B[4x3,4,5,5,8x6]2B[5x3,3x5,6,6]B[5x3,5,5,5x6]H)(B[5x3,3x5,6,6]B[3x3,5,5,8x6]2B[5x3,3x5,4x6]B[5x3,5,5,5x6]H)(B[3x3,5,5,8x6]B[3x3,5,5,8x6]B[5x3,3x5,6,6]B[3x3,5,6x6]CoH)(B[3x3,5,6x6]B[4x3,4,5,5,8x6]B[3x3,5,5,8x6]C[3,4,3x6]CoH)(CH3){1|B<5>,1|B<6>,4|H<1>}	H(CC[5x3,5,5,5x6]HH)	109.4673	0.020	3	109.4493	0.002	6	109.4493	0.002	6	109.4493	0.002	6	109.4493	0.002	6	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5,5,6,6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5,5,6,6]-6:H-1:H-1:H-1:	B[5x3,5,5,6,6]-6:B[4x3,4,5,5,5x6]-6:B[5x3,5,5,4x6]-6:B[3x3,5,5x6]-6:B[3x3,5,5,5x6]-6:C-4:	C-4:	C(C[5x3,5,5,6,6]B[4x3,4,5,5,5x6]B[3x3,5,5,5x6]B[5x3,5,5,4x6]B[5x3,5,5,6,6]B[3x3,5,5x6])(H)3	C[5x3,5,5,6,6](B[5x3,5,5,6,6]B[4x3,4,5,5,5x6]B[3x3,5,5,5x6]B[5x3,5,5,4x6]B[3x3,5,5x6]H)(B[4x3,4,5,5,5x6]B[3,3,4,4,5,5x6]B[5x3,5,5,4x6]B[3x3,5,5x6]B[3,4,3x6]H)(B[5x3,5,5,4x6]B[3,3,4,4,5,5x6]B[4x3,4,5,5,5x6]2B[5x3,5,5,6,6]H)(B[3x3,5,5x6]B[4x3,4,5,5,5x6]B[3x3,5,5,5x6]B[3,4,3x6]CoH)(B[3x3,5,5,5x6]B[5x3,5,5,6,6]B[3x3,5,5x6]2CoH)(CH3)	H(CC[5x3,5,5,6,6]HH)	C(C[5x3,5,5,6,6]B[4x3,4,5,5,5x6]B[3x3,5,5,5x6]B[5x3,5,5,4x6]B[5x3,5,5,6,6]B[3x3,5,5x6])(H)3	C[5x3,5,5,6,6](B[5x3,5,5,6,6]B[4x3,4,5,5,5x6]B[3x3,5,5,5x6]B[5x3,5,5,4x6]B[3x3,5,5x6]H)(B[4x3,4,5,5,5x6]B[3,3,4,4,5,5x6]B[5x3,5,5,4x6]B[3x3,5,5x6]B[3,4,3x6]H)(B[5x3,5,5,4x6]B[3,3,4,4,5,5x6]B[4x3,4,5,5,5x6]2B[5x3,5,5,6,6]H)(B[3x3,5,5x6]B[4x3,4,5,5,5x6]B[3x3,5,5,5x6]B[3,4,3x6]CoH)(B[3x3,5,5,5x6]B[5x3,5,5,6,6]B[3x3,5,5x6]2CoH)(CH3){1|B<5>,1|C<5>,4|H<1>}	H(CC[5x3,5,5,6,6]HH)	109.4594	0.046	5	109.4594	0.002	5	109.4624	0.001	7	109.4624	0.001	7	109.4624	0.001	7	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5,5,6,6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5,5,6,6]-6:H-1:H-1:H-1:	B[5x3,5,5,6,6]-6:B[4x3,4,5,5,5x6]-6:B[5x3,5,5,4x6]-6:B[3x3,5,5x6]-6:B[3x3,5,5,5x6]-6:C-4:	C-4:	C(C[5x3,5,5,6,6]B[4x3,4,5,5,5x6]B[3x3,5,5,5x6]B[5x3,5,5,4x6]B[5x3,5,5,6,6]B[3x3,5,5x6])(H)3	C[5x3,5,5,6,6](B[5x3,5,5,6,6]B[4x3,4,5,5,5x6]B[3x3,5,5,5x6]B[5x3,5,5,4x6]B[3x3,5,5x6]H)(B[4x3,4,5,5,5x6]B[3,3,4,4,5,5x6]B[5x3,5,5,4x6]B[3x3,5,5x6]B[3,4,3x6]H)(B[5x3,5,5,4x6]B[3,3,4,4,5,5x6]B[4x3,4,5,5,5x6]2B[5x3,5,5,6,6]H)(B[3x3,5,5x6]B[4x3,4,5,5,5x6]B[3x3,5,5,5x6]B[3,4,3x6]RuH)(B[3x3,5,5,5x6]B[5x3,5,5,6,6]B[3x3,5,5x6]2RuH)(CH3)	H(CC[5x3,5,5,6,6]HH)	C(C[5x3,5,5,6,6]B[4x3,4,5,5,5x6]B[3x3,5,5,5x6]B[5x3,5,5,4x6]B[5x3,5,5,6,6]B[3x3,5,5x6])(H)3	C[5x3,5,5,6,6](B[5x3,5,5,6,6]B[4x3,4,5,5,5x6]B[3x3,5,5,5x6]B[5x3,5,5,4x6]B[3x3,5,5x6]H)(B[4x3,4,5,5,5x6]B[3,3,4,4,5,5x6]B[5x3,5,5,4x6]B[3x3,5,5x6]B[3,4,3x6]H)(B[5x3,5,5,4x6]B[3,3,4,4,5,5x6]B[4x3,4,5,5,5x6]2B[5x3,5,5,6,6]H)(B[3x3,5,5x6]B[4x3,4,5,5,5x6]B[3x3,5,5,5x6]B[3,4,3x6]RuH)(B[3x3,5,5,5x6]B[5x3,5,5,6,6]B[3x3,5,5x6]2RuH)(CH3){1|B<5>,1|C<5>,4|H<1>}	H(CC[5x3,5,5,6,6]HH)	109.4700	0.013	2	109.4700	0.000	2	109.4624	0.001	7	109.4624	0.001	7	109.4624	0.001	7	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CH3){1|B<6>,1|C<4>,4|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4785	0.021	4	109.4785	0.000	4	109.4785	0.000	4	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]C)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]C)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CH3){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4473	0.020	3	109.4473	0.000	3	109.4706	0.001	120	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]N)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]N)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CH3){1|Pd<4>,1|B<6>,4|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.5000	0.038	3	109.5000	0.001	3	109.4706	0.001	120	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]N)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]N)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CH3){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4723	0.052	3	109.4723	0.003	3	109.4706	0.001	120	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]N)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4Pd)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]N)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4Pd)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CH3){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4730	0.052	3	109.4730	0.003	3	109.4706	0.001	120	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CH3){1|B<6>,1|C<3>,4|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4847	0.054	8	109.4720	0.001	74	109.4706	0.001	120	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CH3){1|B<6>,1|C<4>,2|F<1>,2|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4817	0.017	3	109.4720	0.001	74	109.4706	0.001	120	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CH3){1|B<6>,1|O<2>,4|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4598	0.030	6	109.4720	0.001	74	109.4706	0.001	120	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CH3){1|B<6>,1|S<2>,4|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4760	0.025	3	109.4720	0.001	74	109.4706	0.001	120	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CH3){1|B<6>,2|H<1>,3|F<1>}	H(CC[5x3,5x5,20x6]HH)	109.5095	0.043	2	109.4720	0.001	74	109.4706	0.001	120	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CH3){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4693	0.033	52	109.4720	0.001	74	109.4706	0.001	120	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CH3){1|B<6>,1|C<2>,4|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4940	0.030	3	109.4666	0.001	34	109.4706	0.001	120	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CH3){1|B<6>,1|C<3>,4|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4639	0.031	25	109.4666	0.001	34	109.4706	0.001	120	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CH3){1|B<6>,1|N<3>,4|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4633	0.021	4	109.4666	0.001	34	109.4706	0.001	120	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CH3){1|B<6>,2|S<2>,3|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4665	0.021	2	109.4666	0.001	34	109.4706	0.001	120	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]2B[5x3,5x5,21x6]C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]2B[5x3,5x5,21x6]2H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]2B[5x3,5x5,21x6]C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]2B[5x3,5x5,21x6]2H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CH3){1|B<6>,1|C<3>,1|N<3>,3|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4643	0.047	6	109.4643	0.002	6	109.4051	0.036	28	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]O)(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]O)(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CH3){1|B<6>,1|C<3>,1|N<2>,5|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.1478	0.355	5	109.1478	0.126	5	109.4051	0.036	28	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CH3){1|Fe<10>,1|B<6>,2|C<4>,5|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4783	0.077	3	109.4783	0.006	3	109.4051	0.036	28	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[6])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[6])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CH3){1|B<6>,2|C<3>,5|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4087	0.033	3	109.4087	0.001	3	109.4051	0.036	28	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4Se)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4Se)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CH3){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4927	0.058	3	109.4927	0.003	3	109.4051	0.036	28	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4Si)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4Si)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CH3){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4740	0.026	5	109.4740	0.001	5	109.4051	0.036	28	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]Pt)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[6])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]Pt)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[6])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CH3){1|B<6>,1|C<3>,1|N<3>,5|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4360	0.047	3	109.4360	0.002	3	109.4051	0.036	28	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:C[5x3,6x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]2B[5x3,6x5,20x6]C[5x3,6x5,20x6]H)(C[5x3,6x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]C[5,6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,6x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]2B[5x3,6x5,20x6]C[5x3,6x5,20x6]H)(C[5x3,6x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]C[5,6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,6x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CH3){1|B<6>,1|C<3>,1|C<4>,1|N<2>,4|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4685	0.026	2	109.4685	0.001	2	109.4657	0.000	4	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:C[5x3,6x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]2B[5x3,6x5,20x6]C[5x3,6x5,20x6]H)(C[5x3,6x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]C[5])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,6x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]2B[5x3,6x5,20x6]C[5x3,6x5,20x6]H)(C[5x3,6x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]C[5])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,6x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CH3){1|B<6>,1|N<3>,2|C<4>,5|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4630	0.013	2	109.4630	0.000	2	109.4657	0.000	4	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	B[5x3,5x5,21x6]-6:C[5x3,5x5,21x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]3B[5x3,5x5,21x6]C[5x3,5x5,21x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,21x6]B[5x3,5x5,20x6]3C[5x3,5x5,21x6]C[6])(C[5x3,5x5,21x6]B[5x3,5x5,20x6]3B[5x3,5x5,21x6]C[6])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3B[5x3,5x5,21x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,21x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]3B[5x3,5x5,21x6]C[5x3,5x5,21x6])(H)3	C[5x3,5x5,20x6](B[5x3,5x5,21x6]B[5x3,5x5,20x6]3C[5x3,5x5,21x6]C[6])(C[5x3,5x5,21x6]B[5x3,5x5,20x6]3B[5x3,5x5,21x6]C[6])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3B[5x3,5x5,21x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,21x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CH3){1|B<6>,1|C<4>,3|C<3>,5|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4635	0.019	4	109.4635	0.000	4	109.4635	0.000	4	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:1:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:H-1:H-1:H-1:	C[5x3,6x5,20x6]-6:B[5x3,6x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]C[5x3,6x5,20x6])(H)3	C[5x3,5x5,20x6](C[5x3,6x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]C[5,6a])(B[5x3,6x5,20x6]B[5x3,5x5,20x6]3C[5x3,6x5,20x6]O[5])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,6x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CH3)	H(CC[5x3,5x5,20x6]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]C[5x3,6x5,20x6])(H)3	C[5x3,5x5,20x6](C[5x3,6x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]C[5,6a])(B[5x3,6x5,20x6]B[5x3,5x5,20x6]3C[5x3,6x5,20x6]O[5])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,6x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CH3){1|B<6>,2|C<3>,5|H<1>}	H(CC[5x3,5x5,20x6]HH)	109.4880	0.028	3	109.4880	0.001	3	109.4880	0.001	3	109.4596	0.007	163	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:2:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:O-2:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(OC)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CHHO)	H(CC[5x3,5x5,20x6]HO)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(OC)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CHHO){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]HO)	109.2670	0.592	4	109.2670	0.350	4	109.3115	2.422	10	109.3115	2.422	10	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:2:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:O-2:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(OC[6a])(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHO)	H(CC[5x3,5x5,20x6]HO)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(OC[6a])(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHO){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]HO)	107.7260	0.587	2	107.7260	0.344	2	109.3115	2.422	10	109.3115	2.422	10	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:2:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:O-2:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(OS)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CHHO)	H(CC[5x3,5x5,20x6]HO)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(OS)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CHHO){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]HO)	110.1488	2.046	4	110.1488	4.187	4	109.3115	2.422	10	109.3115	2.422	10	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHH)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]CH)	104.8395	0.561	2	104.8395	0.314	2	107.1308	9.939	14	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CNO)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]N)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHH)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CNO)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]N)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]CH)	107.4620	3.598	10	107.4620	12.943	10	107.1308	9.939	14	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CN[5]O)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]N)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHH)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CN[5]O)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]N)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]CH)	107.7665	0.073	2	107.7665	0.005	2	107.1308	9.939	14	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6]-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]N[6])(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6]HH)	H(CC[5x3,5x5,20x6]C[6]H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]N[6])(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6]HH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6]H)	108.8715	0.009	2	108.8715	0.000	2	108.8715	0.000	2	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6]-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CC[6]HH)	H(CC[5x3,5x5,20x6]C[6]H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CC[6]HH){1|B<6>,2|C<3>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6]H)	109.1950	4.644	2	109.1950	21.569	2	109.1950	21.569	2	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:Cl-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(Cl)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]ClH)	H(CC[5x3,5x5,20x6]C[6a]Cl)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(Cl)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]ClH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6a]Cl)	107.1630	0.000	1	107.1630	0.000	1	107.1630	0.000	1	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a,6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CC[6a]HH)	H(CC[5x3,5x5,20x6]C[6a]H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a,6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CC[6a]HH){1|B<6>,1|C<4>,2|H<1>,2|I<1>}	H(CC[5x3,5x5,20x6]C[6a]H)	107.8443	0.244	4	107.9055	0.039	8	108.0245	0.121	15	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a,6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CC[6a]HH)	H(CC[5x3,5x5,20x6]C[6a]H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a,6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CC[6a]HH){1|B<6>,1|C<4>,4|H<1>}	H(CC[5x3,5x5,20x6]C[6a]H)	107.9625	0.252	2	107.9055	0.039	8	108.0245	0.121	15	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a,6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CC[6a]HH)	H(CC[5x3,5x5,20x6]C[6a]H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a,6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CC[6a]HH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6a]H)	107.9710	0.021	2	107.9055	0.039	8	108.0245	0.121	15	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CC[6a]HH)	H(CC[5x3,5x5,20x6]C[6a]H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CC[6a]HH){1|B<6>,1|C<3>,4|H<1>}	H(CC[5x3,5x5,20x6]C[6a]H)	107.8257	0.164	4	108.1604	0.196	7	108.0245	0.121	15	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CC[6a]HH)	H(CC[5x3,5x5,20x6]C[6a]H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CC[6a]HH){1|B<6>,1|C<4>,4|H<1>}	H(CC[5x3,5x5,20x6]C[6a]H)	108.6067	0.156	3	108.1604	0.196	7	108.0245	0.121	15	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]HH)	H(CC[5x3,5x5,20x6]C[6a]H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]HH){1|B<5>,4|H<1>}	H(CC[5x3,5x5,20x6]C[6a]H)	107.8330	0.027	2	108.2545	0.164	6	108.2064	0.125	8	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]HH)	H(CC[5x3,5x5,20x6]C[6a]H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]HH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6a]H)	108.4652	0.309	4	108.2545	0.164	6	108.2064	0.125	8	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6a]HH)	H(CC[5x3,5x5,20x6]C[6a]H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6a]HH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6a]H)	108.0620	0.028	2	108.0620	0.001	2	108.2064	0.125	8	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CC[6a]HH)	H(CC[5x3,5x5,20x6]C[6a]H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CC[6a]HH){1|B<6>,2|C<3>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6a]H)	107.8265	0.902	2	107.8265	0.813	2	107.8265	0.813	2	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:N-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHN)	H(CC[5x3,5x5,20x6]HN)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHN){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]HN)	108.8152	0.191	6	108.8152	0.036	6	108.8152	0.036	6	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:N-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NPdC)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4Pd)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHN)	H(CC[5x3,5x5,20x6]HN)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NPdC)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4Pd)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHN){1|B<6>,2|C<3>,5|H<1>}	H(CC[5x3,5x5,20x6]HN)	109.9105	0.006	2	109.9105	0.000	2	109.9105	0.000	2	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:N[5]-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(N[5]C[5]N[5])(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]Ir)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CN[5]HH)	H(CC[5x3,5x5,20x6]N[5]H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(N[5]C[5]N[5])(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]Ir)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CN[5]HH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]N[5]H)	109.4540	0.000	1	109.4540	0.000	1	109.4540	0.000	1	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:N[5]-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(N[5]C[5]N[5])(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4Ir)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CN[5]HH)	H(CC[5x3,5x5,20x6]N[5]H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(N[5]C[5]N[5])(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4Ir)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CN[5]HH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]N[5]H)	109.2665	0.066	2	109.2665	0.004	2	109.2665	0.004	2	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:P-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(PC[6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4Sn)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CHHP)	H(CC[5x3,5x5,20x6]HP)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(PC[6a]2)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4Sn)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CHHP){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]HP)	108.5360	0.017	2	108.5360	0.000	2	108.5360	0.000	2	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:S-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SC[6a]Pd)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]Pd)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CHHS)	H(CC[5x3,5x5,20x6]HS)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SC[6a]Pd)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]Pd)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CHHS){1|B<6>,1|C<4>,4|H<1>}	H(CC[5x3,5x5,20x6]HS)	109.6722	0.296	4	109.6722	0.088	4	109.6722	0.088	4	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:Se-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SeC[6a]Pd)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]Pd)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CSeHH)	H(CC[5x3,5x5,20x6]SeH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SeC[6a]Pd)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]Pd)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CSeHH){1|B<6>,1|C<4>,4|H<1>}	H(CC[5x3,5x5,20x6]SeH)	109.5410	0.296	4	109.5410	0.087	4	109.5410	0.087	4	108.2988	3.172	65	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:2:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[5a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[5a]HO)	H(CC[5x3,5x5,20x6]C[5a]O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[5a]HO){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[5a]O)	108.4120	0.000	1	108.4120	0.000	1	108.4120	0.000	1	108.1071	0.296	26	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:2:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]2)(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6]HO)	H(CC[5x3,5x5,20x6]C[6]O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]2)(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6]HO){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6]O)	108.5210	0.000	1	108.5210	0.000	1	108.6590	0.038	2	108.1071	0.296	26	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:2:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]N[6])(OCo)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6]HO)	H(CC[5x3,5x5,20x6]C[6]O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]N[6])(OCo)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6]HO){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6]O)	108.7970	0.000	1	108.7970	0.000	1	108.6590	0.038	2	108.1071	0.296	26	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:2:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:N-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(NC[6])(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4O)(CC[6a]HN)	H(CC[5x3,5x5,20x6]C[6a]N)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(NC[6])(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4O)(CC[6a]HN){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6a]N)	107.6300	0.000	1	107.6300	0.000	1	107.6300	0.000	1	108.1071	0.296	26	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:2:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]2)(OC)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5(CC[6a]HO)	H(CC[5x3,5x5,20x6]C[6a]O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]2)(OC)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5(CC[6a]HO){1|C<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6a]O)	107.1980	0.000	1	107.1980	0.000	1	107.9599	0.174	8	108.1071	0.296	26	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:2:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]N[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CC[6a]HO)	H(CC[5x3,5x5,20x6]C[6a]O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]N[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CC[6a]HO){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6a]O)	107.8940	0.275	4	107.8940	0.076	4	107.9599	0.174	8	108.1071	0.296	26	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:2:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]N[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5(CC[6a]HO)	H(CC[5x3,5x5,20x6]C[6a]O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]N[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5(CC[6a]HO){1|C<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6a]O)	108.3017	0.142	3	108.3017	0.020	3	107.9599	0.174	8	108.1071	0.296	26	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:2:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a,6a]C[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6a]HO)	H(CC[5x3,5x5,20x6]C[6a]O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a,6a]C[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6a]HO){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6a]O)	109.1730	0.000	1	109.1730	0.000	1	108.1247	0.387	14	108.1071	0.296	26	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:2:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]HO)	H(CC[5x3,5x5,20x6]C[6a]O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]HO){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6a]O)	108.0233	0.468	3	108.0233	0.219	3	108.1247	0.387	14	108.1071	0.296	26	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:2:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6a]HO)	H(CC[5x3,5x5,20x6]C[6a]O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6a]HO){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6a]O)	107.9395	0.756	2	107.9395	0.571	2	108.1247	0.387	14	108.1071	0.296	26	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:2:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]HO)	H(CC[5x3,5x5,20x6]C[6a]O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]HO){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6a]O)	108.0720	0.710	3	108.0720	0.504	3	108.1247	0.387	14	108.1071	0.296	26	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:2:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6a]HO)	H(CC[5x3,5x5,20x6]C[6a]O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(OH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CC[6a]HO){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6a]O)	108.0816	0.671	5	108.0816	0.450	5	108.1247	0.387	14	108.1071	0.296	26	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:3:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-3:C-3:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCH)2(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5(CCCH)	H(CC[5x3,5x5,20x6]CC)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCH)2(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5(CCCH){1|C<6>,5|H<1>}	H(CC[5x3,5x5,20x6]CC)	105.1720	0.000	1	105.1720	0.000	1	105.1720	0.000	1	105.4463	1.902	3	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:3:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:N-3:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(NC[6a]C)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4O)(CC[6a]HN)	H(CC[5x3,5x5,20x6]C[6a]N)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(NC[6a]C)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4O)(CC[6a]HN){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6a]N)	104.2250	0.000	1	104.2250	0.000	1	105.5835	3.691	2	105.4463	1.902	3	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:3:3:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C[6a]-3:N-3:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(NCH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]HN)	H(CC[5x3,5x5,20x6]C[6a]N)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(NCH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]HN){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]C[6a]N)	106.9420	0.000	1	106.9420	0.000	1	105.5835	3.691	2	105.4463	1.902	3	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCHH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)4(CCHH)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCHH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)4(CCHH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]CH)	108.0170	0.033	2	108.0170	0.001	2	107.9607	0.290	15	107.9634	0.420	56	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCHH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4Cl)5(CCHH)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCHH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4Cl)5(CCHH){5|Cl<1>,1|B<6>}	H(CC[5x3,5x5,20x6]CH)	107.3770	0.011	2	107.3770	0.000	2	107.9607	0.290	15	107.9634	0.420	56	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCHH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5(CCHH)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCHH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5(CCHH){1|C<6>,5|H<1>}	H(CC[5x3,5x5,20x6]CH)	108.3260	0.014	2	108.3260	0.000	2	107.9607	0.290	15	107.9634	0.420	56	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CC[6a]HH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5(CCHH)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CC[6a]HH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5(CCHH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]CH)	108.1776	0.586	7	108.1776	0.344	7	107.9607	0.290	15	107.9634	0.420	56	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CH3)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4Cl)5(CCHH)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CH3)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4Cl)5(CCHH){1|Cl<2>,4|Cl<1>,1|B<6>}	H(CC[5x3,5x5,20x6]CH)	107.3635	0.009	2	107.3635	0.000	2	107.9607	0.290	15	107.9634	0.420	56	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCHH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CCHH)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCHH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CCHH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]CH)	107.9162	0.170	4	107.9162	0.029	4	108.4469	0.104	18	107.9634	0.420	56	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCHH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHH)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCHH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]CH)	108.4815	0.015	2	108.4815	0.000	2	108.4469	0.104	18	107.9634	0.420	56	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CH3)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CCHH)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CH3)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CCHH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]CH)	108.5790	0.040	2	108.5790	0.002	2	108.4469	0.104	18	107.9634	0.420	56	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CHHN)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CCHH)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CHHN)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CCHH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]CH)	108.8610	0.052	2	108.8610	0.003	2	108.4469	0.104	18	107.9634	0.420	56	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CHHS)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CCHH)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CHHS)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CCHH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]CH)	108.6075	0.006	2	108.6075	0.000	2	108.4469	0.104	18	107.9634	0.420	56	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CN[5]HH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHH)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CN[5]HH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]CH)	108.5535	0.101	6	108.5535	0.010	6	108.4469	0.104	18	107.9634	0.420	56	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCHH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]C[6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CCHH)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCHH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]C[6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CCHH){1|B<6>,1|N<2>,3|C<3>,5|H<1>}	H(CC[5x3,5x5,20x6]CH)	107.7930	0.014	2	107.7930	0.000	2	108.1688	0.189	4	107.9634	0.420	56	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CZrHP)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4Zr)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CCHH)	H(CC[5x3,5x5,20x6]CH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CZrHP)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4Zr)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(CCHH){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]CH)	108.5445	0.052	2	108.5445	0.003	2	108.1688	0.189	4	107.9634	0.420	56	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:N-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NC3)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHN)	H(CC[5x3,5x5,20x6]HN)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NC3)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHN){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]HN)	107.2693	0.028	3	107.2693	0.001	3	107.9442	0.854	5	107.9634	0.420	56	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:N-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NC[6]HH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHN)	H(CC[5x3,5x5,20x6]HN)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NC[6]HH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHN){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]HN)	108.9565	0.015	2	108.9565	0.000	2	107.9442	0.854	5	107.9634	0.420	56	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:P-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(PAuCC)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHP)	H(CC[5x3,5x5,20x6]HP)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(PAuCC)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHP){1|B<6>,5|H<1>}	H(CC[5x3,5x5,20x6]HP)	107.7785	0.084	6	107.7785	0.007	6	107.7785	0.007	6	107.9634	0.420	56	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:Si-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SiCCO)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CSiHH)	H(CC[5x3,5x5,20x6]SiH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SiCCO)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CSiHH){1|B<6>,1|C<4>,4|H<1>}	H(CC[5x3,5x5,20x6]SiH)	106.9873	0.048	4	106.9873	0.002	4	106.9290	0.013	8	107.9634	0.420	56	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:1:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:Si-4:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SiC[6a]CC)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CSiHH)	H(CC[5x3,5x5,20x6]SiH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SiC[6a]CC)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)3(CSiHH){1|B<6>,1|C<4>,4|H<1>}	H(CC[5x3,5x5,20x6]SiH)	106.8708	0.134	4	106.8708	0.018	4	106.9290	0.013	8	107.9634	0.420	56	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:2:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-4:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CH3)(OC)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]C[6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHO)	H(CC[5x3,5x5,20x6]CO)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CH3)(OC)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]C[6a])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHO){1|B<6>,2|C<3>,5|H<1>}	H(CC[5x3,5x5,20x6]CO)	107.0760	0.000	1	107.0760	0.000	1	107.5520	0.453	2	107.5520	0.453	2	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:2:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-4:O-2:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CH3)(OC)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHO)	H(CC[5x3,5x5,20x6]CO)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CH3)(OC)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCHO){1|B<6>,1|I<1>,4|H<1>}	H(CC[5x3,5x5,20x6]CO)	108.0280	0.000	1	108.0280	0.000	1	107.5520	0.453	2	107.5520	0.453	2	108.8004	1.370	326	108.8478	1.318	376
490	362	951	0:SP3_SP-NON_SPD6	C	C[5x3,5x5,20x6]	H	6:4:4:1:	6:6:6:6:6:4:	4:	C[5x3,5x5,20x6]-6:C-4:C-4:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CH3)2(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCCH)	H(CC[5x3,5x5,20x6]CC)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CH3)2(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CCCH){1|B<6>,2|O<2>,3|H<1>}	H(CC[5x3,5x5,20x6]CC)	106.3000	0.000	1	106.3000	0.000	1	106.3000	0.000	1	106.3000	0.000	1	108.8004	1.370	326	108.8478	1.318	376
490	362	956	0:SP3_SP2_SPD6	C	C[5x3,5x5,20x6]	N	6:3:1:1:	6:6:6:6:6:4:	4:3:1:	C[5x3,5x5,20x6]-6:N-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:C-3:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHN)	N(CC[5x3,5x5,20x6]HH)(CCC)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHN){1|B<6>,5|H<1>}	N(CC[5x3,5x5,20x6]HH)(CCC)(H)	114.0110	0.530	2	114.0110	0.281	2	113.6217	0.595	3	113.6217	0.595	3	113.7022	0.423	4	113.7022	0.423	4
490	362	956	0:SP3_SP2_SPD6	C	C[5x3,5x5,20x6]	N	6:3:1:1:	6:6:6:6:6:4:	4:3:1:	C[5x3,5x5,20x6]-6:N-3:H-1:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:C-3:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHN)	N(CC[5x3,5x5,20x6]HH)(CNN)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(H)2	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(CHHN){1|B<6>,5|H<1>}	N(CC[5x3,5x5,20x6]HH)(CNN)(H)	112.8430	0.000	1	112.8430	0.000	1	113.6217	0.595	3	113.6217	0.595	3	113.7022	0.423	4	113.7022	0.423	4
490	362	956	0:SP3_SP2_SPD6	C	C[5x3,5x5,20x6]	N	6:3:3:1:	6:6:6:6:6:4:	4:3:4:	C[5x3,5x5,20x6]-6:C[6a]-3:N-3:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:C[6a]-3:C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(NC[6a]C)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4O)(CC[6a]HN)	N(CC[5x3,5x5,20x6]C[6a]H)(C[6a]C[6a]2)(CC[6a]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(NC[6a]C)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4O)(CC[6a]HN){1|B<6>,5|H<1>}	N(CC[5x3,5x5,20x6]C[6a]H)(C[6a]C[6a]2)(CC[6a]HH)	113.9440	0.000	1	113.9440	0.000	1	113.9440	0.000	1	113.9440	0.000	1	113.7022	0.423	4	113.7022	0.423	4
490	362	956	0:SP3_SP3_SPD6	C	C[5x3,5x5,20x6]	N	6:3:3:1:	6:6:6:6:6:4:	4:4:1:	C[5x3,5x5,20x6]-6:C[6a]-3:N-3:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:C-4:	C-4:C-4:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(NCH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]HN)	N(CC[5x3,5x5,20x6]C[6a]H)(CC[6a]HH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(NCH)(H)	C[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C)(CC[6a]HN){1|B<6>,5|H<1>}	N(CC[5x3,5x5,20x6]C[6a]H)(CC[6a]HH)(H)	110.4960	0.000	1	110.4960	0.000	1	110.4960	0.000	1	110.4960	0.000	1	110.4960	0.000	1	110.4960	0.000	1
490	374	490	0:SP3_SP3_SP3	C	O[3]	C	3:4:1:1:	4:2:4:	4:2:1:1:	O[3]-3:C-4:H-1:H-1:	C[3]-4:H[3]-2:C-4:	C-4:O-2:H-1:H-1:	C(O[3]C[3]H[3])(CHHO)(H)2	O[3](C[3]H[3]CH)(H[3]C[3])(CCHH)	C(CO[3]HH)(OC[6])(H)2	C(O[3]C[3]H[3])(CHHO)(H)2	O[3](C[3]H[3]CH)(H[3]C[3])(CCHH)	C(CO[3]HH)(OC[6])(H)2	115.0990	0.000	1	115.0990	0.000	1	115.0990	0.000	1	115.0990	0.000	1	115.0990	0.000	1	115.0990	0.000	1
490	374	778	0:SP3_SP3_SPD5	C	O[3]	C[3]	5:3:1:1:	3:4:4:	4:3:4:1:1:	C[3]-5:O[3]-3:H-1:H-1:	C[3,3]-3:C[3x3]-4:C-4:	O[3,3,4]-4:O[3,3]-3:C-4:H-1:H-1:	C(C[3]O[3,3,4]O[3,3]HH)(O[3]C[3,3]C[3x3])(H)2	O[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2H[3])(CC[3]HH)	C[3](O[3,3,4]C[3,4]O[3,3]C[4])(O[3,3]O[3,3,4]C[3,4])(CO[3]HH)(H)2	C(C[3]O[3,3,4]O[3,3]HH)(O[3]C[3,3]C[3x3])(H)2	O[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2H[3])(CC[3]HH){1|H<1>,1|O<2>}	C[3](O[3,3,4]C[3,4]O[3,3]C[4])(O[3,3]O[3,3,4]C[3,4])(CO[3]HH)(H)2{1|C<5>}	111.1620	0.000	1	111.1620	0.000	1	111.1620	0.000	1	111.1620	0.000	1	111.1620	0.000	1	111.1620	0.000	1
490	374	951	0:SP3_SP-NON_SP3	C	O[3]	H	3:4:1:1:	4:2:4:	4:	O[3]-3:C-4:H-1:H-1:	C[3]-4:H[3]-2:C-4:	C-4:	C(O[3]C[3]H[3])(CHHO)(H)2	O[3](C[3]H[3]CH)(H[3]C[3])(CCHH)	H(CO[3]CH)	C(O[3]C[3]H[3])(CHHO)(H)2	O[3](C[3]H[3]CH)(H[3]C[3])(CCHH)	H(CO[3]CH)	109.2470	1.174	2	109.2470	1.378	2	109.2470	1.378	2	109.2470	1.378	2	110.3815	11.500	4	110.3815	11.500	4
490	374	951	0:SP3_SP-NON_SP3	C	O[3]	H	5:3:1:1:	3:4:4:	4:	C[3]-5:O[3]-3:H-1:H-1:	C[3,3]-3:C[3x3]-4:C-4:	C-4:	C(C[3]O[3,3,4]O[3,3]HH)(O[3]C[3,3]C[3x3])(H)2	O[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2H[3])(CC[3]HH)	H(CC[3]O[3]H)	C(C[3]O[3,3,4]O[3,3]HH)(O[3]C[3,3]C[3x3])(H)2	O[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2H[3])(CC[3]HH){1|H<1>,1|O<2>}	H(CC[3]O[3]H)	111.5160	5.289	2	111.5160	27.975	2	111.5160	27.975	2	111.5160	27.975	2	110.3815	11.500	4	110.3815	11.500	4
490	394	490	0:SP3_SP3_SPD5	C	P[5,5]	C	5:4:1:1:	3:3:2:2:4:	3:3:4:2:	P[5,5]-5:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:O-2:	C(P[5,5]C[5,6a]2O[5]2)(CC[6a]2O)(H)2	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(CCHH)	C(C[6a]C[6a]2)2(CP[5,5]HH)(OH)	C(P[5,5]C[5,6a]2O[5]2)(CC[6a]2O)(H)2	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(CCHH){2|H<1>,4|C<3>,4|C<4>}	C(C[6a]C[6a]2)2(CP[5,5]HH)(OH)	125.9115	4.460	2	125.9115	19.889	2	125.9115	19.889	2	125.9115	19.889	2	125.9115	19.889	2	125.9115	19.889	2
490	394	951	0:SP3_SP-NON_SPD5	C	P[5,5]	H	5:1:1:1:	3:3:2:2:4:	4:	P[5,5]-5:H-1:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:C-4:	C-4:	C(P[5,5]C[5,6a]2O[5]2)(H)3	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(CH3)	H(CP[5,5]HH)	C(P[5,5]C[5,6a]2O[5]2)(H)3	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(CH3){2|H<1>,4|C<3>,4|C<4>}	H(CP[5,5]HH)	109.4847	0.013	3	109.4847	0.000	3	109.4847	0.000	3	109.4847	0.000	3	107.3907	4.252	7	107.3907	4.252	7
490	394	951	0:SP3_SP-NON_SPD5	C	P[5,5]	H	5:4:1:1:	3:3:2:2:4:	4:	P[5,5]-5:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:C-4:	C-4:	C(P[5,5]C[5,6a]2O[5]2)(CC[6a]2O)(H)2	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(CCHH)	H(CP[5,5]CH)	C(P[5,5]C[5,6a]2O[5]2)(CC[6a]2O)(H)2	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(CCHH){2|H<1>,4|C<3>,4|C<4>}	H(CP[5,5]CH)	105.8203	0.912	4	105.8203	0.831	4	105.8203	0.831	4	105.8203	0.831	4	107.3907	4.252	7	107.3907	4.252	7
490	397	490	0:SP3_SP2_SP3	C	Si[4a]	C	3:4:4:4:	3:3:4:	4:4:1:1:	Si[4a]-3:C-4:Si-4:Si-4:	C[4a,6a]-3:Si[4a]-3:C-4:	C-4:C-4:H-1:H-1:	C(Si[4a]C[4a,6a]Si[4a])(CCHH)(SiC3)2	Si[4a](C[4a,6a]C[4a,6a]C[6a])(Si[4a]C[4a,6a]C)(CSi2C)	C(CSi[4a]Si2)(CC3)(H)2	C(Si[4a]C[4a,6a]Si[4a])(CCHH)(SiC3)2	Si[4a](C[4a,6a]C[4a,6a]C[6a])(Si[4a]C[4a,6a]C)(CSi2C){1|H<1>,2|C<3>}	C(CSi[4a]Si2)(CC3)(H)2	109.1440	1.439	3	109.1440	2.071	3	109.1440	2.071	3	109.1440	2.071	3	109.1440	2.071	3	109.1440	2.071	3
490	397	880	0:SP3_SP2_SP3	C	Si[4a]	Si	3:4:4:4:	3:3:4:	4:4:4:4:	Si[4a]-3:C-4:Si-4:Si-4:	C[4a,6a]-3:Si[4a]-3:C-4:	C-4:C-4:C-4:C-4:	C(Si[4a]C[4a,6a]Si[4a])(CCHH)(SiC3)2	Si[4a](C[4a,6a]C[4a,6a]C[6a])(Si[4a]C[4a,6a]C)(CSi2C)	Si(CSi[4a]SiC)(CH3)3	C(Si[4a]C[4a,6a]Si[4a])(CCHH)(SiC3)2	Si[4a](C[4a,6a]C[4a,6a]C[6a])(Si[4a]C[4a,6a]C)(CSi2C){1|H<1>,2|C<3>}	Si(CSi[4a]SiC)(CH3)3	108.3208	3.377	6	108.3208	11.407	6	108.3208	11.407	6	108.3208	11.407	6	108.3208	11.407	6	108.3208	11.407	6
490	426	951	0:SP3_SP-NON_SPD6	C	C[5x4]	H	6:1:1:1:	5:4:5:4:4:3:	4:	C[5x4]-6:H-1:H-1:H-1:	C[5x4]-5:C[3,3x4]-4:C[3,4,4]-5:C[3x4]-4:C-4:C-3:	C-4:	C(C[5x4]C[3,3x4]C[3,4,4]C[3x4]C[5x4]C)(H)3	C[5x4](C[5x4]C[4,4]H[4,4]2H[4])(C[3,3x4]H[3,3,4]2C[4,4])(C[3,4,4]H[3,3,4]2HH)(C[3x4]H[4,4]2H)(CH3)(CNO)	H(CC[5x4]HH)	C(C[5x4]C[3,3x4]C[3,4,4]C[3x4]C[5x4]C)(H)3	C[5x4](C[5x4]C[4,4]H[4,4]2H[4])(C[3,3x4]H[3,3,4]2C[4,4])(C[3,4,4]H[3,3,4]2HH)(C[3x4]H[4,4]2H)(CH3)(CNO){1|H<2>,2|H<1>}	H(CC[5x4]HH)	109.3637	1.138	3	109.3637	1.295	3	109.3637	1.295	3	109.3637	1.295	3	109.3637	1.295	3	109.3637	1.295	3
490	430	490	0:SP3_SP-NON_SP3	C	Se	C	4:1:1:1:	4:	3:4:1:1:	C-4:Se-1:H-1:H-1:	C-4:	N[5a]-3:C-4:H-1:H-1:	C(CN[5a]HH)(Se)(H)2	Se(CCHH)	C(N[5a]C[5a]2)(CSeHH)(H)2	C(CN[5a]HH)(Se)(H)2	Se(CCHH)	C(N[5a]C[5a]2)(CSeHH)(H)2	112.0070	0.000	1	112.0070	0.000	1	112.0070	0.000	1	112.0070	0.000	1	113.2110	1.121	3	113.2110	1.121	3
490	430	490	0:SP3_SP-NON_SP3	C	Se	C	4:4:4:1:	4:	4:1:1:1:	P[5]-4:C-4:C-4:Se-1:	C-4:	C-4:H-1:H-1:H-1:	C(P[5]C[5,6a]C[6a]O[5])(CH3)2(Se)	Se(CP[5]CC)	C(CP[5]SeC)(H)3	C(P[5]C[5,6a]C[6a]O[5])(CH3)2(Se)	Se(CP[5]CC)	C(CP[5]SeC)(H)3	113.8130	0.260	2	113.8130	0.068	2	113.8130	0.068	2	113.8130	0.068	2	113.2110	1.121	3	113.2110	1.121	3
490	430	951	0:SP3_SP-NON_SP-NON	C	Se	H	4:1:1:1:	4:	4:	C-4:Se-1:H-1:H-1:	C-4:	C-4:	C(CN[5a]HH)(Se)(H)2	Se(CCHH)	H(CSeCH)	C(CN[5a]HH)(Se)(H)2	Se(CCHH)	H(CSeCH)	109.2010	0.031	2	109.2010	0.001	2	109.2010	0.001	2	109.2010	0.001	2	109.2010	0.001	2	109.2010	0.001	2
490	430	955	0:SP3_SP-NON_SP3	C	Se	P[5]	4:4:4:1:	4:	3:3:2:4:	P[5]-4:C-4:C-4:Se-1:	C-4:	C[5,6a]-3:C[6a]-3:O[5]-2:C-4:	C(P[5]C[5,6a]C[6a]O[5])(CH3)2(Se)	Se(CP[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CSeCC)	C(P[5]C[5,6a]C[6a]O[5])(CH3)2(Se)	Se(CP[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CSeCC){2|C<4>,3|H<1>,4|C<3>}	81.1417	0.000	1	81.1417	0.000	1	81.1417	0.000	1	81.1417	0.000	1	81.1417	0.000	1	81.1417	0.000	1
490	442	643	0:SP3_SP2_SPD5	C	B[4x3,4,4]	C[6a]	5:3:1:1:	6:6:5:5:4:	4:3:3:	B[4x3,4,4]-5:C[6a]-3:H-1:H-1:	B[6x3,4,4]-6:B[6x3,4,4]-6:B[4x3,4,4]-5:B[4x3,4,4]-5:C-4:	C-4:C[6a]-3:C[6a]-3:	C(B[4x3,4,4]B[4x3,4,4]2B[6x3,4,4]2)(C[6a]C[6a]2)(H)2	B[4x3,4,4](B[6x3,4,4]B[4x3,4,4]B[6x3,4,4]2H[3x3]C)2(B[4x3,4,4]B[4x3,4,4]B[6x3,4,4]2C)2(CC[6a]HH)	C[6a](CB[4x3,4,4]HH)(C[6a]C[6a]H)2	C(B[4x3,4,4]B[4x3,4,4]2B[6x3,4,4]2)(C[6a]C[6a]2)(H)2	B[4x3,4,4](B[6x3,4,4]B[4x3,4,4]B[6x3,4,4]2H[3x3]C)2(B[4x3,4,4]B[4x3,4,4]B[6x3,4,4]2C)2(CC[6a]HH){1|C<4>}	C[6a](CB[4x3,4,4]HH)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.7488	1.893	6	112.7488	3.584	6	112.7488	3.584	6	112.7488	3.584	6	112.7488	3.584	6	112.7488	3.584	6
490	442	951	0:SP3_SP-NON_SPD5	C	B[3x3,5,6]	H	5:1:1:1:	6:6:6:2:4:	4:	B[3x3,5,6]-5:H-1:H-1:H-1:	B[5x3,5]-6:B[3x3,5,5,6]-6:B[4x3,5,6]-6:H[3]-2:C-4:	C-4:	C(B[3x3,5,6]B[3x3,5,5,6]B[4x3,5,6]B[5x3,5]H[3])(H)3	B[3x3,5,6](B[5x3,5]B[3x3,5,5,6]B[4x3,5,5,6]B[4x3,5,6]B[5x3,5]H)(B[3x3,5,5,6]B[4x3,5,5,5x6]B[5x3,5]2HH)(B[4x3,5,6]B[4x3,5,5,6]B[5x3,5]H[3]2H)(H[3]B[4x3,5,6])(CH3)	H(CB[3x3,5,6]HH)	C(B[3x3,5,6]B[3x3,5,5,6]B[4x3,5,6]B[5x3,5]H[3])(H)3	B[3x3,5,6](B[5x3,5]B[3x3,5,5,6]B[4x3,5,5,6]B[4x3,5,6]B[5x3,5]H)(B[3x3,5,5,6]B[4x3,5,5,5x6]B[5x3,5]2HH)(B[4x3,5,6]B[4x3,5,5,6]B[5x3,5]H[3]2H)(H[3]B[4x3,5,6])(CH3){1|Pt<6>,2|H<1>,3|B<6>}	H(CB[3x3,5,6]HH)	109.4607	0.084	3	109.4607	0.007	3	109.4607	0.007	3	109.4607	0.007	3	109.4607	0.007	3	109.2648	0.134	25
490	442	951	0:SP3_SP-NON_SPD5	C	B[4x3,4,4]	H	5:3:1:1:	6:6:5:5:4:	4:	B[4x3,4,4]-5:C[6a]-3:H-1:H-1:	B[6x3,4,4]-6:B[6x3,4,4]-6:B[4x3,4,4]-5:B[4x3,4,4]-5:C-4:	C-4:	C(B[4x3,4,4]B[4x3,4,4]2B[6x3,4,4]2)(C[6a]C[6a]2)(H)2	B[4x3,4,4](B[6x3,4,4]B[4x3,4,4]B[6x3,4,4]2H[3x3]C)2(B[4x3,4,4]B[4x3,4,4]B[6x3,4,4]2C)2(CC[6a]HH)	H(CB[4x3,4,4]C[6a]H)	C(B[4x3,4,4]B[4x3,4,4]2B[6x3,4,4]2)(C[6a]C[6a]2)(H)2	B[4x3,4,4](B[6x3,4,4]B[4x3,4,4]B[6x3,4,4]2H[3x3]C)2(B[4x3,4,4]B[4x3,4,4]B[6x3,4,4]2C)2(CC[6a]HH){1|C<4>}	H(CB[4x3,4,4]C[6a]H)	109.0481	0.436	12	109.0481	0.190	12	109.0481	0.190	12	109.0481	0.190	12	109.0481	0.190	12	109.2648	0.134	25
490	442	951	0:SP3_SP-NON_SPD5	C	B[4x3,4x5,4x6]	H	5:1:1:1:	6:6:6:6:4:	4:	B[4x3,4x5,4x6]-5:H-1:H-1:H-1:	B[5x3,4,9x5,6,6]-6:B[5x3,4,9x5,6,6]-6:B[5x3,4,9x5,6,6]-6:C[5x3,4,9x5,6,6]-6:C-4:	C-4:	C(B[4x3,4x5,4x6]B[5x3,4,9x5,6,6]3C[5x3,4,9x5,6,6])(H)3	B[4x3,4x5,4x6](B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]3C[5x3,4,9x5,6,6]C)2(B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4I)(C[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4H)(CH3)	H(CB[4x3,4x5,4x6]HH)	C(B[4x3,4x5,4x6]B[5x3,4,9x5,6,6]3C[5x3,4,9x5,6,6])(H)3	B[4x3,4x5,4x6](B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]3C[5x3,4,9x5,6,6]C)2(B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4I)(C[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4H)(CH3){1|C<5>,4|C<4>}	H(CB[4x3,4x5,4x6]HH)	109.4553	0.053	6	109.4553	0.003	6	109.4660	0.002	10	109.4660	0.002	10	109.4660	0.002	10	109.2648	0.134	25
490	442	951	0:SP3_SP-NON_SPD5	C	B[4x3,4x5,4x6]	H	5:1:1:1:	6:6:6:6:4:	4:	B[4x3,4x5,4x6]-5:H-1:H-1:H-1:	B[5x3,4,9x5,6,6]-6:B[5x3,4,9x5,6,6]-6:B[5x3,4,9x5,6,6]-6:C[5x3,4,9x5,6,6]-6:C-4:	C-4:	C(B[4x3,4x5,4x6]B[5x3,4,9x5,6,6]3C[5x3,4,9x5,6,6])(H)3	B[4x3,4x5,4x6](B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]3C[5x3,4,9x5,6,6]C)2(B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4O)(C[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4H)(CH3)	H(CB[4x3,4x5,4x6]HH)	C(B[4x3,4x5,4x6]B[5x3,4,9x5,6,6]3C[5x3,4,9x5,6,6])(H)3	B[4x3,4x5,4x6](B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]3C[5x3,4,9x5,6,6]C)2(B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4O)(C[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4H)(CH3){1|C<5>,4|C<4>}	H(CB[4x3,4x5,4x6]HH)	109.4820	0.045	4	109.4820	0.002	4	109.4660	0.002	10	109.4660	0.002	10	109.4660	0.002	10	109.2648	0.134	25
490	466	466	0:SP3_SP3_SP3	C	C[3x6]	C[3x6]	3:4:4:2:	4:4:4:4:	4:4:4:4:	C[5a]-3:C[3x6]-4:C[3x6]-4:O-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C(C[5a]C[5a]O[5a])(C[3x6]C[6,6]3)2(OH)	C[3x6](C[6,6]C[3x6]HH)3(CC[3x6]C[5a]O)	C[3x6](C[6,6]C[3x6]HH)3(CC[3x6]C[5a]O)	C(C[5a]C[5a]O[5a])(C[3x6]C[6,6]3)2(OH)	C[3x6](C[6,6]C[3x6]HH)3(CC[3x6]C[5a]O){3|C<4>,3|H<1>}	C[3x6](C[6,6]C[3x6]HH)3(CC[3x6]C[5a]O){3|C<4>,3|H<1>}	120.9200	0.000	1	120.9200	0.000	1	120.7920	0.033	2	120.7920	0.033	2	121.0176	0.186	5	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[3x6]	C[3x6]	3:4:4:2:	4:4:4:4:	4:4:4:4:	C[5a]-3:C[3x6]-4:C[3x6]-4:O-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C(C[5a]C[5a]S[5a])(C[3x6]C[6,6]3)2(OH)	C[3x6](C[6,6]C[3x6]HH)3(CC[3x6]C[5a]O)	C[3x6](C[6,6]C[3x6]HH)3(CC[3x6]C[5a]O)	C(C[5a]C[5a]S[5a])(C[3x6]C[6,6]3)2(OH)	C[3x6](C[6,6]C[3x6]HH)3(CC[3x6]C[5a]O){3|C<4>,3|H<1>}	C[3x6](C[6,6]C[3x6]HH)3(CC[3x6]C[5a]O){3|C<4>,3|H<1>}	120.6640	0.000	1	120.6640	0.000	1	120.7920	0.033	2	120.7920	0.033	2	121.0176	0.186	5	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[3x6]	C[3x6]	4:4:3:1:	4:4:4:4:	4:4:4:4:	C[3x6]-4:C[3x6]-4:C[6a]-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C(C[3x6]C[6,6]3)2(C[6a]C[6a]2)(H)	C[3x6](C[6,6]C[3x6]HH)3(CC[3x6]C[6a]H)	C[3x6](C[6,6]C[3x6]HH)3(CC[3x6]C[6a]H)	C(C[3x6]C[6,6]3)2(C[6a]C[6a]2)(H)	C[3x6](C[6,6]C[3x6]HH)3(CC[3x6]C[6a]H){3|C<4>,3|H<1>}	C[3x6](C[6,6]C[3x6]HH)3(CC[3x6]C[6a]H){3|C<4>,3|H<1>}	121.4680	0.040	2	121.4680	0.002	2	121.4680	0.002	2	121.4680	0.002	2	121.0176	0.186	5	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[3x6]	C[3x6]	4:4:3:2:	4:4:4:4:	4:4:4:4:	C[3x6]-4:C[3x6]-4:C[6a]-3:O-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C(C[3x6]C[6,6]3)2(C[6a]C[6a]2)(OH)	C[3x6](C[6,6]C[3x6]HH)3(CC[3x6]C[6a]O)	C[3x6](C[6,6]C[3x6]HH)3(CC[3x6]C[6a]O)	C(C[3x6]C[6,6]3)2(C[6a]C[6a]2)(OH)	C[3x6](C[6,6]C[3x6]HH)3(CC[3x6]C[6a]O){3|C<4>,3|H<1>}	C[3x6](C[6,6]C[3x6]HH)3(CC[3x6]C[6a]O){3|C<4>,3|H<1>}	120.5680	0.000	1	120.5680	0.000	1	120.5680	0.000	1	120.5680	0.000	1	121.0176	0.186	5	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6,6]	C[6]	4:4:1:1:	4:3:2:4:	4:4:4:1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[6]-3:O[6]-2:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6,6]C[6,6]C[6]O[6])(C[6]C[6]2H)(H)2	C[6,6](C[6,6]C[6]2Cl)(C[6]C[6,6a]O)(O[6]C[6])(CC[6]HH)	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CC[6,6]HH)(H)	C(C[6,6]C[6,6]C[6]O[6])(C[6]C[6]2H)(H)2	C[6,6](C[6,6]C[6]2Cl)(C[6]C[6,6a]O)(O[6]C[6])(CC[6]HH){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CC[6,6]HH)(H){1|Cl<1>,1|C<4>,3|H<1>}	119.7230	0.000	1	119.7230	0.000	1	119.7230	0.000	1	119.7230	0.000	1	119.7230	0.000	1	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	3:4:4:1:	4:3:3:1:	4:3:3:1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C-4:C[6]-3:C[6]-3:H-1:	C-4:C[6]-3:C[6]-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)2(H)	C[6](CC[6a]C[6]H)(C[6]O[6]O)2(H)	C[6](CC[6a]C[6]H)(C[6]O[6]O)2(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)2(H)	C[6](CC[6a]C[6]H)(C[6]O[6]O)2(H){1|C<4>}	C[6](CC[6a]C[6]H)(C[6]O[6]O)2(H){1|C<4>}	115.9370	0.000	1	115.9370	0.000	1	115.9370	0.000	1	115.9370	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	3:4:4:1:	4:4:3:1:	4:3:3:1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C-4:C[6]-4:C[6]-3:H-1:	C-4:S[6]-3:S[6]-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(C[6]S[6]2H)(H)	C[6](CC[6a]C[6]H)(C[6]C[6]HH)(C[6]C[6]O)(H)	C[6](CC[6a]C[6]H)(S[6]C[6]O)2(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(C[6]S[6]2H)(H)	C[6](CC[6a]C[6]H)(C[6]C[6]HH)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	C[6](CC[6a]C[6]H)(S[6]C[6]O)2(H){1|C<4>,4|H<1>}	114.6390	0.000	1	114.6390	0.000	1	114.6390	0.000	1	114.6390	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	3:2:4:1:	3:2:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6a]-3:O[6]-2:C-4:H-1:	C[6]-3:O[6]-2:C-4:H-1:	C(C[6]C[6,6a]O[6]H)(C[6]C[6]O[6]H)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CC[6]HH)(H)	C[6](C[6]C[6,6a]O)(O[6]C[6])(CC[6]HH)(H)	C(C[6]C[6,6a]O[6]H)(C[6]C[6]O[6]H)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CC[6]HH)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]O)(O[6]C[6])(CC[6]HH)(H){1|C<4>,1|H<1>,2|C<3>}	117.3170	0.000	1	117.3170	0.000	1	117.3170	0.000	1	117.3170	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	3:2:4:1:	3:2:4:2:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6a]-3:O[6]-2:C-4:H-1:	C[6]-3:O[6]-2:C-4:O-2:	C(C[6]C[6,6a]O[6]H)(C[6]C[6]O[6]O)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CC[6]HH)(H)	C[6](C[6]C[6,6a]O)(O[6]C[6])(CC[6]HH)(OH)	C(C[6]C[6,6a]O[6]H)(C[6]C[6]O[6]O)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CC[6]HH)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]O)(O[6]C[6])(CC[6]HH)(OH){1|C<4>,1|H<1>,2|C<3>}	114.7630	0.000	1	114.7630	0.000	1	114.7630	0.000	1	114.7630	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	3:2:4:1:	4:4:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-3:N[6]-2:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[6]N[6]H)(C[6]C[6]2H)(H)2	C[6](C[6]N[6]O)(N[6]C[6])(CC[6]HH)(H)	C[6](C[6]C[6]HH)2(CC[6]HH)(H)	C(C[6]C[6]N[6]H)(C[6]C[6]2H)(H)2	C[6](C[6]N[6]O)(N[6]C[6])(CC[6]HH)(H){1|C<4>,1|O<2>}	C[6](C[6]C[6]HH)2(CC[6]HH)(H){1|C<4>,4|H<1>}	117.2300	0.000	1	117.2300	0.000	1	117.2300	0.000	1	117.2300	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[5a,6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[5a,6]N[6]H)(C[6]C[6]2H)(H)2	C[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6]H)(CC[6]HH)(H)	C[6](C[6]C[6]HH)2(CC[6]HH)(H)	C(C[6]C[5a,6]N[6]H)(C[6]C[6]2H)(H)2	C[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6]H)(CC[6]HH)(H){1|C<4>,1|O<1>,2|C<3>}	C[6](C[6]C[6]HH)2(CC[6]HH)(H){1|C<4>,4|H<1>}	115.9255	0.815	2	115.9255	0.665	2	115.9255	0.665	2	115.9255	0.665	2	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	3:3:4:2:	4:4:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6,6]-3:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[6,6a]C[6,6]O)(C[6]C[6]2H)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]O[6])(CC[6]HH)(OH)	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CC[6]HH)(H)	C(C[6]C[6,6a]C[6,6]O)(C[6]C[6]2H)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]O[6])(CC[6]HH)(OH){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CC[6]HH)(H){1|Cl<1>,1|C<4>,3|H<1>}	118.4130	0.000	1	118.4130	0.000	1	118.4130	0.000	1	118.4130	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	3:4:4:1:	4:3:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[5a,6]-3:N[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C(C[6]C[5a,6]N[6]H)(C[6]C[6]2H)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]HH)(CC[6]HH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC[6]HH)(H)	C(C[6]C[5a,6]N[6]H)(C[6]C[6]2H)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]HH)(CC[6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC[6]HH)(H){2|H<1>,2|O<2>}	119.0015	0.824	2	119.0015	0.679	2	119.0015	0.679	2	119.0015	0.679	2	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[6]2H)2(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6]HH)(H)	C[6](C[6]C[6]HH)2(CC[6]HH)(H)	C(C[6]C[6]2H)2(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6]HH)(H){2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)2(CC[6]HH)(H){1|C<4>,4|H<1>}	116.2500	0.429	2	116.2500	0.184	2	116.2500	0.184	2	115.7468	0.511	4	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[6]-4:C[6]-4:H-1:H-1:	N[6]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[6]N[6]H)(C[6]C[6]2H)(H)2	C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(CC[6]HH)(H)	C[6](C[6]C[6]HH)2(CC[6]HH)(H)	C(C[6]C[6]N[6]H)(C[6]C[6]2H)(H)2	C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(CC[6]HH)(H){1|N<3>,2|C<3>,2|O<1>}	C[6](C[6]C[6]HH)2(CC[6]HH)(H){1|C<4>,4|H<1>}	115.2435	0.579	2	115.2435	0.335	2	115.2435	0.335	2	115.7468	0.511	4	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	3:4:4:4:	4:4:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[5a]-3:C[6]-4:N[6]-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[5a]C[6]N[6])(C[6]C[6]2H)(H)2	C[6](C[5a]N[5a]2)(C[6]C[6]HH)(N[6]C[6]HH)(CC[6]HH)	C[6](C[6]C[6]HH)2(CC[6]HH)(H)	C(C[6]C[5a]C[6]N[6])(C[6]C[6]2H)(H)2	C[6](C[5a]N[5a]2)(C[6]C[6]HH)(N[6]C[6]HH)(CC[6]HH){2|C<4>,2|N<2>,4|H<1>}	C[6](C[6]C[6]HH)2(CC[6]HH)(H){1|C<4>,4|H<1>}	119.8860	0.000	1	119.8860	0.000	1	119.8860	0.000	1	119.8860	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:2:4:1:	2:2:4:4:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	S[6]-2:S[6]-2:C-4:C-4:	C(C[6]C[6]O[6]H)(C[6]S[6]2C)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]HH)(H)	C[6](S[6]C[6])2(CC[6]HH)(CC3)	C(C[6]C[6]O[6]H)(C[6]S[6]2C)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]HH)(H){1|H<1>,2|C<4>,2|O<2>}	C[6](S[6]C[6])2(CC[6]HH)(CC3){1|C<4>,4|H<1>}	120.3740	0.338	2	120.3740	0.114	2	120.3740	0.114	2	120.3740	0.114	2	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C(C[6]C[6]O[6]H)2(H)2	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CC[6]HH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]HH)(H)	C(C[6]C[6]O[6]H)2(H)2	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CC[6]HH)(H){1|O<1>,2|C<3>}	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]HH)(H){2|C<4>,3|H<1>}	113.2157	1.056	9	113.2157	1.115	9	113.7222	1.714	12	113.7222	1.714	12	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C(C[6]C[6]O[6]H)2(H)2	C[6](C[6]C[6]HH)(O[6]C[5,6])(CC[6]HH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]HH)(H)	C(C[6]C[6]O[6]H)2(H)2	C[6](C[6]C[6]HH)(O[6]C[5,6])(CC[6]HH)(H){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]HH)(H){2|C<4>,3|H<1>}	115.5760	0.170	2	115.5760	0.029	2	113.7222	1.714	12	113.7222	1.714	12	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C(C[6]C[6]O[6]H)2(H)2	C[6](C[6]C[6]HH)(O[6]C[6,6])(CC[6]HH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]HH)(H)	C(C[6]C[6]O[6]H)2(H)2	C[6](C[6]C[6]HH)(O[6]C[6,6])(CC[6]HH)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]HH)(H){1|C<3>,1|H<1>,1|O<1>}	114.5740	0.000	1	114.5740	0.000	1	113.7222	1.714	12	113.7222	1.714	12	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:2:4:1:	4:2:4:4:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C(C[6]C[6,6]O[6]H)(C[6]C[6]O[6]C)(H)2	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CC[6]HH)(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CC[6]HH)(CH3)	C(C[6]C[6,6]O[6]H)(C[6]C[6]O[6]C)(H)2	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CC[6]HH)(H){2|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CC[6]HH)(CH3){2|H<1>,3|C<4>}	118.2850	0.000	1	118.2850	0.000	1	118.2850	0.000	1	118.2850	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:3:4:1:	3:2:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	C[6,6]-3:O[6]-2:C-4:H-1:	C(C[6]C[5,6]C[6]H)(C[6]C[6,6]O[6]H)(H)2	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]2)(CC[6]HH)(H)	C[6](C[6,6]C[6,6]C[6])(O[6]O[6])(CC[6]HH)(H)	C(C[6]C[5,6]C[6]H)(C[6]C[6,6]O[6]H)(H)2	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]2)(CC[6]HH)(H){2|C<3>,2|O<2>,3|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6])(O[6]O[6])(CC[6]HH)(H){5|C<4>}	115.5720	0.000	1	115.5720	0.000	1	115.5720	0.000	1	115.5720	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:3:4:1:	4:3:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C(C[6]C[6,6]C[6]H)(C[6]C[6]2H)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CC[6]HH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]H)(C[6]C[6]2H)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CC[6]HH)(H){3|C<4>,5|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[6]HH)(H){1|C<4>,1|H<1>,2|C<2>}	119.4170	0.000	1	119.4170	0.000	1	119.4170	0.000	1	120.5995	2.797	2	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:3:4:1:	4:3:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C(C[6]C[6]2H)2(H)2	C[6](C[6]C[6]CC)(C[6]C[6]O)(CC[6]HH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[6]HH)(H)	C(C[6]C[6]2H)2(H)2	C[6](C[6]C[6]CC)(C[6]C[6]O)(CC[6]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	121.7820	0.000	1	121.7820	0.000	1	121.7820	0.000	1	120.5995	2.797	2	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[6]2H)2(H)2	C[6](C[6]C[6]2H)(C[6]C[6]O)(CC[6]HH)(H)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CC[6]HH)(H)	C(C[6]C[6]2H)2(H)2	C[6](C[6]C[6]2H)(C[6]C[6]O)(CC[6]HH)(H){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CC[6]HH)(H){1|C<3>,1|C<4>,1|O<1>}	114.7850	0.000	2	114.7850	0.000	2	114.7850	0.000	2	114.7850	0.000	2	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:3:4:4:	3:3:4:4:	C[6]-4:C[6]-4:H-1:H-1:	C[3,6]-4:C[6]-3:C-4:C-4:	C[6]-3:C[6]-3:C-4:C-4:	C(C[6]C[3,6]C[6]C)(C[6]C[6]2C)(H)2	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(CC[6]HH)(CC3)	C[6](C[6]C[6]H)2(CC[6]HH)(CC3)	C(C[6]C[3,6]C[6]C)(C[6]C[6]2C)(H)2	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(CC[6]HH)(CC3){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]H)2(CC[6]HH)(CC3){1|C<3>,2|C<4>}	127.8980	0.000	1	127.8980	0.000	1	127.8980	0.000	1	127.8980	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:4:4:1:	4:3:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C(C[6]C[6,6]C[6]H)(C[6]C[6]N[6]H)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6]HH)(H)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]H)(C[6]C[6]N[6]H)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6]HH)(H){1|N<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]H)(CC[6]HH)(H){1|C<4>,4|H<1>}	116.1410	0.000	1	116.1410	0.000	1	116.1410	0.000	1	117.1935	1.916	4	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:4:4:1:	4:3:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C(C[6]C[6]2H)2(H)2	C[6](C[6]C[3,6]CC)(C[6]C[6]HH)(CC[6]HH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[6]HH)(H)	C(C[6]C[6]2H)2(H)2	C[6](C[6]C[3,6]CC)(C[6]C[6]HH)(CC[6]HH)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	116.2100	0.000	1	116.2100	0.000	1	117.5443	2.135	3	117.1935	1.916	4	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:4:4:1:	4:3:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C(C[6]C[6]2H)2(H)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]HH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[6]HH)(H)	C(C[6]C[6]2H)2(H)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[6]HH)(H){1|C<4>,2|H<1>,2|O<2>}	119.1060	0.000	1	119.1060	0.000	1	117.5443	2.135	3	117.1935	1.916	4	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:4:4:1:	4:3:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C(C[6]C[6]2H)2(H)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CC[6]HH)(H)	C[6](C[6]C[6]2H)(C[6]C[6]O)(CC[6]HH)(H)	C(C[6]C[6]2H)2(H)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CC[6]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]2H)(C[6]C[6]O)(CC[6]HH)(H){1|N<3>,2|C<4>,5|H<1>}	117.3170	0.000	1	117.3170	0.000	1	117.5443	2.135	3	117.1935	1.916	4	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[6]2H)2(H)2	C[6](C[6]C[6]HH)2(CC[6]HH)(H)	C[6](C[6]C[6]HH)2(CC[6]HH)(H)	C(C[6]C[6]2H)2(H)2	C[6](C[6]C[6]HH)2(CC[6]HH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)2(CC[6]HH)(H){1|C<4>,4|H<1>}	120.5640	0.000	1	120.5640	0.000	1	120.5640	0.000	1	120.5640	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:4:4:2:	4:4:4:2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:O-2:	C(C[6]C[6]2O)2(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CC[6]HH)(OH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]HH)(OH)	C(C[6]C[6]2O)2(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CC[6]HH)(OH){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]HH)(OH){1|C<4>,4|H<1>}	122.0490	0.000	1	122.0490	0.000	1	122.0490	0.000	1	122.0490	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:4:4:4:	3:2:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-3:O[6]-2:C-4:H-1:	C(C[6]C[6]O[6]H)(C[6]C[6]2C)(H)2	C[6](C[6]C[5,6]C[6]H)(C[6]C[6]HH)(CC[6]HH)(CH3)	C[6](C[6]C[6]C)(O[6]O[6])(CC[6]HH)(H)	C(C[6]C[6]O[6]H)(C[6]C[6]2C)(H)2	C[6](C[6]C[5,6]C[6]H)(C[6]C[6]HH)(CC[6]HH)(CH3){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[6]C)(O[6]O[6])(CC[6]HH)(H){1|C<4>,1|H<1>}	118.2105	0.204	2	118.2105	0.042	2	118.5433	0.353	3	118.5433	0.353	3	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:4:4:4:	3:2:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-3:O[6]-2:C-4:H-1:	C(C[6]C[6]O[6]H)(C[6]C[6]2C)(H)2	C[6](C[6]C[5,6]C[6]H)(C[6]C[6]HH)(CC[6]HH)(CHHO)	C[6](C[6]C[6]C)(O[6]O[6])(CC[6]HH)(H)	C(C[6]C[6]O[6]H)(C[6]C[6]2C)(H)2	C[6](C[6]C[5,6]C[6]H)(C[6]C[6]HH)(CC[6]HH)(CHHO){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[6]C)(O[6]O[6])(CC[6]HH)(H){1|C<4>,1|H<1>}	119.2090	0.000	1	119.2090	0.000	1	118.5433	0.353	3	118.5433	0.353	3	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[6]2H)(C[6]C[6]3)(H)2	C[6](C[6]C[6]BrH)(C[6]C[6]2O)(C[6]O[6]HH)(CC[6]HH)	C[6](C[6]C[6,6]HH)2(CC[6]HH)(H)	C(C[6]C[6]2H)(C[6]C[6]3)(H)2	C[6](C[6]C[6]BrH)(C[6]C[6]2O)(C[6]O[6]HH)(CC[6]HH){1|O<2>,2|C<4>,6|H<1>}	C[6](C[6]C[6,6]HH)2(CC[6]HH)(H){2|H<1>,3|C<4>}	122.0320	0.000	1	122.0320	0.000	1	122.0320	0.000	1	122.0320	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:2:1:	2:3:4:1:	4:4:4:1:	C[6]-4:C[6]-4:O-2:H-1:	N[6]-2:C[6]-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[6]N[6]H)(C[6]C[6]2H)(OH)(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6]HO)(H)	C[6](C[6]C[6]HH)2(CC[6]HO)(H)	C(C[6]C[6]N[6]H)(C[6]C[6]2H)(OH)(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6]HO)(H){2|C<4>}	C[6](C[6]C[6]HH)2(CC[6]HO)(H){1|C<4>,4|H<1>}	115.1790	0.000	1	115.1790	0.000	1	115.1790	0.000	1	115.1790	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:2:1:	4:4:4:1:	4:3:4:1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C(C[6]C[6]2H)2(OC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]HO)(CC[6]HO)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[6]HO)(H)	C(C[6]C[6]2H)2(OC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]HO)(CC[6]HO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[6]HO)(H){1|C<4>,1|O<2>,3|H<1>}	115.5330	0.000	1	115.5330	0.000	1	115.5330	0.000	1	115.5330	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C[6]-4:O-2:H-1:	C[3,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[3,6]C[6]H)(C[6]C[6]2H)(OH)(H)	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]CC)(CC[6]HO)(H)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]HO)(H)	C(C[6]C[3,6]C[6]H)(C[6]C[6]2H)(OH)(H)	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]CC)(CC[6]HO)(H){1|C<4>,1|O<2>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]HO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	116.5910	0.000	1	116.5910	0.000	1	116.5910	0.000	1	114.9520	2.055	3	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C[6]-4:O-2:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[5,6]C[6]H)(C[6]C[6]2H)(OH)(H)	C[6](C[5,6]C[6]O[5]2)(C[6]S[6]HH)(CC[6]HO)(H)	C[6](C[6]C[6]HO)(C[6]S[6]HH)(CC[6]HO)(H)	C(C[6]C[5,6]C[6]H)(C[6]C[6]2H)(OH)(H)	C[6](C[5,6]C[6]O[5]2)(C[6]S[6]HH)(CC[6]HO)(H){1|H<1>,4|C<4>}	C[6](C[6]C[6]HO)(C[6]S[6]HH)(CC[6]HO)(H){1|C<4>,2|H<1>}	113.9310	0.000	1	113.9310	0.000	1	113.9310	0.000	1	114.9520	2.055	3	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[6]2H)2(OH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6]HO)(H)	C[6](C[6]C[6]HH)2(CC[6]HO)(H)	C(C[6]C[6]2H)2(OH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6]HO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)2(CC[6]HO)(H){1|C<4>,4|H<1>}	114.3340	0.000	1	114.3340	0.000	1	114.3340	0.000	1	114.9520	2.055	3	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:2:1:	4:4:4:1:	4:4:4:2:	C[6]-4:C[6]-4:O-2:H-1:	C[4,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C(C[6]C[4,6]C[6]H)(C[6]C[6]2O)(OC)(H)	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[6]CC)(CC[6]HO)(H)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]HO)(OH)	C(C[6]C[4,6]C[6]H)(C[6]C[6]2O)(OC)(H)	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[6]CC)(CC[6]HO)(H){1|C<4>,1|F<1>,1|O<2>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]HO)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	119.2810	0.000	1	119.8965	0.758	2	119.8965	0.758	2	119.8965	0.758	2	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:2:1:	4:4:4:1:	4:4:4:2:	C[6]-4:C[6]-4:O-2:H-1:	C[4,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C(C[6]C[4,6]C[6]H)(C[6]C[6]2O)(OC)(H)	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[6]CC)(CC[6]HO)(H)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]HO)(OH)	C(C[6]C[4,6]C[6]H)(C[6]C[6]2O)(OC)(H)	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[6]CC)(CC[6]HO)(H){1|C<4>,1|F<1>,1|O<2>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]HO)(OH){1|C<3>,1|C<4>,1|O<1>}	120.5120	0.000	1	119.8965	0.758	2	119.8965	0.758	2	119.8965	0.758	2	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:2:1:	4:4:4:2:	4:4:4:1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[4,6]-4:C[6]-4:C-4:H-1:	C(C[6]C[4,6]C[6]H)(C[6]C[6]2O)(OC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]HO)(OH)	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[6]CC)(CC[6]HO)(H)	C(C[6]C[4,6]C[6]H)(C[6]C[6]2O)(OC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]HO)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[6]CC)(CC[6]HO)(H){1|C<4>,2|O<2>,4|H<1>}	117.9434	1.034	8	117.9434	1.069	8	117.9434	1.069	8	117.7049	1.447	9	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:2:1:	4:4:4:2:	4:4:4:1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[6]2H)(C[6]C[6]2O)(OC)(H)	C[6](C[6]C[3,6]HH)(C[6]C[6]HH)(CC[6]HO)(OSi)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6]HO)(H)	C(C[6]C[6]2H)(C[6]C[6]2O)(OC)(H)	C[6](C[6]C[3,6]HH)(C[6]C[6]HH)(CC[6]HO)(OSi){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6]HO)(H){1|C<4>,4|H<1>}	115.7970	0.000	1	115.7970	0.000	1	115.7970	0.000	1	117.7049	1.447	9	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:2:1:	4:4:4:3:	4:4:4:1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[6]2C)(C[6]C[6]2H)(OH)(H)	C[6](C[6]C[6]HH)2(CC[6]HO)(COO)	C[6](C[6]C[6]HH)2(CC[6]HO)(H)	C(C[6]C[6]2C)(C[6]C[6]2H)(OH)(H)	C[6](C[6]C[6]HH)2(CC[6]HO)(COO){1|C<3>,3|H<1>}	C[6](C[6]C[6]HH)2(CC[6]HO)(H){1|C<4>,4|H<1>}	115.7920	0.000	1	115.7920	0.000	1	115.7920	0.000	1	115.7920	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:2:1:	4:4:4:4:	4:3:4:4:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:C-4:	C(C[6]C[6]2C)2(OH)(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HO)(CC[6]HO)(CH3)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CC[6]HO)(CH3)	C(C[6]C[6]2C)2(OH)(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HO)(CC[6]HO)(CH3){2|C<4>,2|O<2>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]C)(CC[6]HO)(CH3){2|H<1>,3|C<4>}	124.8100	0.000	1	124.8100	0.000	1	124.8100	0.000	1	124.8100	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:2:2:	4:4:4:1:	4:4:4:1:	C[6]-4:C[6]-4:C-2:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[6]2H)2(CN)(OH)	C[6](C[6]C[6]HH)2(CC[6]CO)(H)	C[6](C[6]C[6]HH)2(CC[6]CO)(H)	C(C[6]C[6]2H)2(CN)(OH)	C[6](C[6]C[6]HH)2(CC[6]CO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)2(CC[6]CO)(H){1|C<4>,4|H<1>}	114.7470	0.000	1	114.7470	0.000	1	114.7470	0.000	1	114.7470	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:3:1:	3:3:4:1:	3:3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C(C[6]C[6]2H)2(CCO)(H)	C[6](C[6]N[6]O)2(CC[6]CH)(H)	C[6](C[6]N[6]O)2(CC[6]CH)(H)	C(C[6]C[6]2H)2(CCO)(H)	C[6](C[6]N[6]O)2(CC[6]CH)(H){1|C<3>,2|C<4>}	C[6](C[6]N[6]O)2(CC[6]CH)(H){1|C<3>,2|C<4>}	116.2760	0.000	1	116.2760	0.000	1	116.2760	0.000	1	116.2760	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:3:2:	4:4:4:1:	4:4:4:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[6]2H)2(COO)(OH)	C[6](C[6]C[6]HH)2(CC[6]CO)(H)	C[6](C[6]C[6]HH)2(CC[6]CO)(H)	C(C[6]C[6]2H)2(COO)(OH)	C[6](C[6]C[6]HH)2(CC[6]CO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)2(CC[6]CO)(H){1|C<4>,4|H<1>}	114.1150	0.000	1	114.1150	0.000	1	114.1150	0.000	1	114.1150	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:3:3:	4:4:4:1:	4:4:4:1:	C[6]-4:C[6]-4:B[6]-3:C-3:	C-4:C[6]-4:C[6]-4:H-1:	C-4:C[6]-4:C[6]-4:H-1:	C(C[6]C[6]2H)2(B[6]O[6]2)(CCH)	C[6](CB[6]C[6]C)(C[6]C[6]HH)2(H)	C[6](CB[6]C[6]C)(C[6]C[6]HH)2(H)	C(C[6]C[6]2H)2(B[6]O[6]2)(CCH)	C[6](CB[6]C[6]C)(C[6]C[6]HH)2(H){1|C<4>,4|H<1>}	C[6](CB[6]C[6]C)(C[6]C[6]HH)2(H){1|C<4>,4|H<1>}	111.9280	0.000	1	111.9280	0.000	1	111.9280	0.000	1	111.9280	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:4:1:	3:2:4:4:	4:4:4:1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-3:N[6]-2:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[6]N[6]C)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]O[6]O)(N[6]C[6])(CC[6]CH)(CH3)	C[6](C[6]C[6]HH)2(CC[6]CH)(H)	C(C[6]C[6]N[6]C)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]O[6]O)(N[6]C[6])(CC[6]CH)(CH3){1|C<4>,1|O<2>}	C[6](C[6]C[6]HH)2(CC[6]CH)(H){1|C<4>,4|H<1>}	113.1785	1.466	2	113.1785	2.149	2	113.1785	2.149	2	113.1785	2.149	2	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:4:1:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C(C[6]C[6]O[6]H)2(CH3)(H)	C[6](C[6]C[5,6]CH)(O[6]C[5,6])(CC[6]CH)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6]CH)(H)	C(C[6]C[6]O[6]H)2(CH3)(H)	C[6](C[6]C[5,6]CH)(O[6]C[5,6])(CC[6]CH)(H){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6]CH)(H){1|H<1>,1|O<2>,3|C<4>}	109.0030	0.000	1	109.0030	0.000	1	110.1215	2.502	2	110.1215	2.502	2	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:4:1:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C(C[6]C[6]O[6]H)2(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6]CH)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6]CH)(H)	C(C[6]C[6]O[6]H)2(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6]CH)(H){1|C<3>,1|C<4>,1|O<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6]CH)(H){1|C<3>,1|C<4>,1|O<1>}	111.2400	0.000	1	111.2400	0.000	1	110.1215	2.502	2	110.1215	2.502	2	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:4:2:	4:4:4:1:	4:2:4:2:	C[6]-4:C[6]-4:C-4:O-2:	C[5,6]-4:C[6]-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:O-2:	C(C[6]C[5,6]C[6]H)(C[6]C[6]O[6]O)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2H)(CC[6]CO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]CO)(OH)	C(C[6]C[5,6]C[6]H)(C[6]C[6]O[6]O)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2H)(CC[6]CO)(H){1|C<3>,2|O<2>,3|H<1>,5|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]CO)(OH){1|O<1>,3|C<4>}	111.8720	0.000	1	111.8720	0.000	1	111.8720	0.000	1	111.8720	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	466	0:SP3_SP3_SP3	C	C[6]	C[6]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C(C[6]C[6]2H)2(CH3)2	C[6](C[6]C[6]HH)2(CC[6]CC)(H)	C[6](C[6]C[6]HH)2(CC[6]CC)(H)	C(C[6]C[6]2H)2(CH3)2	C[6](C[6]C[6]HH)2(CC[6]CC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)2(CC[6]CC)(H){1|C<4>,4|H<1>}	110.8920	0.000	1	110.8920	0.000	1	110.8920	0.000	1	110.8920	0.000	1	116.4831	10.695	74	116.8070	11.220	80
490	466	474	0:SP3_SP3_SP3	C	C[3x6]	C[5]	4:4:1:1:	4:4:4:4:	3:4:4:3:	C[5]-4:C[3x6]-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C[6a]-3:C[5]-4:C-4:C[5]-3:	C(C[5]C[6a]C[5]2)(C[3x6]C[6,6]3)(H)2	C[3x6](C[6,6]C[6,6]HH)3(CC[5]HH)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[3x6]HH)(C[5]C[5]O)	C(C[5]C[6a]C[5]2)(C[3x6]C[6,6]3)(H)2	C[3x6](C[6,6]C[6,6]HH)3(CC[5]HH){1|C<4>,6|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[3x6]HH)(C[5]C[5]O){2|C<3>,6|H<1>}	122.1400	0.000	1	122.1400	0.000	1	122.1400	0.000	1	122.1400	0.000	1	122.1400	0.000	1	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6,6]	C[5]	4:4:1:1:	4:3:4:3:	4:4:2:4:	C[6,6]-4:C[5]-4:H-1:H-1:	C[5,3x6]-4:C[6,6]-3:C-4:C-3:	C[5]-4:C-4:O[5]-2:C-4:	C(C[6,6]C[5,3x6]C[6,6]C)(C[5]C[5]O[5]C)(H)2	C[6,6](C[5,3x6]C[5,6,6]2O)(C[6,6]C[3x6]O)(CC[5]HH)(CC[6a]O)	C[5](C[5]C[5]CH)(CC[6,6]HH)(O[5]C[5])(CH3)	C(C[6,6]C[5,3x6]C[6,6]C)(C[5]C[5]O[5]C)(H)2	C[6,6](C[5,3x6]C[5,6,6]2O)(C[6,6]C[3x6]O)(CC[5]HH)(CC[6a]O){1|C<3>,6|C<4>}	C[5](C[5]C[5]CH)(CC[6,6]HH)(O[5]C[5])(CH3){1|C<4>,1|O<2>,2|H<1>}	113.1150	0.000	1	113.1150	0.000	1	113.1150	0.000	1	113.1150	0.000	1	115.3115	9.649	2	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6,6]	C[5]	4:4:4:2:	4:4:4:1:	4:4:4:1:	C[6,6]-4:C[5]-4:C-4:O-2:	C[5,6,6]-4:C[5,6,6]-4:C-4:H-1:	C[3,5]-4:C[5]-4:C-4:H-1:	C(C[6,6]C[5,6,6]2H)(C[5]C[3,5]C[5]H)(CH3)(OH)	C[6,6](C[5,6,6]C[5,6]O[5,6]H)(C[5,6,6]C[5,6]2C)(CC[5]CO)(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6,6]CO)(H)	C(C[6,6]C[5,6,6]2H)(C[5]C[3,5]C[5]H)(CH3)(OH)	C[6,6](C[5,6,6]C[5,6]O[5,6]H)(C[5,6,6]C[5,6]2C)(CC[5]CO)(H){1|O<2>,2|C<4>,5|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6,6]CO)(H){1|H<1>,2|C<4>}	117.5080	0.000	1	117.5080	0.000	1	117.5080	0.000	1	117.5080	0.000	1	115.3115	9.649	2	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5,5]	4:4:1:1:	4:3:3:1:	3:3:4:4:	C[5,5]-4:C[6]-4:H-1:H-1:	C-4:C[6]-3:N[6]-3:H-1:	C[5,6a]-3:C[5,6]-3:C[5,5]-4:C-4:	C(C[5,5]C[5,6a]C[5,5]C[5,6])(C[6]C[6]N[6]H)(H)2	C[6](CC[5,5]HH)(C[6]N[6]O)(N[6]C[6]H)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(C[5,5]N[5]O[5]H)(CC[6]HH)	C(C[5,5]C[5,6a]C[5,5]C[5,6])(C[6]C[6]N[6]H)(H)2	C[6](CC[5,5]HH)(C[6]N[6]O)(N[6]C[6]H)(H){1|O<1>,2|C<4>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(C[5,5]N[5]O[5]H)(CC[6]HH){1|C<4>,2|H<1>,3|C<3>}	121.9590	0.000	1	121.9590	0.000	1	121.9590	0.000	1	122.3165	0.256	2	121.7883	0.965	3	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5,5]	4:4:1:1:	4:3:3:1:	3:3:4:4:	C[5,5]-4:C[6]-4:H-1:H-1:	C-4:C[6]-3:N[6]-3:H-1:	C[5,6a]-3:C[5,6a]-3:C[5,5]-4:C-4:	C(C[5,5]C[5,6a]2C[5,5])(C[6]C[6]N[6]H)(H)2	C[6](CC[5,5]HH)(C[6]N[6]O)(N[6]C[6]H)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]O[5]H)(CC[6]HH)	C(C[5,5]C[5,6a]2C[5,5])(C[6]C[6]N[6]H)(H)2	C[6](CC[5,5]HH)(C[6]N[6]O)(N[6]C[6]H)(H){1|O<1>,2|C<4>}	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]O[5]H)(CC[6]HH){2|H<1>,5|C<3>}	122.6740	0.000	1	122.6740	0.000	1	122.6740	0.000	1	122.3165	0.256	2	121.7883	0.965	3	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5,5]	4:4:1:1:	4:4:4:2:	4:4:2:4:	C[5,5]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C(C[5,5]C[5,5]C[5]O[5])(C[6]C[6]2O)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CC[5,5]HH)(OH)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[6]HH)	C(C[5,5]C[5,5]C[5]O[5])(C[6]C[6]2O)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CC[5,5]HH)(OH){1|C<3>,1|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[6]HH){1|O<1>,2|C<4>,2|H<1>}	120.7320	0.000	1	120.7320	0.000	1	120.7320	0.000	1	120.7320	0.000	1	121.7883	0.965	3	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5,6]	4:4:2:1:	4:4:3:1:	4:4:2:4:	C[5,6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:C[6]-3:H-1:	C[5,6]-4:C[5]-4:O[6]-2:C-4:	C(C[5,6]C[5,6]C[5]O[6])(C[6]C[6]2H)(OH)(H)	C[6](C[6]C[6]CC)(CC[5,6]HO)(C[6]C[6]C)(H)	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(O[6]C[6])(CC[6]HO)	C(C[5,6]C[5,6]C[5]O[6])(C[6]C[6]2H)(OH)(H)	C[6](C[6]C[6]CC)(CC[5,6]HO)(C[6]C[6]C)(H){1|C<4>,1|O<2>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(O[6]C[6])(CC[6]HO){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	114.2570	0.000	1	114.2570	0.000	1	114.2570	0.000	1	114.2570	0.000	1	114.2570	0.000	1	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	3:4:4:1:	4:4:3:1:	3:4:3:1:	C[6a]-3:C[5]-4:C[6]-4:H-1:	C-4:C[6]-4:C[6]-3:H-1:	C[5]-3:C-4:C[5]-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(C[6]C[6]2H)(H)	C[6](CC[6a]C[5]H)(C[6]C[6]HH)(C[6]C[6]O)(H)	C[5](C[5]C[6a]N[5])(CC[6a]C[6]H)(C[5]O[5]O)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(C[6]C[6]2H)(H)	C[6](CC[6a]C[5]H)(C[6]C[6]HH)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	C[5](C[5]C[6a]N[5])(CC[6a]C[6]H)(C[5]O[5]O)(H){2|C<3>}	110.3370	0.000	1	110.3370	0.000	1	110.3370	0.000	1	110.3370	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	3:3:3:4:	4:3:4:1:	C[6]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6]-3:C[6]-3:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C(C[6]C[6a]C[6]2)(C[5]C[5]2H)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]H)2(CC[5]HH)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(H)	C(C[6]C[6a]C[6]2)(C[5]C[5]2H)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]H)2(CC[5]HH){1|C<4>,3|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(H){2|H<1>}	115.5290	0.000	1	115.5290	0.000	1	115.5290	0.000	1	115.5290	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	3:3:4:1:	3:4:4:2:	C[5]-4:C[6]-4:H-1:H-1:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	C(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H)	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	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(CC[6]HH)(OC[6]){1|C<4>,2|H<1>,3|C<3>}	116.3620	0.000	1	116.3620	0.000	1	115.3768	2.502	4	115.3768	2.502	4	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	3:3:4:1:	3:4:4:2:	C[5]-4:C[6]-4:H-1:H-1:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	C(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H)	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	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	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>}	115.6670	0.000	1	115.0483	3.106	3	115.3768	2.502	4	115.3768	2.502	4	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	3:3:4:1:	3:4:4:2:	C[5]-4:C[6]-4:H-1:H-1:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	C(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H)	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	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	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>}	116.4180	0.000	1	115.0483	3.106	3	115.3768	2.502	4	115.3768	2.502	4	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	3:3:4:1:	3:4:4:2:	C[5]-4:C[6]-4:H-1:H-1:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	C(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H)	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	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	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>}	113.0600	0.000	1	115.0483	3.106	3	115.3768	2.502	4	115.3768	2.502	4	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	3:3:4:1:	4:3:4:1:	C[5]-4:C[6]-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C(C[5]C[5]N[5]H)(C[6]C[6]N[6]H)(H)2	C[6](C[6]C[6]C)(N[6]C[6]H)(CC[5]HH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6]HH)(H)	C(C[5]C[5]N[5]H)(C[6]C[6]N[6]H)(H)2	C[6](C[6]C[6]C)(N[6]C[6]H)(CC[5]HH)(H){1|C<4>,1|N<3>,1|O<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6]HH)(H){2|C<4>}	112.9680	0.000	1	112.9680	0.000	1	112.9680	0.000	1	112.9680	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	3:3:4:4:	4:4:4:1:	C[5]-4:C[6]-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5]C[5]2H)(C[6]C[6]2C)(H)2	C[6](C[6]C[6]O)2(CC[5]HH)(CCHH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]HH)(H)	C(C[5]C[5]2H)(C[6]C[6]2C)(H)2	C[6](C[6]C[6]O)2(CC[5]HH)(CCHH){2|C<3>,2|C<4>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]HH)(H){4|H<1>}	115.6340	0.495	3	115.6340	0.245	3	115.6340	0.245	3	115.6340	0.245	3	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	3:4:4:2:	4:3:4:2:	C[5]-4:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:O-2:	C(C[5]C[5]2O)(C[6]C[6]2O)(H)2	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CC[5]HH)(OH)	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	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CC[5]HH)(OH){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(OH){2|C<4>}	116.5145	0.607	2	116.5145	0.369	2	116.5145	0.369	2	116.5145	0.369	2	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	4:2:4:1:	4:2:4:1:	C[5]-4:C[6]-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]H)(H)2	C[6](C[6]C[6]FF)(O[6]C[6])(CC[5]HH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[6]HH)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]H)(H)2	C[6](C[6]C[6]FF)(O[6]C[6])(CC[5]HH)(H){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]O[5]HH)(O[5]C[5])(CC[6]HH)(H){2|C<4>}	112.3320	0.000	1	112.3320	0.000	1	112.3320	0.000	1	112.3320	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	4:2:4:4:	4:2:4:1:	C[5]-4:C[6]-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]C)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CC[5]HH)(CH3)	C[5](C[5]C[5]SeH)(O[5]C[5])(CC[6]HH)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]C)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CC[5]HH)(CH3){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]C[5]SeH)(O[5]C[5])(CC[6]HH)(H){1|C<4>,3|H<1>}	118.6170	0.000	1	118.6170	0.000	1	116.2568	2.595	4	116.2568	2.595	4	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	4:2:4:4:	4:2:4:1:	C[5]-4:C[6]-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]C)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CC[5]HH)(CHHI)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[6]HH)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]C)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CC[5]HH)(CHHI){1|C<4>,4|H<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[6]HH)(H){2|C<4>}	115.2720	0.000	1	115.2720	0.000	1	116.2568	2.595	4	116.2568	2.595	4	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	4:2:4:4:	4:2:4:1:	C[5]-4:C[6]-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]C)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CC[5]HH)(CHHO)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[6]HH)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]C)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CC[5]HH)(CHHO){1|C<4>,4|H<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[6]HH)(H){2|C<4>}	115.5690	0.547	2	115.5690	0.300	2	116.2568	2.595	4	116.2568	2.595	4	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	4:2:4:4:	4:3:4:1:	C[6]-4:C[5]-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C(C[6]C[6]O[6]C)(C[5]C[5]2H)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CC[5]HH)(CCHH)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(H)	C(C[6]C[6]O[6]C)(C[5]C[5]2H)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CC[5]HH)(CCHH){1|C<2>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(H){2|C<4>}	113.4970	0.000	1	113.4970	0.000	1	113.4970	0.000	1	113.4970	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	4:3:4:4:	4:2:4:1:	C[5]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:S-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)(C[6]C[6]2S)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)(CC[5]HH)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[6]HH)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]2S)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)(CC[5]HH){1|C<4>,4|H<1>}	C[5](C[5]O[5]HH)(O[5]C[5])(CC[6]HH)(H){2|C<4>}	117.1250	0.000	2	117.1250	0.000	2	117.1250	0.000	2	117.1250	0.000	2	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	4:4:4:1:	3:2:4:4:	C[6]-4:C[5]-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C(C[6]C[6,6]C[6]H)(C[5]C[5]O[5]C)(H)2	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(CC[5]HH)(H)	C[5](C[5]N[5]O)(O[5]C[5])(CC[6]HH)(CH3)	C(C[6]C[6,6]C[6]H)(C[5]C[5]O[5]C)(H)2	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(CC[5]HH)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]N[5]O)(O[5]C[5])(CC[6]HH)(CH3){1|H<1>,1|O<1>}	114.6600	0.000	1	114.6600	0.000	1	114.6600	0.000	1	114.6600	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	4:4:4:1:	3:4:2:4:	C[5]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C(C[5]C[6a]C[5]O[5])(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(CC[5]HH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CC[6]HH)	C(C[5]C[6a]C[5]O[5])(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(CC[5]HH)(H){1|C<4>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CC[6]HH){1|O<1>,2|C<3>,4|H<1>}	117.7690	0.000	1	117.7690	0.000	1	117.7690	0.000	1	117.7690	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	4:4:4:1:	4:3:4:1:	C[5]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C(C[5]C[5]N[5]H)(C[6]C[6]2H)(Br)(H)	C[6](C[6]C[6]HH)2(CC[5]BrH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6]BrH)(H)	C(C[5]C[5]N[5]H)(C[6]C[6]2H)(Br)(H)	C[6](C[6]C[6]HH)2(CC[5]BrH)(H){1|C<4>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6]BrH)(H){4|H<1>}	117.3520	0.000	1	117.3520	0.000	1	117.3520	0.000	1	116.2745	0.531	6	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	4:4:4:1:	4:3:4:1:	C[5]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C(C[5]C[5]2H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(CC[5]HH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6]HH)(H)	C(C[5]C[5]2H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(CC[5]HH)(H){1|N<3>,4|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6]HH)(H){2|C<3>}	116.3155	0.296	2	116.0590	0.315	5	116.0590	0.315	5	116.2745	0.531	6	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	4:4:4:1:	4:3:4:1:	C[5]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C(C[5]C[5]2H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(CC[5]HH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6]HH)(H)	C(C[5]C[5]2H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(CC[5]HH)(H){1|N<4>,4|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6]HH)(H){2|C<3>}	115.8880	0.690	3	116.0590	0.315	5	116.0590	0.315	5	116.2745	0.531	6	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6,6]CC)(C[6]C[6,6]HH)(CC[5]HH)(H)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H)	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6,6]CC)(C[6]C[6,6]HH)(CC[5]HH)(H){1|C<4>,4|C<3>}	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H){1|C<3>,2|C<4>,2|O<1>,3|H<1>}	117.8040	0.000	1	116.7817	2.436	3	116.4195	2.149	4	117.0873	5.857	6	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6,6]CC)(C[6]C[6,6]HH)(CC[5]HH)(H)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H)	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6,6]CC)(C[6]C[6,6]HH)(CC[5]HH)(H){1|C<4>,4|C<3>}	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H){2|C<4>,2|O<1>,4|H<1>}	117.5560	0.000	1	116.7817	2.436	3	116.4195	2.149	4	117.0873	5.857	6	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6,6]CC)(C[6]C[6,6]HH)(CC[5]HH)(H)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H)	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6,6]CC)(C[6]C[6,6]HH)(CC[5]HH)(H){1|C<4>,4|C<3>}	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H){2|O<1>,3|C<4>,3|H<1>}	114.9850	0.000	1	116.7817	2.436	3	116.4195	2.149	4	117.0873	5.857	6	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(CC[5]HH)(H)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CC[6]HH)(H)	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(CC[5]HH)(H){1|C<4>,4|H<1>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CC[6]HH)(H){1|C<3>,1|S<4>,4|H<1>}	115.3330	0.000	1	115.3330	0.000	1	116.4195	2.149	4	117.0873	5.857	6	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5]C[5]2H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[5]HH)(H)	C[5](C[5]C[5]CC)2(CC[6]HH)(H)	C(C[5]C[5]2H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[5]HH)(H){1|C<4>,3|C<3>}	C[5](C[5]C[5]CC)2(CC[6]HH)(H){1|C<4>,3|H<1>}	121.3800	0.000	1	121.3800	0.000	1	118.4230	17.488	2	117.0873	5.857	6	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5]C[5]2H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(CC[5]HH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6]HH)(H)	C(C[5]C[5]2H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(CC[5]HH)(H){1|C<4>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6]HH)(H){4|H<1>}	115.4660	0.000	1	115.4660	0.000	1	118.4230	17.488	2	117.0873	5.857	6	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:2:1:	2:2:4:1:	3:2:4:1:	C[5]-4:C[6]-4:O-2:H-1:	S[6]-2:S[6]-2:C-4:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)(C[6]S[6]2H)(OH)(H)	C[6](S[6]C[6])2(CC[5]HO)(H)	C[5](C[5]C[5]Br)(O[5]C[5])(CC[6]HO)(H)	C(C[5]C[5]O[5]H)(C[6]S[6]2H)(OH)(H)	C[6](S[6]C[6])2(CC[5]HO)(H){1|C<4>,4|H<1>}	C[5](C[5]C[5]Br)(O[5]C[5])(CC[6]HO)(H){1|H<1>,1|O<1>}	111.0920	0.000	1	111.0920	0.000	1	111.0920	0.000	1	111.0920	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:2:1:	2:4:4:4:	3:2:4:1:	C[5]-4:C[6]-4:O-2:H-1:	O[6]-2:C[6]-4:C-4:C-4:	C[5]-3:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]C)(OH)(H)	C[6](O[6]C[6,6a])(C[6]C[6]CH)(CC[5]HO)(CH3)	C[5](C[5]C[5]O)(O[5]C[5])(CC[6]HO)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]C)(OH)(H)	C[6](O[6]C[6,6a])(C[6]C[6]CH)(CC[5]HO)(CH3){2|C<3>,2|H<1>}	C[5](C[5]C[5]O)(O[5]C[5])(CC[6]HO)(H){1|O<2>,3|C<4>}	116.7220	0.000	1	116.7220	0.000	1	116.7220	0.000	1	116.7220	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:2:1:	3:2:2:4:	4:2:4:1:	C[5]-4:C[6]-4:O-2:H-1:	C[6a]-3:S[6]-2:S[6]-2:C-4:	C[5,5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5,5]O[5]H)(C[6]C[6a]S[6]2)(OC)(H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(CC[5]HO)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CC[6]HO)(H)	C(C[5]C[5,5]O[5]H)(C[6]C[6a]S[6]2)(OC)(H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(CC[5]HO){1|C<4>,2|C<3>,6|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CC[6]HO)(H){1|C<4>,2|H<1>,2|O<2>}	112.6880	0.000	1	112.6880	0.000	1	112.6880	0.000	1	112.6880	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:2:1:	3:2:4:1:	4:2:4:1:	C[5]-4:C[6]-4:O-2:H-1:	C[6]-3:O[6]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]H)(OH)(H)	C[6](C[6]C[6]O)(O[6]C[6])(CC[5]HO)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[6]HO)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]H)(OH)(H)	C[6](C[6]C[6]O)(O[6]C[6])(CC[5]HO)(H){1|O<2>,2|C<4>,2|H<1>}	C[5](C[5]O[5]HH)(O[5]C[5])(CC[6]HO)(H){2|C<4>}	112.3430	0.000	1	112.3430	0.000	1	112.3430	0.000	1	112.3430	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:2:1:	3:3:4:1:	4:2:4:1:	C[5]-4:C[6]-4:O-2:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)(C[6]C[6]N[6]H)(OSi)(H)	C[6](C[6]C[6]O)(N[6]O[6]C)(CC[5]HO)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[6]HO)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]N[6]H)(OSi)(H)	C[6](C[6]C[6]O)(N[6]O[6]C)(CC[5]HO)(H){1|C<4>,1|H<1>}	C[5](C[5]O[5]HH)(O[5]C[5])(CC[6]HO)(H){2|C<4>}	111.3730	0.342	2	111.3730	0.117	2	111.3730	0.117	2	111.3730	0.117	2	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:2:1:	3:4:4:1:	4:4:4:1:	C[5]-4:C[6]-4:O-2:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5]C[5]2H)(C[6]C[6]2H)(OC)(H)	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(CC[5]HO)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]HO)(H)	C(C[5]C[5]2H)(C[6]C[6]2H)(OC)(H)	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(CC[5]HO)(H){2|C<3>,2|C<4>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]HO)(H){1|C<4>,3|H<1>}	115.1710	0.000	1	115.1710	0.000	1	115.1710	0.000	1	115.1710	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:2:1:	4:4:4:1:	3:2:4:1:	C[5]-4:C[6]-4:N-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(NC[6])(H)	C[6](C[6]C[6]HH)2(CC[5]HN)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CC[6]HN)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(NC[6])(H)	C[6](C[6]C[6]HH)2(CC[5]HN)(H){1|C<4>,4|H<1>}	C[5](C[5]C[5]H)(O[5]C[5])(CC[6]HN)(H){1|H<1>,1|O<1>}	112.0680	0.000	1	112.0680	0.000	1	112.0680	0.000	1	112.0680	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:2:1:	4:4:4:1:	4:3:4:1:	C[5]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C(C[5]C[5]2H)(C[6]C[6]2H)(OC)(H)	C[6](C[6]C[6]CH)2(CC[5]HO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6]HO)(H)	C(C[5]C[5]2H)(C[6]C[6]2H)(OC)(H)	C[6](C[6]C[6]CH)2(CC[5]HO)(H){1|C<4>,4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6]HO)(H){4|H<1>}	113.5020	0.950	2	113.5020	0.903	2	113.5020	0.903	2	113.5020	0.903	2	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:2:1:	4:4:4:1:	4:3:4:4:	C[6]-4:C[5]-4:O-2:H-1:	C[4,6]-4:C[6]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C(C[6]C[4,6]C[6]H)(C[5]C[5]2C)(OC)(H)	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[6]CC)(CC[5]HO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]HO)(CCCO)	C(C[6]C[4,6]C[6]H)(C[5]C[5]2C)(OC)(H)	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[6]CC)(CC[5]HO)(H){1|C<4>,2|O<2>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]HO)(CCCO){1|C<4>,1|H<1>,1|O<2>}	110.5070	0.000	1	110.5070	0.000	1	110.5070	0.000	1	110.5070	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C[5]-4:O-2:H-1:	C[3,6]-4:C[5,6]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C(C[6]C[3,6]C[5,6]H)(C[5]C[5]2H)(OO)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[5,6]C[5,6]C[5]C)(CC[5]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]HO)(H)	C(C[6]C[3,6]C[5,6]H)(C[5]C[5]2H)(OO)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[5,6]C[5,6]C[5]C)(CC[5]HO)(H){1|H<1>,1|N<3>,1|O<1>,3|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]HO)(H){1|C<3>,1|C<4>,2|H<1>}	116.5070	0.000	1	116.5070	0.000	1	116.5070	0.000	1	115.7550	1.131	2	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(OH)(H)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]HO)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]HO)(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(OH)(H)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]HO)(H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]HO)(H){1|O<1>,2|C<4>}	115.0030	0.000	1	115.0030	0.000	1	115.0030	0.000	1	115.7550	1.131	2	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:2:1:	4:4:4:4:	4:3:4:1:	C[5]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C(C[5]C[5]2H)(C[6]C[6]2C)(OH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CC[5]HO)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6]HO)(H)	C(C[5]C[5]2H)(C[6]C[6]2C)(OH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CC[5]HO)(CH3){2|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6]HO)(H){1|O<2>,3|H<1>}	114.0800	0.000	1	114.2482	0.532	5	114.2482	0.532	5	114.2482	0.532	5	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:2:1:	4:4:4:4:	4:3:4:1:	C[5]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C(C[5]C[5]2H)(C[6]C[6]2C)(OH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CC[5]HO)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6]HO)(H)	C(C[5]C[5]2H)(C[6]C[6]2C)(OH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CC[5]HO)(CH3){2|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6]HO)(H){4|H<1>}	114.2903	0.835	4	114.2482	0.532	5	114.2482	0.532	5	114.2482	0.532	5	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:3:1:	2:2:4:4:	4:2:4:1:	C[5]-4:C[6]-4:N-3:H-1:	S[6]-2:S[6]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)(C[6]S[6]2C)(NCH)(H)	C[6](S[6]C[6])2(CC[5]HN)(CCHH)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[6]HN)(H)	C(C[5]C[5]O[5]H)(C[6]S[6]2C)(NCH)(H)	C[6](S[6]C[6])2(CC[5]HN)(CCHH){1|C<4>,4|H<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[6]HN)(H){2|H<1>}	113.8040	0.000	1	113.8040	0.000	1	113.8040	0.000	1	113.8040	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:3:1:	3:3:4:1:	3:3:4:1:	C[5]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C(C[5]C[5,6a]C[5]H)(C[6]C[6,6a]2H)(CC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(CC[5]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CH)(H)	C(C[5]C[5,6a]C[5]H)(C[6]C[6,6a]2H)(CC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(CC[5]CH)(H){2|H<1>,5|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CH)(H){1|Cl<1>,3|C<3>}	113.0000	0.000	1	113.0000	0.000	1	113.0000	0.000	1	113.0000	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:3:1:	3:4:4:1:	3:3:4:1:	C[5]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(CC[5]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CH)(H)	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(CC[5]CH)(H){2|C<3>,2|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CH)(H){1|C<4>,1|H<1>,2|C<3>}	113.9390	0.000	1	113.9390	0.000	1	113.9390	0.000	1	113.9390	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:3:1:	4:2:2:1:	4:4:2:1:	C[5]-4:C[6]-4:N[4]-3:H-1:	C-4:S[6]-2:S[6]-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C(C[5]C[5]O[5]H)(C[6]S[6]2H)(N[4]C[4]2)(H)	C[6](CC[5]N[4]H)(S[6]C[6])2(H)	C[5](C[5]C[5]O[5]H)(CC[6]N[4]H)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(C[6]S[6]2H)(N[4]C[4]2)(H)	C[6](CC[5]N[4]H)(S[6]C[6])2(H){1|C<4>,4|H<1>}	C[5](C[5]C[5]O[5]H)(CC[6]N[4]H)(O[5]C[5])(H){1|H<1>,1|O<2>,3|C<4>}	111.1970	1.813	2	111.1970	3.287	2	111.1970	3.287	2	111.1970	3.287	2	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:3:1:	4:4:4:1:	3:2:4:1:	C[5]-4:C[6]-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(NC[6a]H)(H)	C[6](C[6]C[6]HH)2(CC[5]HN)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CC[6]HN)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(NC[6a]H)(H)	C[6](C[6]C[6]HH)2(CC[5]HN)(H){1|C<4>,4|H<1>}	C[5](C[5]C[5]H)(O[5]C[5])(CC[6]HN)(H){1|H<1>,1|O<1>}	112.2450	0.000	1	112.2450	0.000	1	112.2450	0.000	1	112.2450	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C[6]-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[5]CH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H)	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[5]CH)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H){2|C<4>,5|H<1>}	109.3070	0.000	1	109.9786	0.298	5	109.9786	0.298	5	109.9786	0.298	5	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C[6]-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[5]CH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H)	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[5]CH)(H){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H){1|C<3>,2|C<4>,4|H<1>}	110.4750	0.000	1	109.9786	0.298	5	109.9786	0.298	5	109.9786	0.298	5	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C[6]-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[5]CH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H)	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[5]CH)(H){1|C<4>,1|O<1>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H){2|C<4>,5|H<1>}	110.0370	0.492	3	109.9786	0.298	5	109.9786	0.298	5	109.9786	0.298	5	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:1:	4:4:4:1:	3:2:4:1:	C[5]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)2(CC[5]CH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CC[6]CH)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)2(CC[5]CH)(H){1|C<4>,4|H<1>}	C[5](C[5]C[5]H)(O[5]C[5])(CC[6]CH)(H){1|Br<1>,1|O<1>}	113.6270	1.133	2	113.6270	1.283	2	113.5607	0.655	3	113.5607	0.655	3	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:1:	4:4:4:1:	3:2:4:1:	C[5]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(CC[5]HH)(H)	C[6](C[6]C[6]HH)2(CC[5]CH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CC[6]CH)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(CC[5]HH)(H)	C[6](C[6]C[6]HH)2(CC[5]CH)(H){1|C<4>,4|H<1>}	C[5](C[5]C[5]H)(O[5]C[5])(CC[6]CH)(H){1|Br<1>,1|O<1>}	113.4280	0.000	1	113.4280	0.000	1	113.5607	0.655	3	113.5607	0.655	3	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:1:	4:4:4:1:	3:2:4:4:	C[5]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C(C[5]C[5]O[5]C)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)2(CC[5]CH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CC[6]CH)(CH3)	C(C[5]C[5]O[5]C)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)2(CC[5]CH)(H){1|C<4>,4|H<1>}	C[5](C[5]C[5]H)(O[5]C[5])(CC[6]CH)(CH3){1|Br<1>,1|O<1>}	114.7410	0.000	1	114.7410	0.000	1	114.7410	0.000	1	114.7410	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:1:	4:4:4:1:	4:4:4:2:	C[5]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C(C[5]C[5]2O)(C[6]C[6]2H)(CH3)(H)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(CC[5]CH)(H)	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)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(CC[5]CH)(H){2|C<3>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CH)(OH){1|O<1>,2|C<4>}	114.0710	0.000	1	114.0710	0.000	1	114.0710	0.000	1	114.0710	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:2:	4:2:4:1:	4:4:4:1:	C[5]-4:C[6]-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(OH)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[5]CO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H)	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(OH)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[5]CO)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H){2|C<4>,5|H<1>}	107.1170	0.000	1	107.1170	0.000	1	107.1170	0.000	1	107.1170	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:2:	4:3:4:1:	4:4:4:1:	C[5]-4:C[6]-4:C-4:O-2:	C[6]-4:N[6]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6]H)(CH3)(OH)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CC[5]CO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H)	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6]H)(CH3)(OH)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CC[5]CO)(H){1|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H){2|C<4>,5|H<1>}	109.4350	0.000	1	109.4350	0.000	1	109.3720	0.008	2	109.3720	0.008	2	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:2:	4:3:4:1:	4:4:4:1:	C[5]-4:C[6]-4:C-4:O-2:	C[6]-4:N[6]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6]H)(CH3)(OH)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CC[5]CO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H)	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6]H)(CH3)(OH)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CC[5]CO)(H){1|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H){2|C<4>,5|H<1>}	109.3090	0.000	1	109.3090	0.000	1	109.3720	0.008	2	109.3720	0.008	2	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:2:	4:4:4:1:	4:4:4:1:	C[5]-4:C[6]-4:C-4:O-2:	C[5,6]-4:C[6]-4:C-4:H-1:	C[3,5]-4:C[5]-4:C-4:H-1:	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6]CO)(H)	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6]CO)(H){1|H<1>,2|C<4>}	118.5710	0.021	2	118.2551	0.528	7	118.2551	0.528	7	115.8774	6.189	17	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:2:	4:4:4:1:	4:4:4:1:	C[5]-4:C[6]-4:C-4:O-2:	C[5,6]-4:C[6]-4:C-4:H-1:	C[3,5]-4:C[5]-4:C-4:H-1:	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6]CO)(H)	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6]CO)(H){1|H<1>,2|C<4>}	119.0585	0.063	2	118.2551	0.528	7	118.2551	0.528	7	115.8774	6.189	17	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:2:	4:4:4:1:	4:4:4:1:	C[5]-4:C[6]-4:C-4:O-2:	C[5,6]-4:C[6]-4:C-4:H-1:	C[3,5]-4:C[5]-4:C-4:H-1:	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6]CO)(H)	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H){1|O<2>,2|C<4>,5|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6]CO)(H){1|H<1>,2|C<4>}	117.5090	0.051	3	118.2551	0.528	7	118.2551	0.528	7	115.8774	6.189	17	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:2:	4:4:4:1:	4:4:4:1:	C[6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[6]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H)	C[5](C[5]C[3]O[5]C)(C[5]C[5]HH)(CC[6]CO)(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H){2|C<4>,2|O<2>,4|H<1>}	C[5](C[5]C[3]O[5]C)(C[5]C[5]HH)(CC[6]CO)(H){1|O<1>,1|O<2>,2|C<4>}	114.2865	0.672	2	114.2865	0.452	2	114.2130	3.176	10	115.8774	6.189	17	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:2:	4:4:4:1:	4:4:4:1:	C[6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[6]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CO)(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H){2|C<4>,6|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CO)(H){1|H<1>,1|O<2>,2|C<4>}	112.4868	0.600	4	112.4868	0.360	4	114.2130	3.176	10	115.8774	6.189	17	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:2:	4:4:4:1:	4:4:4:1:	C[6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[6]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]CO)(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H){1|O<2>,2|C<4>,5|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]CO)(H){1|H<1>,1|O<2>,2|C<4>}	117.2960	0.000	1	117.2960	0.000	1	114.2130	3.176	10	115.8774	6.189	17	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:2:	4:4:4:1:	4:4:4:1:	C[6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[6]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[6]CO)(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H){2|C<4>,2|O<2>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[6]CO)(H){1|O<1>}	115.4380	0.746	3	115.4380	0.556	3	114.2130	3.176	10	115.8774	6.189	17	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:4:	3:3:4:1:	3:3:4:2:	C[5]-4:C[6]-4:C-4:C-4:	C[6]-3:C[6]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C(C[5]C[5,6a]C[5]O)(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[5]CC)(H)	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	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[5]CC)(H){1|Cl<1>,1|C<3>,1|C<4>,1|N<2>}	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>}	109.2840	0.000	1	109.2840	0.000	1	109.2840	0.000	1	109.2840	0.000	1	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:4:	4:3:4:1:	3:3:4:1:	C[5]-4:C[6]-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5]CC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CC)(H)	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5]CC)(H){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CC)(H){2|C<3>,2|C<4>}	110.8765	0.695	2	110.8765	0.483	2	110.8765	0.483	2	110.8765	0.483	2	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:4:	4:4:4:1:	3:3:4:1:	C[5]-4:C[6]-4:C-4:C-4:	C[5,6]-4:C[6]-4:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C(C[5]C[5,6a]C[5]H)(C[6]C[5,6]C[6]H)(CH3)2	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(CC[5]CC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CC)(H)	C(C[5]C[5,6a]C[5]H)(C[6]C[5,6]C[6]H)(CH3)2	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(CC[5]CC)(H){1|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CC)(H){2|C<3>,2|C<4>}	108.7880	0.000	1	108.7880	0.000	1	108.7880	0.000	1	109.6135	1.363	2	114.2138	8.003	93	114.5426	9.842	100
490	466	474	0:SP3_SP3_SP3	C	C[6]	C[5]	4:4:4:4:	4:4:4:1:	3:3:4:1:	C[5]-4:C[6]-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[5]CC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CC)(H)	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[5]CC)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CC)(H){2|C<3>,2|C<4>}	110.4390	0.000	1	110.4390	0.000	1	110.4390	0.000	1	109.6135	1.363	2	114.2138	8.003	93	114.5426	9.842	100
490	466	478	0:SP3_SP3_SP3	C	C[6]	C[4]	4:4:1:1:	3:3:4:1:	4:3:4:4:	C[4]-4:C[6]-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C[4,5]-4:C[4]-3:C-4:C-4:	C(C[4]C[4,5]C[4]C)(C[6]C[6]N[6]H)(H)2	C[6](C[6]C[6]H)(N[6]C[6]C)(CC[4]HH)(H)	C[4](C[4,5]C[5,6]C[4]C[5])(C[4]C[4]C[5])(CC[6]HH)(CH3)	C(C[4]C[4,5]C[4]C)(C[6]C[6]N[6]H)(H)2	C[6](C[6]C[6]H)(N[6]C[6]C)(CC[4]HH)(H){1|C<4>,1|H<1>,1|O<1>}	C[4](C[4,5]C[5,6]C[4]C[5])(C[4]C[4]C[5])(CC[6]HH)(CH3){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	118.5510	0.000	1	118.5510	0.000	1	118.5510	0.000	1	118.5510	0.000	1	118.5510	0.000	1	118.5510	0.000	1
490	466	486	0:SP3_SP3_SP3	C	C[6]	C[3,5]	4:4:4:1:	4:4:2:1:	4:4:2:4:	C[3,5]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O[6]-2:H-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-4:	C(C[3,5]C[3,5]C[5,6]O[3])(C[6]C[6]O[6]H)(CH3)(H)	C[6](C[6]C[6]HH)(CC[3,5]CH)(O[6]C[6])(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CC[6]CH)	C(C[3,5]C[3,5]C[5,6]O[3])(C[6]C[6]O[6]H)(CH3)(H)	C[6](C[6]C[6]HH)(CC[3,5]CH)(O[6]C[6])(H){1|C<3>,1|C<4>,1|O<1>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CC[6]CH){2|C<4>,2|O<2>,3|H<1>}	112.7180	0.000	1	112.7180	0.000	1	112.7180	0.000	1	112.7180	0.000	1	112.7180	0.000	1	113.6122	9.532	22
490	466	486	0:SP3_SP3_SP3	C	C[6]	C[3]	4:4:1:1:	3:2:4:1:	4:2:4:4:	C[3]-4:C[6]-4:H-1:H-1:	C[6]-3:O[6]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C(C[3]C[3]O[3]C)(C[6]C[6]O[6]H)(H)2	C[6](C[6]C[6]O)(O[6]C[6])(CC[3]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(CCCH)	C(C[3]C[3]O[3]C)(C[6]C[6]O[6]H)(H)2	C[6](C[6]C[6]O)(O[6]C[6])(CC[3]HH)(H){2|C<4>,3|H<1>}	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(CCCH)	110.3850	0.000	1	110.3850	0.000	1	110.3850	0.000	1	110.3850	0.000	1	113.6548	9.967	21	113.6122	9.532	22
490	466	486	0:SP3_SP3_SP3	C	C[6]	C[3]	4:4:1:1:	3:4:4:1:	4:2:4:1:	C[6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C(C[6]C[6,6a]C[6]H)(C[3]C[3]O[3]H)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CC[3]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(H)	C(C[6]C[6,6a]C[6]H)(C[3]C[3]O[3]H)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CC[3]HH)(H){1|C<4>,1|H<1>,3|C<3>}	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(H)	121.9990	0.000	1	121.9990	0.000	1	121.9990	0.000	1	121.9990	0.000	1	113.6548	9.967	21	113.6122	9.532	22
490	466	486	0:SP3_SP3_SP3	C	C[6]	C[3]	4:4:1:1:	4:3:4:1:	4:2:4:1:	C[3]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[3,5]-4:O[3]-2:C-4:H-1:	C(C[3]C[3,5]O[3]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[5]C[6]H)(C[6]C[6]O)(CC[3]HH)(H)	C[3](C[3,5]C[5,5]C[5]O[3])(O[3]C[3,5])(CC[6]HH)(H)	C(C[3]C[3,5]O[3]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[5]C[6]H)(C[6]C[6]O)(CC[3]HH)(H){1|C<3>,2|C<4>,5|H<1>}	C[3](C[3,5]C[5,5]C[5]O[3])(O[3]C[3,5])(CC[6]HH)(H){1|H<1>,1|O<2>,4|C<4>}	115.9860	0.000	2	115.9860	0.000	2	115.9860	0.000	2	115.9860	0.000	2	113.6548	9.967	21	113.6122	9.532	22
490	466	486	0:SP3_SP3_SP3	C	C[6]	C[3]	4:4:1:1:	4:4:4:1:	4:2:4:1:	C[3]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[3,6]-4:O[3]-2:C-4:H-1:	C(C[3]C[3,6]O[3]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]HH)(H)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CC[6]HH)(H)	C(C[3]C[3,6]O[3]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CC[6]HH)(H){3|C<4>,3|H<1>}	118.8040	0.000	1	118.8040	0.000	1	118.8040	0.000	1	114.2960	15.250	3	113.6548	9.967	21	113.6122	9.532	22
490	466	486	0:SP3_SP3_SP3	C	C[6]	C[3]	4:4:1:1:	4:4:4:1:	4:2:4:1:	C[3]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C(C[3]C[3]O[3]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(H)	C(C[3]C[3]O[3]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]HH)(H){1|O<2>,4|H<1>}	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(H)	112.0420	0.130	2	112.0420	0.017	2	112.0420	0.017	2	114.2960	15.250	3	113.6548	9.967	21	113.6122	9.532	22
490	466	486	0:SP3_SP3_SP3	C	C[6]	C[3]	4:4:1:1:	4:4:4:1:	4:3:4:1:	C[3]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C(C[3]C[3]N[3]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(CC[3]HH)(H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]HH)(H)	C(C[3]C[3]N[3]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(CC[3]HH)(H){1|C<4>,4|H<1>}	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]HH)(H)	114.3385	0.298	2	114.3385	0.089	2	114.3385	0.089	2	114.3385	0.089	2	113.6548	9.967	21	113.6122	9.532	22
490	466	486	0:SP3_SP3_SP3	C	C[6]	C[3]	4:4:1:1:	4:4:4:2:	4:4:4:1:	C[3]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-2:	C[3]-4:C[3]-4:C-4:H-1:	C(C[3]C[3]2H)(C[6]C[6]2C)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]HH)(CN)	C[3](C[3]C[3]HH)2(CC[6]HH)(H)	C(C[3]C[3]2H)(C[6]C[6]2C)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]HH)(CN){1|O<2>,2|C<4>,2|H<1>}	C[3](C[3]C[3]HH)2(CC[6]HH)(H)	115.1020	0.000	1	115.1020	0.000	1	115.1020	0.000	1	115.1020	0.000	1	113.6548	9.967	21	113.6122	9.532	22
490	466	486	0:SP3_SP3_SP3	C	C[6]	C[3]	4:4:2:1:	3:2:4:1:	4:2:4:4:	C[3]-4:C[6]-4:O-2:H-1:	C[6]-3:N[6]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C(C[3]C[3]O[3]C)(C[6]C[6]N[6]H)(OH)(H)	C[6](C[6]N[6]O)(N[6]C[6])(CC[3]HO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HO)(CH3)	C(C[3]C[3]O[3]C)(C[6]C[6]N[6]H)(OH)(H)	C[6](C[6]N[6]O)(N[6]C[6])(CC[3]HO)(H){1|C<4>,1|O<2>}	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HO)(CH3)	111.5020	0.000	1	111.5020	0.000	1	111.5020	0.000	1	111.5020	0.000	1	113.6548	9.967	21	113.6122	9.532	22
490	466	486	0:SP3_SP3_SP3	C	C[6]	C[3]	4:4:2:1:	3:4:4:4:	4:4:4:1:	C[3]-4:C[6]-4:O-2:H-1:	C[6]-3:C[6]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C(C[3]C[3]2H)(C[6]C[6]2C)(OH)(H)	C[6](C[6]C[5,6]O)(C[6]C[6]CC)(CC[3]HO)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]HO)(H)	C(C[3]C[3]2H)(C[6]C[6]2C)(OH)(H)	C[6](C[6]C[5,6]O)(C[6]C[6]CC)(CC[3]HO)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]HO)(H)	117.2880	0.000	1	117.2880	0.000	1	117.2880	0.000	1	117.2880	0.000	1	113.6548	9.967	21	113.6122	9.532	22
490	466	486	0:SP3_SP3_SP3	C	C[6]	C[3]	4:4:2:1:	4:4:4:1:	4:3:4:2:	C[3]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[3]-4:C[3]-3:C-4:O-2:	C(C[3]C[3]2O)(C[6]C[6]2H)(OH)(H)	C[6](C[6]C[6]HH)2(CC[3]HO)(H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	C(C[3]C[3]2O)(C[6]C[6]2H)(OH)(H)	C[6](C[6]C[6]HH)2(CC[3]HO)(H){1|C<4>,4|H<1>}	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	113.4600	0.000	1	113.4600	0.000	1	113.4600	0.000	1	113.4600	0.000	1	113.6548	9.967	21	113.6122	9.532	22
490	466	486	0:SP3_SP3_SP3	C	C[6]	C[3]	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C(C[3]C[3]2H)(C[6]C[6]2H)(OC)(H)	C[6](C[6]C[6]HH)2(CC[3]HO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H)	C(C[3]C[3]2H)(C[6]C[6]2H)(OC)(H)	C[6](C[6]C[6]HH)2(CC[3]HO)(H){1|C<4>,4|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H){2|C<3>}	113.6830	0.000	1	113.6830	0.000	1	113.6830	0.000	1	113.6830	0.000	1	113.6548	9.967	21	113.6122	9.532	22
490	466	486	0:SP3_SP3_SP3	C	C[6]	C[3]	4:4:2:1:	4:4:4:1:	4:4:4:2:	C[3]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C(C[3]C[3]2O)(C[6]C[6]2H)(OH)(H)	C[6](C[6]C[6]HH)2(CC[3]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]HO)(OH)	C(C[3]C[3]2O)(C[6]C[6]2H)(OH)(H)	C[6](C[6]C[6]HH)2(CC[3]HO)(H){1|C<4>,4|H<1>}	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]HO)(OH)	115.2190	0.000	1	115.2190	0.000	1	115.2190	0.000	1	115.2190	0.000	1	113.6548	9.967	21	113.6122	9.532	22
490	466	486	0:SP3_SP3_SP3	C	C[6]	C[3]	4:4:2:1:	4:4:4:2:	4:4:4:1:	C[3]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:C-2:	C[3]-4:C[3]-4:C-4:H-1:	C(C[3]C[3]2H)(C[6]C[6]2C)(OH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]HO)(CN)	C[3](C[3]C[3]HH)2(CC[6]HO)(H)	C(C[3]C[3]2H)(C[6]C[6]2C)(OH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]HO)(CN){1|O<2>,2|C<4>,2|H<1>}	C[3](C[3]C[3]HH)2(CC[6]HO)(H)	111.7410	0.000	1	111.7410	0.000	1	111.7410	0.000	1	111.7410	0.000	1	113.6548	9.967	21	113.6122	9.532	22
490	466	486	0:SP3_SP3_SP3	C	C[6]	C[3]	4:4:3:1:	4:4:4:1:	4:4:4:1:	C[3]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C(C[3]C[3]2H)(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(CC[3]CH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]CH)(H)	C(C[3]C[3]2H)(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(CC[3]CH)(H){1|C<3>,2|H<1>}	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]CH)(H)	111.5210	0.000	1	111.5210	0.000	1	111.5210	0.000	1	111.5210	0.000	1	113.6548	9.967	21	113.6122	9.532	22
490	466	486	0:SP3_SP3_SP3	C	C[6]	C[3]	4:4:4:1:	3:2:2:4:	4:2:4:1:	C[6]-4:C[3]-4:C-4:H-1:	C[6a]-3:S[6]-2:S[6]-2:C-4:	C[3]-4:O[3]-2:C-4:H-1:	C(C[6]C[6a]S[6]2)(C[3]C[3]O[3]H)(CCHH)(H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(CC[3]CH)	C[3](C[3]O[3]HH)(O[3]C[3])(CC[6]CH)(H)	C(C[6]C[6a]S[6]2)(C[3]C[3]O[3]H)(CCHH)(H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(CC[3]CH){1|C<4>,2|C<3>,6|H<1>}	C[3](C[3]O[3]HH)(O[3]C[3])(CC[6]CH)(H)	110.9420	0.000	1	110.9420	0.000	1	110.9420	0.000	1	110.9420	0.000	1	113.6548	9.967	21	113.6122	9.532	22
490	466	486	0:SP3_SP3_SP3	C	C[6]	C[3]	4:4:4:2:	4:4:4:1:	4:4:4:1:	C[3]-4:C[6]-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C(C[3]C[3]2H)(C[6]C[6]2H)(CH3)(OH)	C[6](C[6]C[6]HH)2(CC[3]CO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	C(C[3]C[3]2H)(C[6]C[6]2H)(CH3)(OH)	C[6](C[6]C[6]HH)2(CC[3]CO)(H){1|C<3>,3|H<1>}	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	110.1240	0.078	3	110.1240	0.006	3	110.1240	0.006	3	110.1240	0.006	3	113.6548	9.967	21	113.6122	9.532	22
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	2:2:2:4:	4:1:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[6,6]-2:C[6,6]-2:C[6,6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]3)(CH3)(H)2	C[3x6](C[6,6]O[6,6])3(CCHH)	C(CC[3x6]HH)(H)3	C(C[3x6]C[6,6]3)(CH3)(H)2	C[3x6](C[6,6]O[6,6])3(CCHH){1|P<4>}	C(CC[3x6]HH)(H)3	115.1760	0.611	3	115.1760	0.373	3	115.1760	0.373	3	115.1760	0.373	3	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	3:3:3:4:	4:3:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:C-4:	C-4:C-3:H-1:H-1:	C(C[3x6]C[6,6,6a]3)(CCHH)(H)2	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(CCHH)	C(CC[3x6]HH)(COO)(H)2	C(C[3x6]C[6,6,6a]3)(CCHH)(H)2	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(CCHH){1|C<4>,3|H<1>,6|C<3>}	C(CC[3x6]HH)(COO)(H)2	116.2400	0.000	1	116.2400	0.000	1	116.2400	0.000	1	116.2400	0.000	1	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	3:3:3:4:	4:4:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[3x6]C[6,6,6a]3)(CCHH)(H)2	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(CCHH)	C(CC[3x6]HH)(CCHH)(H)2	C(C[3x6]C[6,6,6a]3)(CCHH)(H)2	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(CCHH){1|C<4>,3|H<1>,6|C<3>}	C(CC[3x6]HH)(CCHH)(H)2	118.0103	0.655	3	118.0103	0.429	3	118.0103	0.429	3	116.9829	1.228	7	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	3:3:3:4:	4:4:1:1:	C[3x6]-4:C-4:H-1:H-1:	Ga[6,6]-3:Ga[6,6]-3:Ga[6,6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[3x6]Ga[6,6]3)(CCHH)(H)2	C[3x6](Ga[6,6]C[3x6]C)3(CCHH)	C(CC[3x6]HH)(CCHH)(H)2	C(C[3x6]Ga[6,6]3)(CCHH)(H)2	C[3x6](Ga[6,6]C[3x6]C)3(CCHH){3|Ga<3>,3|C<4>}	C(CC[3x6]HH)(CCHH)(H)2	116.2122	0.569	4	116.2122	0.323	4	116.2122	0.323	4	116.9829	1.228	7	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:2:2:4:	4:1:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[3x6]-4:O[6,6]-2:O[6,6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[3x6]O[6,6]2)(CH3)(H)2	C[3x6](C[3x6]C[4x6]C[6]H)(O[6,6]C[3x6])(O[6,6]C[4x6])(CCHH)	C(CC[3x6]HH)(H)3	C(C[3x6]C[3x6]O[6,6]2)(CH3)(H)2	C[3x6](C[3x6]C[4x6]C[6]H)(O[6,6]C[3x6])(O[6,6]C[4x6])(CCHH){1|S<2>,2|O<2>,3|C<4>,3|H<1>}	C(CC[3x6]HH)(H)3	113.9240	0.000	1	113.9240	0.000	1	113.9240	0.000	1	114.2268	0.065	5	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:2:2:4:	4:1:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]O[6,6]2)(CH3)(H)2	C[3x6](C[6,6]C[3x6]CH)(O[6,6]C[3x6])2(CCHH)	C(CC[3x6]HH)(H)3	C(C[3x6]C[6,6]O[6,6]2)(CH3)(H)2	C[3x6](C[6,6]C[3x6]CH)(O[6,6]C[3x6])2(CCHH){1|H<1>,2|O<2>,3|C<4>}	C(CC[3x6]HH)(H)3	114.1715	0.194	2	114.1715	0.038	2	114.3025	0.048	4	114.2268	0.065	5	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:2:2:4:	4:1:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]O[6,6]2)(CH3)(H)2	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CCHH)	C(CC[3x6]HH)(H)3	C(C[3x6]C[6,6]O[6,6]2)(CH3)(H)2	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CCHH){1|O<2>,1|P<4>,4|C<4>}	C(CC[3x6]HH)(H)3	114.4335	0.193	2	114.4335	0.037	2	114.3025	0.048	4	114.2268	0.065	5	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:3:3:4:	4:1:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-3:C[6,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[3x6]C[6,6]2)(CH3)(H)2	C[3x6](C[3x6]C[3x6]C[6a]C[6])(C[6,6]C[5,6,6]O)(C[6,6]C[6,6]H)(CCHH)	C(CC[3x6]HH)(H)3	C(C[3x6]C[3x6]C[6,6]2)(CH3)(H)2	C[3x6](C[3x6]C[3x6]C[6a]C[6])(C[6,6]C[5,6,6]O)(C[6,6]C[6,6]H)(CCHH){1|O<2>,2|H<1>,3|C<4>,4|C<3>}	C(CC[3x6]HH)(H)3	114.7880	0.000	1	114.7880	0.000	1	114.7880	0.000	1	114.4666	0.243	5	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:3:3:4:	4:1:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6,6]-3:C[6,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[5,6,6]C[6,6]2)(CH3)(H)2	C[3x6](C[5,6,6]C[5,6,6]N[5]H)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(CCHH)	C(CC[3x6]HH)(H)3	C(C[3x6]C[5,6,6]C[6,6]2)(CH3)(H)2	C[3x6](C[5,6,6]C[5,6,6]N[5]H)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(CCHH){1|Br<1>,1|C<3>,1|H<1>,3|C<4>}	C(CC[3x6]HH)(H)3	114.2270	0.000	1	114.2270	0.000	1	114.2270	0.000	1	114.4666	0.243	5	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:3:3:4:	4:1:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]3)(CH3)(H)2	C[3x6](C[6,6]C[6,6]HH)(C[6,6]N[6,6]O)2(CCHH)	C(CC[3x6]HH)(H)3	C(C[3x6]C[6,6]3)(CH3)(H)2	C[3x6](C[6,6]C[6,6]HH)(C[6,6]N[6,6]O)2(CCHH){1|C<4>,4|H<1>}	C(CC[3x6]HH)(H)3	114.7490	0.000	1	114.7490	0.000	1	114.7490	0.000	1	114.4666	0.243	5	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:3:3:4:	4:1:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:N[6,6]-3:N[6,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]N[6,6]2)(CH3)(H)2	C[3x6](C[6,6]C[6,6]HH)(N[6,6]C[6,6]H)2(CCHH)	C(CC[3x6]HH)(H)3	C(C[3x6]C[6,6]N[6,6]2)(CH3)(H)2	C[3x6](C[6,6]C[6,6]HH)(N[6,6]C[6,6]H)2(CCHH){1|C<4>,2|H<1>,2|O<1>}	C(CC[3x6]HH)(H)3	114.2845	0.815	2	114.2845	0.665	2	114.2845	0.665	2	114.4666	0.243	5	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:3:3:4:	4:2:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-3:C[6,6]-3:C-4:	C-4:O-2:H-1:H-1:	C(C[3x6]C[3x6]C[6,6]2)(CHHO)(H)2	C[3x6](C[3x6]C[3x6]C[6]H)(C[6,6]C[3,6,6]O)(C[6,6]C[6,6]H)(CCHH)	C(CC[3x6]HH)(OC)(H)2	C(C[3x6]C[3x6]C[6,6]2)(CHHO)(H)2	C[3x6](C[3x6]C[3x6]C[6]H)(C[6,6]C[3,6,6]O)(C[6,6]C[6,6]H)(CCHH){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(CC[3x6]HH)(OC)(H)2	116.5150	0.000	1	116.5150	0.000	1	116.5150	0.000	1	116.5150	0.000	1	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:3:3:4:	4:4:3:1:	C[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-3:N[6,6]-3:C-4:	C-4:C-4:C-3:H-1:	C(C[3x6]C[6,6]2N[6,6])(CCCH)(H)2	C[3x6](C[6,6]C[6]2H)(C[6,6]C[6]2)(N[6,6]C[6]2)(CCHH)	C(CC[3x6]HH)(CH3)(COO)(H)	C(C[3x6]C[6,6]2N[6,6])(CCCH)(H)2	C[3x6](C[6,6]C[6]2H)(C[6,6]C[6]2)(N[6,6]C[6]2)(CCHH){1|C<3>,1|O<2>,2|C<4>,9|H<1>}	C(CC[3x6]HH)(CH3)(COO)(H)	117.1450	0.000	1	117.1450	0.000	1	117.1450	0.000	1	117.1450	0.000	1	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:3:3:4:	4:4:4:1:	C[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[3x6]C[6,6]3)(CCCH)(H)2	C[3x6](C[6,6]C[6,6]HH)(C[6,6]N[6,6]O)2(CCHH)	C(CC[3x6]HH)(CH3)2(H)	C(C[3x6]C[6,6]3)(CCCH)(H)2	C[3x6](C[6,6]C[6,6]HH)(C[6,6]N[6,6]O)2(CCHH){1|C<4>,4|H<1>}	C(CC[3x6]HH)(CH3)2(H)	115.1270	0.000	1	115.1270	0.000	1	115.1270	0.000	1	115.1270	0.000	1	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:3:4:4:	4:2:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-3:C[6,6]-4:C-4:	C-4:O-2:H-1:H-1:	C(C[3x6]C[3x6]C[6,6]2)(CHHO)(H)2	C[3x6](C[3x6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6])(C[6,6]C[6]N[6]H)(CCHH)	C(CC[3x6]HH)(OH)(H)2	C(C[3x6]C[3x6]C[6,6]2)(CHHO)(H)2	C[3x6](C[3x6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6])(C[6,6]C[6]N[6]H)(CCHH){1|S<4>,6|C<4>,6|H<1>}	C(CC[3x6]HH)(OH)(H)2	120.6460	0.000	1	120.6460	0.000	1	120.6460	0.000	1	120.6460	0.000	1	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[5,4x6]-4:C[6,6]-3:C[6]-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[3x6]C[5,4x6]C[6,6]C[6])(CC[6]HH)(H)2	C[3x6](C[5,4x6]C[5,6,6]C[3x6]C[5])(C[6,6]C[3x6]O)(C[6]C[6]HH)(CCHH)	C(C[6]C[5,6]C[6]H)(CC[3x6]HH)(H)2	C(C[3x6]C[5,4x6]C[6,6]C[6])(CC[6]HH)(H)2	C[3x6](C[5,4x6]C[5,6,6]C[3x6]C[5])(C[6,6]C[3x6]O)(C[6]C[6]HH)(CCHH){2|C<3>,2|O<2>,3|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(CC[3x6]HH)(H)2	117.3230	0.000	1	117.3230	0.000	1	117.3230	0.000	1	117.3230	0.000	1	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:2:4:	3:4:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[6]-3:C-4:H-1:H-1:	C(C[3x6]C[6,6]2O[6,6])(CC[6]HH)(H)2	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CCHH)	C(C[6]C[5,6]C[6])(CC[3x6]HH)(H)2	C(C[3x6]C[6,6]2O[6,6])(CC[6]HH)(H)2	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CCHH){1|C<4>,1|N<3>,1|O<2>,3|H<1>}	C(C[6]C[5,6]C[6])(CC[3x6]HH)(H)2	114.0260	1.519	2	114.0260	2.307	2	114.0260	2.307	2	114.0260	2.307	2	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:2:4:	4:1:1:1:	C[3x6]-4:C-4:H-1:H-1:	P[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]O[6,6]P[6,6])(CH3)(H)2	C[3x6](P[6,6]C[3x6]C[6a]Pd)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CCHH)	C(CC[3x6]HH)(H)3	C(C[3x6]C[6,6]O[6,6]P[6,6])(CH3)(H)2	C[3x6](P[6,6]C[3x6]C[6a]Pd)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CCHH){2|C<3>,2|O<2>,4|C<4>}	C(CC[3x6]HH)(H)3	114.2795	0.210	2	114.2795	0.044	2	114.2795	0.044	2	114.2795	0.044	2	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:2:4:	4:4:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[4x6]-4:C[6,6]-4:O[6]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[3x6]C[4x6]C[6,6]O[6])(CCHH)(H)2	C[3x6](C[4x6]C[6,6]N[6,6]C[6])(C[6,6]C[6]2H)(O[6]C[6])(CCHH)	C(CC[3x6]HH)(CClHH)(H)2	C(C[3x6]C[4x6]C[6,6]O[6])(CCHH)(H)2	C[3x6](C[4x6]C[6,6]N[6,6]C[6])(C[6,6]C[6]2H)(O[6]C[6])(CCHH){1|O<1>,2|C<3>,3|C<4>,7|H<1>}	C(CC[3x6]HH)(CClHH)(H)2	113.7460	0.000	1	113.7460	0.000	1	113.7460	0.000	1	113.7460	0.000	1	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:3:4:	3:4:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:C-4:	C[6a]-3:C-4:H-1:H-1:	C(C[3x6]C[6,6]3)(CC[6a]HH)(H)2	C[3x6](C[6,6]C[6,6]CH)(C[6,6]O[6,6]HO)(C[6,6]C[6,6]H)(CCHH)	C(C[6a]C[6a]2)(CC[3x6]HH)(H)2	C(C[3x6]C[6,6]3)(CC[6a]HH)(H)2	C[3x6](C[6,6]C[6,6]CH)(C[6,6]O[6,6]HO)(C[6,6]C[6,6]H)(CCHH){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[3x6]HH)(H)2	114.8220	0.000	1	114.8220	0.000	1	114.8220	0.000	1	114.8220	0.000	1	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[3x6]-4:C[4x6]-4:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[3x6]C[4x6]C[6])(CH3)(H)2	C[3x6](C[3x6]C[6,6]O[6,6]H)(C[4x6]C[4x6]C[6,6]H)(C[6]N[6]H)(CCHH)	C(CC[3x6]HH)(H)3	C(C[3x6]C[3x6]C[4x6]C[6])(CH3)(H)2	C[3x6](C[3x6]C[6,6]O[6,6]H)(C[4x6]C[4x6]C[6,6]H)(C[6]N[6]H)(CCHH){1|C<3>,2|C<4>,5|H<1>}	C(CC[3x6]HH)(H)3	117.5670	0.000	1	117.5670	0.000	1	117.5670	0.000	1	119.0482	2.697	12	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[5,6,6]C[6,6]2)(CH3)(H)2	C[3x6](C[5,6,6]C[5,6,6]C[5,6a]H)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]C)(CCHH)	C(CC[3x6]HH)(H)3	C(C[3x6]C[5,6,6]C[6,6]2)(CH3)(H)2	C[3x6](C[5,6,6]C[5,6,6]C[5,6a]H)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]C)(CCHH){1|H<1>,2|C<2>,2|C<3>,3|C<4>}	C(CC[3x6]HH)(H)3	117.6640	0.000	1	117.6640	0.000	1	119.5140	1.691	10	119.0482	2.697	12	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[5,6,6]C[6,6]2)(CH3)(H)2	C[3x6](C[5,6,6]C[5,6,6]C[5]C)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]C)(CCHH)	C(CC[3x6]HH)(H)3	C(C[3x6]C[5,6,6]C[6,6]2)(CH3)(H)2	C[3x6](C[5,6,6]C[5,6,6]C[5]C)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]C)(CCHH){1|C<3>,2|C<2>,2|H<1>,3|C<4>}	C(CC[3x6]HH)(H)3	119.9855	0.463	2	119.9855	0.215	2	119.5140	1.691	10	119.0482	2.697	12	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[5,6,6]C[6,6]2)(CH3)(H)2	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]C)(CCHH)	C(CC[3x6]HH)(H)3	C(C[3x6]C[5,6,6]C[6,6]2)(CH3)(H)2	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]C)(CCHH){1|C<3>,2|C<2>,2|H<1>,3|C<4>}	C(CC[3x6]HH)(H)3	120.8093	0.729	3	119.6436	1.837	7	119.5140	1.691	10	119.0482	2.697	12	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[5,6,6]C[6,6]2)(CH3)(H)2	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]C)(CCHH)	C(CC[3x6]HH)(H)3	C(C[3x6]C[5,6,6]C[6,6]2)(CH3)(H)2	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]C)(CCHH){1|Cl<1>,2|C<2>,2|C<3>,2|C<4>,2|H<1>}	C(CC[3x6]HH)(H)3	119.2260	0.401	3	119.6436	1.837	7	119.5140	1.691	10	119.0482	2.697	12	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[5,6,6]C[6,6]2)(CH3)(H)2	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]C)(CCHH)	C(CC[3x6]HH)(H)3	C(C[3x6]C[5,6,6]C[6,6]2)(CH3)(H)2	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]C)(CCHH){2|C<2>,2|C<3>,2|C<4>,3|H<1>}	C(CC[3x6]HH)(H)3	117.3990	0.000	1	119.6436	1.837	7	119.5140	1.691	10	119.0482	2.697	12	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]3)(CH3)(H)2	C[3x6](C[6,6]C[6,6]HH)(C[6,6]N[6,6]CH)(C[6,6]C[6,6]C)(CCHH)	C(CC[3x6]HH)(H)3	C(C[3x6]C[6,6]3)(CH3)(H)2	C[3x6](C[6,6]C[6,6]HH)(C[6,6]N[6,6]CH)(C[6,6]C[6,6]C)(CCHH){1|H<1>,2|C<3>,2|C<4>}	C(CC[3x6]HH)(H)3	115.8720	0.000	1	115.8720	0.000	1	115.8720	0.000	1	119.0482	2.697	12	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[3x6]C[5,6,6]C[6,6]2)(CCHH)(H)2	C[3x6](C[5,6,6]C[5,6,6]C[5]C)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]C)(CCHH)	C(CC[3x6]HH)(CH3)(H)2	C(C[3x6]C[5,6,6]C[6,6]2)(CCHH)(H)2	C[3x6](C[5,6,6]C[5,6,6]C[5]C)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]C)(CCHH){2|C<2>,2|C<3>,2|C<4>,3|H<1>}	C(CC[3x6]HH)(CH3)(H)2	122.7160	0.000	1	122.7160	0.000	1	122.7160	0.000	1	122.7160	0.000	1	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:4:4:	3:4:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C[6a]-3:C-4:H-1:H-1:	C(C[3x6]C[6,6]3)(CC[6a]HH)(H)2	C[3x6](C[6,6]C[3x6]HH)3(CCHH)	C(C[6a]C[6a]2)(CC[3x6]HH)(H)2	C(C[3x6]C[6,6]3)(CC[6a]HH)(H)2	C[3x6](C[6,6]C[3x6]HH)3(CCHH){3|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[3x6]HH)(H)2	115.8800	0.685	3	115.8800	0.469	3	115.8800	0.469	3	115.8800	0.469	3	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:4:4:	3:4:2:1:	C[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C[6a]-3:C-4:O-2:H-1:	C(C[3x6]C[6,6]3)(CC[6a]HO)(H)2	C[3x6](C[6,6]C[3x6]HH)3(CCHH)	C(C[6a]C[6a]2)(CC[3x6]HH)(OH)(H)	C(C[3x6]C[6,6]3)(CC[6a]HO)(H)2	C[3x6](C[6,6]C[3x6]HH)3(CCHH){3|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[3x6]HH)(OH)(H)	119.3650	0.000	1	119.3650	0.000	1	119.3650	0.000	1	119.3650	0.000	1	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]3)(CH3)(H)2	C[3x6](C[6,6]O[6,6]HH)3(CCHH)	C(CC[3x6]HH)(H)3	C(C[3x6]C[6,6]3)(CH3)(H)2	C[3x6](C[6,6]O[6,6]HH)3(CCHH){1|As<3>}	C(CC[3x6]HH)(H)3	115.5070	0.006	2	115.5571	0.109	14	115.5571	0.109	14	115.5571	0.109	14	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]3)(CH3)(H)2	C[3x6](C[6,6]O[6,6]HH)3(CCHH)	C(CC[3x6]HH)(H)3	C(C[3x6]C[6,6]3)(CH3)(H)2	C[3x6](C[6,6]O[6,6]HH)3(CCHH){1|P<4>}	C(CC[3x6]HH)(H)3	115.5655	0.359	12	115.5571	0.109	14	115.5571	0.109	14	115.5571	0.109	14	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[4x6]-4:C[6,6]-4:C[6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3x6]C[4x6]C[6,6]C[6])(CCHH)(H)2	C[3x6](C[4x6]C[6,6]2C[6])(C[6,6]C[3x6]HH)(C[6]O[6]CH)(CCHH)	C(CC[3x6]HH)(CHHO)(H)2	C(C[3x6]C[4x6]C[6,6]C[6])(CCHH)(H)2	C[3x6](C[4x6]C[6,6]2C[6])(C[6,6]C[3x6]HH)(C[6]O[6]CH)(CCHH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	C(CC[3x6]HH)(CHHO)(H)2	118.1990	3.017	2	118.1990	9.099	2	118.1990	9.099	2	117.1544	1.874	9	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3x6]C[6,6]3)(CCHH)(H)2	C[3x6](C[6,6]C[3x6]HO)2(C[6,6]N[3x6]HH)(CCHH)	C(CC[3x6]HH)(CH3)(H)2	C(C[3x6]C[6,6]3)(CCHH)(H)2	C[3x6](C[6,6]C[3x6]HO)2(C[6,6]N[3x6]HH)(CCHH){5|C<4>}	C(CC[3x6]HH)(CH3)(H)2	116.9337	0.753	6	116.9337	0.566	6	116.8560	0.514	7	117.1544	1.874	9	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3x6]C[6,6]3)(CCHH)(H)2	C[3x6](C[6,6]C[6,6]HH)3(CCHH)	C(CC[3x6]HH)(CCHH)(H)2	C(C[3x6]C[6,6]3)(CCHH)(H)2	C[3x6](C[6,6]C[6,6]HH)3(CCHH){1|N<4>,6|H<1>}	C(CC[3x6]HH)(CCHH)(H)2	116.3900	0.000	1	116.3900	0.000	1	116.8560	0.514	7	117.1544	1.874	9	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:2:1:	2:2:2:4:	4:4:4:1:	C[3x6]-4:C-4:N-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C-4:	C-4:C-4:C-4:H-1:	C(C[3x6]O[6,6]3)(CCCH)(NC)(H)	C[3x6](O[6,6]C[6,6])3(CCHN)	C(CC[3x6]HN)(CCHH)(CH3)(H)	C(C[3x6]O[6,6]3)(CCCH)(NC)(H)	C[3x6](O[6,6]C[6,6])3(CCHN){1|C<4>,6|H<1>}	C(CC[3x6]HN)(CCHH)(CH3)(H)	117.4050	0.000	1	117.4050	0.000	1	117.4050	0.000	1	117.4050	0.000	1	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:2:1:	3:3:4:4:	4:1:1:1:	C[3x6]-4:C-4:O-2:H-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[3x6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6,6a]2C[3x6])(CH3)(OC)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[3x6]C[3x6]C[6]H)(CCHO)	C(CC[3x6]HO)(H)3	C(C[3x6]C[6,6,6a]2C[3x6])(CH3)(OC)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[3x6]C[3x6]C[6]H)(CCHO){1|C<4>,1|O<1>,3|H<1>,6|C<3>}	C(CC[3x6]HO)(H)3	115.1880	0.759	2	115.1880	0.577	2	115.1880	0.577	2	114.9791	0.172	8	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:2:1:	3:3:4:4:	4:1:1:1:	C[3x6]-4:C-4:O-2:H-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(OC)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[5,6,6]C[5]H)(CCHO)	C(CC[3x6]HO)(H)3	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(OC)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[5,6,6]C[5]H)(CCHO){1|C<4>,1|N<3>,1|O<1>,3|H<1>,5|C<3>}	C(CC[3x6]HO)(H)3	115.1700	0.010	2	114.9095	0.102	6	114.9095	0.102	6	114.9791	0.172	8	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:2:1:	3:3:4:4:	4:1:1:1:	C[3x6]-4:C-4:O-2:H-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(OC)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[5,6,6]C[5]H)(CCHO)	C(CC[3x6]HO)(H)3	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(OC)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[5,6,6]C[5]H)(CCHO){1|C<4>,1|O<1>,1|O<2>,3|H<1>,5|C<3>}	C(CC[3x6]HO)(H)3	114.9840	0.000	2	114.9095	0.102	6	114.9095	0.102	6	114.9791	0.172	8	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:2:1:	3:3:4:4:	4:1:1:1:	C[3x6]-4:C-4:O-2:H-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(OC)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[5,6,6]C[5]H)(CCHO)	C(CC[3x6]HO)(H)3	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(OC)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[5,6,6]C[5]H)(CCHO){1|N<3>,1|O<1>,2|C<4>,3|H<1>,4|C<3>}	C(CC[3x6]HO)(H)3	114.5745	0.375	2	114.9095	0.102	6	114.9095	0.102	6	114.9791	0.172	8	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:2:1:	4:4:4:4:	4:1:1:1:	C[3x6]-4:C-4:N-2:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]3)(CH3)(NC)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN)	C(CC[3x6]HN)(H)3	C(C[3x6]C[6,6]3)(CH3)(NC)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN){3|C<4>,3|H<1>}	C(CC[3x6]HN)(H)3	115.3134	0.458	5	115.3134	0.209	5	115.3134	0.209	5	115.3134	0.209	5	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:2:1:	4:4:4:4:	4:4:1:1:	C[3x6]-4:C-4:N-2:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C[4]-4:C-4:H-1:H-1:	C(C[3x6]C[6,6]3)(CC[4]HH)(NC)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN)	C(C[4]C[3,4]C[4]H)(CC[3x6]HN)(H)2	C(C[3x6]C[6,6]3)(CC[4]HH)(NC)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN){3|C<4>,3|H<1>}	C(C[4]C[3,4]C[4]H)(CC[3x6]HN)(H)2	115.3520	0.000	1	115.3520	0.000	1	115.3520	0.000	1	115.3520	0.000	1	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:3:1:	3:3:4:4:	4:1:1:1:	C[3x6]-4:C-4:N-3:H-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[5,6,6]C[5]H)(CCHN)	C(CC[3x6]HN)(H)3	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[5,6,6]C[5]H)(CCHN){1|C<4>,1|N<3>,1|O<1>,3|H<1>,5|C<3>}	C(CC[3x6]HN)(H)3	114.7903	2.397	3	114.7903	5.745	3	114.7903	5.745	3	114.7903	5.745	3	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:3:1:	4:4:4:4:	4:1:1:1:	C[3x6]-4:C-4:N-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]3)(CH3)(NCH)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN)	C(CC[3x6]HN)(H)3	C(C[3x6]C[6,6]3)(CH3)(NCH)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN){3|C<4>,3|H<1>}	C(CC[3x6]HN)(H)3	115.9505	0.060	2	115.9505	0.004	2	115.9505	0.004	2	115.9505	0.004	2	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:3:1:	4:4:4:4:	4:3:1:1:	C[3x6]-4:C-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:C-3:H-1:H-1:	C(C[3x6]C[6,6]3)(CCHH)(COO)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCCH)	C(CC[3x6]CH)(COO)(H)2	C(C[3x6]C[6,6]3)(CCHH)(COO)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCCH){3|C<4>,3|H<1>}	C(CC[3x6]CH)(COO)(H)2	113.6370	0.000	1	113.6370	0.000	1	113.6370	0.000	1	114.2243	0.265	3	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:3:1:	4:4:4:4:	4:3:1:1:	C[3x6]-4:C-4:N-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:C-3:H-1:H-1:	C(C[3x6]C[6,6]3)(CCHH)(NCH)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN)	C(CC[3x6]HN)(CCH)(H)2	C(C[3x6]C[6,6]3)(CCHH)(NCH)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN){3|C<4>,3|H<1>}	C(CC[3x6]HN)(CCH)(H)2	114.5180	0.110	2	114.5180	0.012	2	114.5180	0.012	2	114.2243	0.265	3	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:4:1:	3:3:2:4:	4:1:1:1:	C[3x6]-4:C-4:C-4:H-1:	C[6,6]-3:N[6,6]-3:S[6,6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]N[6,6]S[6,6])(CH3)2(H)	C[3x6](C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CCCH)	C(CC[3x6]CH)(H)3	C(C[3x6]C[6,6]N[6,6]S[6,6])(CH3)2(H)	C[3x6](C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CCCH){1|C<4>,1|H<1>,1|O<1>}	C(CC[3x6]CH)(H)3	112.4610	2.399	2	112.4610	5.753	2	112.4610	5.753	2	112.4610	5.753	2	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:4:1:	3:4:3:4:	4:1:1:1:	C[3x6]-4:C-4:C-4:H-1:	C[6,6]-3:C[6,6]-4:C[6,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]3)(CH3)2(H)	C[3x6](C[6,6]C[5,6,6]O)(C[6,6]C[3x6]CH)(C[6,6]C[3x6]O)(CCCH)	C(CC[3x6]CH)(H)3	C(C[3x6]C[6,6]3)(CH3)2(H)	C[3x6](C[6,6]C[5,6,6]O)(C[6,6]C[3x6]CH)(C[6,6]C[3x6]O)(CCCH){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	C(CC[3x6]CH)(H)3	113.4430	0.030	2	113.4430	0.001	2	113.4430	0.001	2	113.4430	0.001	2	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:4:1:	4:3:2:4:	4:1:1:1:	C[3x6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6,6]-3:O[6,6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]2O[6,6])(CH3)2(H)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(O[6,6]N[6,6])(CCCH)	C(CC[3x6]CH)(H)3	C(C[3x6]C[6,6]2O[6,6])(CH3)2(H)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(O[6,6]N[6,6])(CCCH){1|C<4>,1|C<5>,3|H<1>}	C(CC[3x6]CH)(H)3	112.2187	1.424	6	112.2187	2.029	6	112.2187	2.029	6	112.2187	2.029	6	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:4:1:	4:4:2:4:	4:1:1:1:	C[3x6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]3)(CH3)2(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]N[6,6])(CCCH)	C(CC[3x6]CH)(H)3	C(C[3x6]C[6,6]3)(CH3)2(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]N[6,6])(CCCH){1|C<3>,1|C<4>,4|H<1>}	C(CC[3x6]CH)(H)3	113.3700	1.032	2	113.3700	1.066	2	113.3700	1.066	2	113.3700	1.066	2	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:4:1:	4:4:3:4:	4:1:1:1:	C[3x6]-4:C-4:C-4:H-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[5,6,6]C[6,6]2)(CH3)2(H)	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(CCCH)	C(CC[3x6]CH)(H)3	C(C[3x6]C[5,6,6]C[6,6]2)(CH3)2(H)	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(CCCH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C(CC[3x6]CH)(H)3	113.0027	1.757	4	113.0027	3.087	4	113.0027	3.087	4	113.0027	3.087	4	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[3x6]-4:N-4:C-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]3)(NNiCH)(CH3)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN)	C(CC[3x6]HN)(H)3	C(C[3x6]C[6,6]3)(NNiCH)(CH3)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN){3|C<4>,3|H<1>}	C(CC[3x6]HN)(H)3	115.4850	0.000	1	115.4850	0.000	1	115.4850	0.000	1	115.4850	0.000	1	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[3x6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:C-3:H-1:H-1:	C(C[3x6]C[6,6]3)(CCHH)2(H)	C[3x6](C[6,6]C[3x6]HH)3(CCCH)	C(CC[3x6]CH)(COO)(H)2	C(C[3x6]C[6,6]3)(CCHH)2(H)	C[3x6](C[6,6]C[3x6]HH)3(CCCH){3|C<4>,3|H<1>}	C(CC[3x6]CH)(COO)(H)2	112.8950	0.000	1	112.8950	0.000	1	112.8950	0.000	1	112.8950	0.000	1	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3x6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3x6]C[6,6]3)(CCHH)2(H)	C[3x6](C[6,6]C[3x6]HH)3(CCCH)	C(CC[3x6]CH)(CCHH)(H)2	C(C[3x6]C[6,6]3)(CCHH)2(H)	C[3x6](C[6,6]C[3x6]HH)3(CCCH){3|C<4>,3|H<1>}	C(CC[3x6]CH)(CCHH)(H)2	113.6280	0.000	1	113.6280	0.000	1	113.6280	0.000	1	113.6280	0.000	1	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:4:1:	4:4:4:4:	4:4:2:1:	C[3x6]-4:C-4:N-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:C-4:O-2:H-1:	C(C[3x6]C[6,6]3)(CCHO)(NH3)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN)	C(CC[3x6]HN)(CHHO)(OH)(H)	C(C[3x6]C[6,6]3)(CCHO)(NH3)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN){3|C<4>,3|H<1>}	C(CC[3x6]HN)(CHHO)(OH)(H)	119.0150	0.000	1	119.0150	0.000	1	119.0150	0.000	1	119.0150	0.000	1	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:4:2:	4:4:4:4:	3:4:1:1:	C[3x6]-4:C-4:C-4:O-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C[6a]-3:C-4:H-1:H-1:	C(C[3x6]C[6,6]3)(CC[6a]HH)2(OH)	C[3x6](C[6,6]C[3x6]HH)3(CCCO)	C(C[6a]C[6a]2)(CC[3x6]CO)(H)2	C(C[3x6]C[6,6]3)(CC[6a]HH)2(OH)	C[3x6](C[6,6]C[3x6]HH)3(CCCO){3|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[3x6]CO)(H)2	111.3305	0.106	4	111.3305	0.011	4	111.3305	0.011	4	111.3305	0.011	4	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:4:4:	2:2:2:4:	4:1:1:1:	C[3x6]-4:C-4:C-4:C-4:	C[6,6]-2:C[6,6]-2:C[6,6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]3)(CH3)3	C[3x6](C[6,6]C[6,6])3(CC3)	C(CC[3x6]CC)(H)3	C(C[3x6]C[6,6]3)(CH3)3	C[3x6](C[6,6]C[6,6])3(CC3){1|C<4>}	C(CC[3x6]CC)(H)3	109.0597	0.012	3	109.0597	0.000	3	109.0597	0.000	3	109.0597	0.000	3	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:4:4:	4:2:3:4:	4:1:1:1:	C[3x6]-4:C-4:C-4:C-4:	C[6,6]-4:O[6,6]-2:C[6,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]2O[6,6])(CH3)3	C[3x6](C[6,6]C[6,6]C[6]H)(O[6,6]C[5,3x6])(C[6,6]C[6,6]H)(CC3)	C(CC[3x6]CC)(H)3	C(C[3x6]C[6,6]2O[6,6])(CH3)3	C[3x6](C[6,6]C[6,6]C[6]H)(O[6,6]C[5,3x6])(C[6,6]C[6,6]H)(CC3){1|C<3>,1|H<1>,1|O<1>,5|C<4>}	C(CC[3x6]CC)(H)3	110.4690	2.598	3	110.4690	6.749	3	110.4690	6.749	3	110.4690	6.749	3	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[3x6]	C	4:4:4:4:	4:3:3:4:	4:1:1:1:	C[3x6]-4:C-4:C-4:C-4:	C[6,6]-4:C[6,6]-3:C[6,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[3x6]C[6,6]3)(CH3)3	C[3x6](C[6,6]C[5,6,6]HH)(C[6,6]C[6,6]H)2(CC3)	C(CC[3x6]CC)(H)3	C(C[3x6]C[6,6]3)(CH3)3	C[3x6](C[6,6]C[5,6,6]HH)(C[6,6]C[6,6]H)2(CC3){2|C<3>,2|C<4>}	C(CC[3x6]CC)(H)3	110.4413	0.746	3	110.4413	0.556	3	110.4413	0.556	3	110.4413	0.556	3	115.1154	7.243	128	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[4x6]	C	4:4:4:1:	3:3:3:4:	4:1:1:1:	C[4x6]-4:C-4:C-4:H-1:	C[3x6]-3:P[3x6]-3:C[6,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[4x6]C[3x6]C[6,6]P[3x6])(CH3)2(H)	C[4x6](C[3x6]C[6,6]N[5,6])(P[3x6]C[6,6]C[6])(C[6,6]C[6,6]H)(CCCH)	C(CC[4x6]CH)(H)3	C(C[4x6]C[3x6]C[6,6]P[3x6])(CH3)2(H)	C[4x6](C[3x6]C[6,6]N[5,6])(P[3x6]C[6,6]C[6])(C[6,6]C[6,6]H)(CCCH){1|C<3>,3|H<1>,4|C<4>}	C(CC[4x6]CH)(H)3	111.9822	1.116	4	111.9822	1.246	4	111.9822	1.246	4	111.9822	1.246	4	111.9822	1.246	4	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:3:4:1:	4:3:4:1:	4:3:4:1:	C[6,6]-4:C[6a]-3:C-4:H-1:	C[6,6]-4:N[3x6]-3:C-4:H-1:	C[6,6]-4:C[6a]-3:C-4:H-1:	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(CC[6,6]C[6a]H)(H)	C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(CC[6a]CH)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(CC[6,6]C[6a]H)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(CC[6,6]C[6a]H)(H)	C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(CC[6a]CH)(H){2|C<4>,5|H<1>}	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(CC[6,6]C[6a]H)(H)	111.4150	3.260	2	111.4150	10.626	2	111.4150	10.626	2	111.4150	10.626	2	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:3:2:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:O[6,6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[6,6a]O[6,6]C[6])(CH3)(H)2	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(O[6,6]C[6,6])(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[6,6a]O[6,6]C[6])(CH3)(H)2	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(O[6,6]C[6,6])(CCHH){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C(CC[6,6]HH)(H)3	114.5550	0.000	1	114.5550	0.000	1	114.5550	0.000	1	114.5550	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:3:4:1:	4:2:1:1:	C[6,6]-4:C-4:H-1:H-1:	N[3x6]-3:N[3x6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6,6]N[3x6]2H)(CHHO)(H)2	C[6,6](N[3x6]C[6,6]2)2(CCHH)(H)	C(CC[6,6]HH)(OC)(H)2	C(C[6,6]N[3x6]2H)(CHHO)(H)2	C[6,6](N[3x6]C[6,6]2)2(CCHH)(H){1|N<4>,1|P<4>,8|H<1>}	C(CC[6,6]HH)(OC)(H)2	116.3690	0.000	1	116.3690	0.000	1	116.3690	0.000	1	116.3690	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:3:4:4:	3:4:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5a,6]-3:N[6,6]-3:C[6]-4:C-4:	C[6a]-3:C-4:H-1:H-1:	C(C[6,6]C[5a,6]N[6,6]C[6])(CC[6a]HH)(H)2	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH)	C(C[6a]C[6a]2)(CC[6,6]HH)(H)2	C(C[6,6]C[5a,6]N[6,6]C[6])(CC[6a]HH)(H)2	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C(C[6a]C[6a]2)(CC[6,6]HH)(H)2	114.0110	0.000	1	114.0110	0.000	1	114.0110	0.000	1	114.0110	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:3:4:4:	4:3:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6]-3:N[6,6]-3:C[6]-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6,6]C[5,6]N[6,6]C[6])(CCHH)(H)2	C[6,6](C[5,6]C[5,6]N[5])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH)	C(CC[6,6]HH)(CCH)(H)2	C(C[6,6]C[5,6]N[6,6]C[6])(CCHH)(H)2	C[6,6](C[5,6]C[5,6]N[5])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C(CC[6,6]HH)(CCH)(H)2	114.5460	0.000	1	114.5460	0.000	1	114.5460	0.000	1	114.5460	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5a,6]-3:N[6,6]-3:C[6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6,6]C[5a,6]N[6,6]C[6])(CCHH)(H)2	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH)	C(CC[6,6]HH)(CCHH)(H)2	C(C[6,6]C[5a,6]N[6,6]C[6])(CCHH)(H)2	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C(CC[6,6]HH)(CCHH)(H)2	115.3610	0.000	1	115.4813	0.439	3	115.4813	0.439	3	115.4813	0.439	3	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5a,6]-3:N[6,6]-3:C[6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6,6]C[5a,6]N[6,6]C[6])(CCHH)(H)2	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH)	C(CC[6,6]HH)(CCHH)(H)2	C(C[6,6]C[5a,6]N[6,6]C[6])(CCHH)(H)2	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C(CC[6,6]HH)(CCHH)(H)2	116.1960	0.000	1	115.4813	0.439	3	115.4813	0.439	3	115.4813	0.439	3	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5a,6]-3:N[6,6]-3:C[6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6,6]C[5a,6]N[6,6]C[6])(CCHH)(H)2	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH)	C(CC[6,6]HH)(CCHH)(H)2	C(C[6,6]C[5a,6]N[6,6]C[6])(CCHH)(H)2	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	C(CC[6,6]HH)(CCHH)(H)2	114.8870	0.000	1	115.4813	0.439	3	115.4813	0.439	3	115.4813	0.439	3	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:4:3:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-3:C[6]-4:C[6]-3:C-4:	C-4:F-1:F-1:F-1:	C(C[6,6]C[6,6]C[6]2)(CF3)(H)2	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6,6a]HH)(C[6]N[6]O)(CCHH)	C(CC[6,6]HH)(F)3	C(C[6,6]C[6,6]C[6]2)(CF3)(H)2	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6,6a]HH)(C[6]N[6]O)(CCHH){1|C<4>,5|C<3>}	C(CC[6,6]HH)(F)3	119.6710	0.000	1	119.6710	0.000	1	119.6710	0.000	1	116.4295	6.140	4	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:4:3:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[6,6a]C[6,6]C[6])(CH3)(H)2	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(C[6]C[6,6a]O)(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[6,6a]C[6,6]C[6])(CH3)(H)2	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(C[6]C[6,6a]O)(CCHH){1|O<2>,2|H<1>,4|C<3>}	C(CC[6,6]HH)(H)3	114.5165	0.501	2	114.5165	0.251	2	114.5165	0.251	2	116.4295	6.140	4	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:4:3:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	N[6,6]-3:C[6]-4:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]N[6,6]C[6]2)(CH3)(H)2	C[6,6](N[6,6]C[6,6]C)(C[6]C[6]HH)(C[6]C[6]O)(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]N[6,6]C[6]2)(CH3)(H)2	C[6,6](N[6,6]C[6,6]C)(C[6]C[6]HH)(C[6]C[6]O)(CCHH){1|Mo<7>,1|O<1>,2|C<4>,2|H<1>}	C(CC[6,6]HH)(H)3	117.0140	0.000	1	117.0140	0.000	1	117.0140	0.000	1	116.4295	6.140	4	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:4:3:4:	4:2:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-3:C-4:	C-4:O-2:H-1:H-1:	C(C[6,6]C[6,6a]C[6,6]C[6])(CHHO)(H)2	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]N[6]H)(C[6]C[6]H)(CCHH)	C(CC[6,6]HH)(OH)(H)2	C(C[6,6]C[6,6a]C[6,6]C[6])(CHHO)(H)2	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]N[6]H)(C[6]C[6]H)(CCHH){1|P<4>,2|C<3>,2|C<4>,4|H<1>}	C(CC[6,6]HH)(OH)(H)2	117.9250	0.000	1	117.9250	0.000	1	117.9250	0.000	1	117.9250	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:4:3:4:	4:3:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-3:C[6]-4:C[6]-3:C-4:	C-4:C-3:F-1:F-1:	C(C[6,6]C[6,6]C[6]2)(CCFF)(H)2	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6,6a]HH)(C[6]N[6]O)(CCHH)	C(CC[6,6]HH)(COO)(F)2	C(C[6,6]C[6,6]C[6]2)(CCFF)(H)2	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6,6a]HH)(C[6]N[6]O)(CCHH){1|C<4>,5|C<3>}	C(CC[6,6]HH)(COO)(F)2	119.2460	0.000	1	119.2460	0.000	1	119.2460	0.000	1	119.2460	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:4:3:4:	4:3:3:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-3:C[6]-4:C[6]-3:C-4:	C-4:C-3:C-3:H-1:	C(C[6,6]C[6,6]C[6]2)(CCCH)(H)2	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6,6a]HH)(C[6]N[6]O)(CCHH)	C(CC[6,6]HH)(COO)2(H)	C(C[6,6]C[6,6]C[6]2)(CCCH)(H)2	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6,6a]HH)(C[6]N[6]O)(CCHH){1|C<4>,5|C<3>}	C(CC[6,6]HH)(COO)2(H)	116.1530	0.000	1	116.1530	0.000	1	116.1530	0.000	1	116.1530	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:4:3:4:	4:4:3:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-3:C[6]-4:C[6]-3:C-4:	C-4:C-4:C-3:H-1:	C(C[6,6]C[6,6]C[6]2)(CCCH)(H)2	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)(C[6]C[6]O)(CCHH)	C(CC[6,6]HH)(CCHH)(CCC)(H)	C(C[6,6]C[6,6]C[6]2)(CCCH)(H)2	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)(C[6]C[6]O)(CCHH){1|H<1>,2|C<3>,3|C<4>}	C(CC[6,6]HH)(CCHH)(CCC)(H)	116.4020	0.000	1	116.4020	0.000	1	116.4020	0.000	1	116.4020	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-3:C[6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[3x6]C[6,6]N[6,6])(C[6,6]C[3x6]HH)(CCHH)(H)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[3x6]C[6,6]N[6,6])(C[6,6]C[3x6]HH)(CCHH)(H){1|C<3>,2|H<1>,3|C<4>}	C(CC[6,6]HH)(H)3	115.1180	0.000	1	115.1180	0.000	1	115.1180	0.000	1	114.4220	0.969	2	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	N[6,6]-3:C[3x6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]N[6,6]H)(CH3)(H)2	C[6,6](N[6,6]C[3x6]C[6a])(C[3x6]C[6,6]2C)(CCHH)(H)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]N[6,6]H)(CH3)(H)2	C[6,6](N[6,6]C[3x6]C[6a])(C[3x6]C[6,6]2C)(CCHH)(H){2|H<1>,3|C<3>,3|C<4>}	C(CC[6,6]HH)(H)3	113.7260	0.000	1	113.7260	0.000	1	113.7260	0.000	1	114.4220	0.969	2	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5a,6,6]-3:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5a,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5a,6,6]C[5a,6]N[5a,6])(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5a,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5a,6,6]C[5a,6]N[5a,6])(C[6]C[6]HH)2(CCHH){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C(CC[6,6]HH)(H)3	115.6140	0.000	1	115.6140	0.000	1	115.6140	0.000	1	115.9207	0.122	3	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	N[6,6]-3:P[6]-4:P[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]N[6,6]P[6]2)(CH3)(H)2	C[6,6](N[6,6]C[6,6]H)(P[6]O[6]OO)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]N[6,6]P[6]2)(CH3)(H)2	C[6,6](N[6,6]C[6,6]H)(P[6]O[6]OO)2(CCHH){1|C<4>,2|P<4>}	C(CC[6,6]HH)(H)3	116.0740	0.320	2	116.0740	0.102	2	116.0740	0.102	2	115.9207	0.122	3	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:4:4:4:	4:3:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5a,6,6]-3:C[6]-4:C[6]-4:C-4:	C-4:N-3:H-1:H-1:	C(C[6,6]C[5a,6,6]C[6]2)(CHHN)(H)2	C[6,6](C[5a,6,6]C[5a,6]N[5a,6])(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(NC[6]O)(H)2	C(C[6,6]C[5a,6,6]C[6]2)(CHHN)(H)2	C[6,6](C[5a,6,6]C[5a,6]N[5a,6])(C[6]C[6]HH)2(CCHH){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C(CC[6,6]HH)(NC[6]O)(H)2	115.0390	0.000	1	115.0390	0.000	1	115.0390	0.000	1	116.1180	2.328	2	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	3:4:4:4:	4:3:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-4:C-4:	C-4:N-3:H-1:H-1:	C(C[6,6]C[6,6a]C[6,6]C[6])(CHHN)(H)2	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(C[6]C[6]HO)(CCHH)	C(CC[6,6]HH)(NC[6]C)(H)2	C(C[6,6]C[6,6a]C[6,6]C[6])(CHHN)(H)2	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(C[6]C[6]HO)(CCHH){1|C<4>,3|C<3>,3|H<1>,3|O<2>}	C(CC[6,6]HH)(NC[6]C)(H)2	117.1970	0.000	1	117.1970	0.000	1	117.1970	0.000	1	116.1180	2.328	2	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:2:2:4:	4:4:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6]-4:O[6,6]-2:O[6]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[6,6]O[6,6]C[6]O[6])(CCHH)(H)2	C[6,6](C[6]C[6,6a]HH)(O[6,6]C[6,6])(O[6]C[6,6a])(CCHH)	C(CC[6,6]HH)(CCHH)(H)2	C(C[6,6]O[6,6]C[6]O[6])(CCHH)(H)2	C[6,6](C[6]C[6,6a]HH)(O[6,6]C[6,6])(O[6]C[6,6a])(CCHH){1|H<1>,4|C<3>}	C(CC[6,6]HH)(CCHH)(H)2	115.3590	0.000	1	115.3590	0.000	1	115.3590	0.000	1	115.3590	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:3:4:	3:4:2:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6]-4:C[6]-3:C-4:	C[5a]-3:C-4:O-2:H-1:	C(C[6,6]C[3x6]C[6]2)(CC[5a]HO)(H)2	C[6,6](C[3x6]C[3x6]C[6]H)(C[6]C[6]CH)(C[6]O[6]O)(CCHH)	C(C[5a]C[5a]2)(CC[6,6]HH)(OH)(H)	C(C[6,6]C[3x6]C[6]2)(CC[5a]HO)(H)2	C[6,6](C[3x6]C[3x6]C[6]H)(C[6]C[6]CH)(C[6]O[6]O)(CCHH){4|C<4>,4|H<1>}	C(C[5a]C[5a]2)(CC[6,6]HH)(OH)(H)	115.8300	0.000	1	115.8300	0.000	1	115.8300	0.000	1	115.8300	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6]-4:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6]2)(CH3)(H)2	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)(C[6]C[6]H)(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6]2)(CH3)(H)2	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)(C[6]C[6]H)(CCHH){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C(CC[6,6]HH)(H)3	115.6030	0.000	1	115.6030	0.000	1	115.4800	0.476	4	115.8268	0.411	8	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6]-4:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6]2)(CH3)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6]N[6]HH)(C[6]O[6]O)(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6]2)(CH3)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6]N[6]HH)(C[6]O[6]O)(CCHH){1|C<3>,3|C<4>,3|H<1>}	C(CC[6,6]HH)(H)3	115.9195	0.146	2	115.4390	0.703	3	115.4800	0.476	4	115.8268	0.411	8	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6]-4:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6]2)(CH3)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6]N[6]HH)(C[6]O[6]O)(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6]2)(CH3)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6]N[6]HH)(C[6]O[6]O)(CCHH){3|C<4>,4|H<1>}	C(CC[6,6]HH)(H)3	114.4780	0.000	1	115.4390	0.703	3	115.4800	0.476	4	115.8268	0.411	8	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6]-4:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HO)(C[6]C[6]H)(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HO)(C[6]C[6]H)(CCHH){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	C(CC[6,6]HH)(H)3	116.1735	0.405	4	116.1735	0.164	4	116.1735	0.164	4	115.8268	0.411	8	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:3:4:	4:2:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6]-4:C[6]-3:C-4:	C-4:O-2:H-1:H-1:	C(C[6,6]C[5,6,6]C[6]2)(CHHO)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HH)(C[6]C[6]H)(CCHH)	C(CC[6,6]HH)(OH)(H)2	C(C[6,6]C[5,6,6]C[6]2)(CHHO)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HH)(C[6]C[6]H)(CCHH){1|H<1>,3|C<3>,3|C<4>}	C(CC[6,6]HH)(OH)(H)2	115.5520	0.000	1	115.5520	0.000	1	115.5520	0.000	1	115.5520	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[3x6]-4:C-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6,6]C[3x6]2C)(CCHH)(H)2	C[6,6](C[3x6]C[6,6]2H)2(CC[6a]O)(CCHH)	C(CC[6,6]HH)(CCHH)(H)2	C(C[6,6]C[3x6]2C)(CCHH)(H)2	C[6,6](C[3x6]C[6,6]2H)2(CC[6a]O)(CCHH){2|C<4>,8|H<1>}	C(CC[6,6]HH)(CCHH)(H)2	116.2970	0.000	1	116.2970	0.000	1	117.3100	2.052	2	116.8188	1.407	5	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[3x6]-4:C-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6,6]C[3x6]2C)(CCHH)(H)2	C[6,6](C[3x6]C[6,6]2H)2(CC[6a]O)(CCHH)	C(CC[6,6]HH)(CC[6a]HH)(H)2	C(C[6,6]C[3x6]2C)(CCHH)(H)2	C[6,6](C[3x6]C[6,6]2H)2(CC[6a]O)(CCHH){2|C<4>,8|H<1>}	C(CC[6,6]HH)(CC[6a]HH)(H)2	118.3230	0.000	1	118.3230	0.000	1	117.3100	2.052	2	116.8188	1.407	5	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6,6]C[6,6]2C)(CCHH)(H)2	C[6,6](C[6,6]C[6]2H)2(CC[6a]O)(CCHH)	C(CC[6,6]HH)(CCHH)(H)2	C(C[6,6]C[6,6]2C)(CCHH)(H)2	C[6,6](C[6,6]C[6]2H)2(CC[6a]O)(CCHH){2|C<4>,8|H<1>}	C(CC[6,6]HH)(CCHH)(H)2	116.1820	0.000	1	116.1820	0.000	1	116.9870	1.296	2	116.8188	1.407	5	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6,6]C[6,6]2C)(CCHH)(H)2	C[6,6](C[6,6]C[6]2H)2(CC[6a]O)(CCHH)	C(CC[6,6]HH)(CC[6a]HH)(H)2	C(C[6,6]C[6,6]2C)(CCHH)(H)2	C[6,6](C[6,6]C[6]2H)2(CC[6a]O)(CCHH){2|C<4>,8|H<1>}	C(CC[6,6]HH)(CC[6a]HH)(H)2	117.7920	0.000	1	117.7920	0.000	1	116.9870	1.296	2	116.8188	1.407	5	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6,6]C[6,6]C[6]2)(CCHH)(H)2	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)(C[6]C[6]O)(CCHH)	C(CC[6,6]HH)(CC[6a]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(CCHH)(H)2	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)(C[6]C[6]O)(CCHH){1|C<3>,2|C<4>,7|H<1>}	C(CC[6,6]HH)(CC[6a]HH)(H)2	115.5000	0.000	1	115.5000	0.000	1	115.5000	0.000	1	116.8188	1.407	5	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	3:3:4:1:	C[6,6]-4:C-4:H-1:H-1:	C[3,6,6]-4:C[3x6]-4:C-4:H-1:	C[6a]-3:C[5a]-3:C-4:H-1:	C(C[6,6]C[3,6,6]C[3x6]H)(CC[5a]C[6a]H)(H)2	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[3x6]C[6,6]2C)(CCHH)(H)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6,6]HH)(H)	C(C[6,6]C[3,6,6]C[3x6]H)(CC[5a]C[6a]H)(H)2	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[3x6]C[6,6]2C)(CCHH)(H){1|N<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6,6]HH)(H)	118.2800	0.000	1	118.2800	0.000	1	118.2800	0.000	1	118.2800	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	3:3:4:2:	C[6,6]-4:C-4:H-1:H-1:	C[3,6,6]-4:C[3x6]-4:C-4:H-1:	C[6a]-3:C[5a]-3:C-4:O-2:	C(C[6,6]C[3,6,6]C[3x6]H)(CC[5a]C[6a]O)(H)2	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[3x6]C[6,6]2C)(CCHH)(H)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6,6]HH)(OH)	C(C[6,6]C[3,6,6]C[3x6]H)(CC[5a]C[6a]O)(H)2	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[3x6]C[6,6]2C)(CCHH)(H){1|N<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6,6]HH)(OH)	117.5820	0.000	1	117.5820	0.000	1	117.5820	0.000	1	117.5820	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CC[6a]HH)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CC)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6,6]HH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CC[6a]HH)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CC)(CCHH)(H){1|C<3>,1|N<3>,4|H<1>}	C(C[6a]C[6a]2)(CC[6,6]HH)(H)2	112.8930	0.000	1	112.8930	0.000	1	112.8930	0.000	1	112.8930	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCHH)(H)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCHH)(H){1|B<4>,2|C<4>,4|H<1>}	C(CC[6,6]HH)(H)3	114.1115	0.661	2	114.1980	1.533	4	113.7337	1.515	15	113.6259	1.340	18	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCHH)(H)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCHH)(H){2|C<4>,4|H<1>}	C(CC[6,6]HH)(H)3	114.2845	2.033	2	114.1980	1.533	4	113.7337	1.515	15	113.6259	1.340	18	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[4x6]HH)(CCHH)(H)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[4x6]HH)(CCHH)(H){3|C<4>,4|H<1>}	C(CC[6,6]HH)(H)3	113.2570	0.000	1	113.2570	0.000	1	113.7337	1.515	15	113.6259	1.340	18	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCHH)(H)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCHH)(H){1|C<3>,1|H<1>,4|C<4>}	C(CC[6,6]HH)(H)3	112.4910	0.000	1	113.5684	1.908	9	113.7337	1.515	15	113.6259	1.340	18	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCHH)(H)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCHH)(H){1|C<3>,2|H<1>,3|C<4>}	C(CC[6,6]HH)(H)3	113.9188	1.848	4	113.5684	1.908	9	113.7337	1.515	15	113.6259	1.340	18	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCHH)(H)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCHH)(H){1|H<1>,2|C<3>,3|C<4>}	C(CC[6,6]HH)(H)3	113.0897	0.849	3	113.5684	1.908	9	113.7337	1.515	15	113.6259	1.340	18	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCHH)(H)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCHH)(H){2|C<3>,2|C<4>,2|H<1>}	C(CC[6,6]HH)(H)3	114.6810	0.000	1	113.5684	1.908	9	113.7337	1.515	15	113.6259	1.340	18	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[3x6]C[6,6]O[6,6]C[6a])(C[6,6]C[3x6]CH)(CCHH)(H)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[3x6]C[6,6]O[6,6]C[6a])(C[6,6]C[3x6]CH)(CCHH)(H){1|C<4>,3|C<3>,3|H<1>}	C(CC[6,6]HH)(H)3	113.8410	0.000	1	113.8410	0.000	1	113.7337	1.515	15	113.6259	1.340	18	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[6,6]H)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6,6]C[6,6]C[6]H)(CCHH)(H)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,6,6]C[6,6]H)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6,6]C[6,6]C[6]H)(CCHH)(H){2|C<3>,2|H<1>,4|C<4>}	C(CC[6,6]HH)(H)3	112.5610	0.000	1	112.5610	0.000	1	112.5610	0.000	1	113.6259	1.340	18	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[3x6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[6,6]N[5,3x6]HH)(C[3x6]C[6,6]2H)(CCHH)(H)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6,6]H)(CH3)(H)2	C[6,6](C[6,6]N[5,3x6]HH)(C[3x6]C[6,6]2H)(CCHH)(H){3|C<4>,4|H<1>}	C(CC[6,6]HH)(H)3	113.5800	0.000	1	113.5800	0.000	1	113.5800	0.000	1	113.6259	1.340	18	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[6,6]2H)(CH3)(H)2	C[6,6](C[6,6]C[5a,6]N[6]H)(C[6,6]C[6]2H)(CCHH)(H)	C(CC[6,6]HH)(H)3	C(C[6,6]C[6,6]2H)(CH3)(H)2	C[6,6](C[6,6]C[5a,6]N[6]H)(C[6,6]C[6]2H)(CCHH)(H){1|C<4>,3|C<3>,4|H<1>}	C(CC[6,6]HH)(H)3	113.1190	0.000	1	113.1190	0.000	1	113.1190	0.000	1	113.6259	1.340	18	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CHHO)(H)2	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCHH)(H)	C(CC[6,6]HH)(OC)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CHHO)(H)2	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCHH)(H){2|C<3>,2|H<1>,3|C<4>}	C(CC[6,6]HH)(OC)(H)2	113.1690	0.000	1	113.1690	0.000	1	113.1690	0.000	1	113.4080	0.114	2	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6,6]C[6,6]2H)(CHHO)(H)2	C[6,6](C[6,6]C[5a,6]N[6]H)(C[6,6]C[6]2H)(CCHH)(H)	C(CC[6,6]HH)(OC)(H)2	C(C[6,6]C[6,6]2H)(CHHO)(H)2	C[6,6](C[6,6]C[5a,6]N[6]H)(C[6,6]C[6]2H)(CCHH)(H){1|C<4>,3|C<3>,4|H<1>}	C(CC[6,6]HH)(OC)(H)2	113.6470	0.000	1	113.6470	0.000	1	113.6470	0.000	1	113.4080	0.114	2	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[3x6]-4:C-4:H-1:	C-4:C[5]-3:H-1:H-1:	C(C[6,6]C[3x6]2H)(CC[5]HH)(H)2	C[6,6](C[3x6]C[4x6]Si[6]H)(C[3x6]C[6,6]2C)(CCHH)(H)	C(CC[6,6]HH)(C[5]C[5]2)(H)2	C(C[6,6]C[3x6]2H)(CC[5]HH)(H)2	C[6,6](C[3x6]C[4x6]Si[6]H)(C[3x6]C[6,6]2C)(CCHH)(H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C(CC[6,6]HH)(C[5]C[5]2)(H)2	112.8860	0.000	1	112.8860	0.000	1	112.8860	0.000	1	112.8860	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6,6]-4:C-4:Cl-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CCHH)(Cl)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CClCH)(H)	C(CC[6,6]ClH)(CF3)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CCHH)(Cl)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CClCH)(H){2|C<4>,4|H<1>}	C(CC[6,6]ClH)(CF3)(H)2	112.8820	0.000	1	112.8820	0.000	1	112.8820	0.000	1	115.4597	6.439	8	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[3x6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6,6]C[3x6]2H)(CCHH)(H)2	C[6,6](C[3x6]C[4x6]Si[6]H)(C[3x6]C[6,6]2C)(CCHH)(H)	C(CC[6,6]HH)(CCHH)(H)2	C(C[6,6]C[3x6]2H)(CCHH)(H)2	C[6,6](C[3x6]C[4x6]Si[6]H)(C[3x6]C[6,6]2C)(CCHH)(H){1|O<2>,2|C<3>,2|H<1>,5|C<4>}	C(CC[6,6]HH)(CCHH)(H)2	116.8210	0.000	2	116.8210	0.000	2	116.8210	0.000	2	115.4597	6.439	8	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CCHH)(H)2	C[6,6](C[3x6]C[6,6]O[6,6]C[6])(C[6,6]C[3x6]HH)(CCHH)(H)	C(CC[6,6]HH)(CCHH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CCHH)(H)2	C[6,6](C[3x6]C[6,6]O[6,6]C[6])(C[6,6]C[3x6]HH)(CCHH)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(CC[6,6]HH)(CCHH)(H)2	115.2920	0.000	1	115.2920	0.000	1	115.2920	0.000	1	115.4597	6.439	8	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:Si-4:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CSiHH)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCHH)(H)	C(CC[6,6]HH)(SiC3)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CSiHH)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCHH)(H){2|C<4>,4|H<1>}	C(CC[6,6]HH)(SiC3)(H)2	115.0040	0.000	1	115.0040	0.000	1	115.0040	0.000	1	115.4597	6.439	8	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[3x6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6,6]C[5,6,6]C[3x6]H)(CCHH)(H)2	C[6,6](C[5,6,6]C[5,3x6]C[3x6]O[5])(C[3x6]C[6,6]2H)(CCHH)(H)	C(CC[6,6]HH)(CH3)(H)2	C(C[6,6]C[5,6,6]C[3x6]H)(CCHH)(H)2	C[6,6](C[5,6,6]C[5,3x6]C[3x6]O[5])(C[3x6]C[6,6]2H)(CCHH)(H){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	C(CC[6,6]HH)(CH3)(H)2	112.2200	0.000	1	112.2200	0.000	1	112.2200	0.000	1	115.4597	6.439	8	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[3x6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CCHH)(H)2	C[6,6](C[6,6]C[3x6]N[5]H)(C[3x6]C[6,6]2H)(CCHH)(H)	C(CC[6,6]HH)(CCHH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CCHH)(H)2	C[6,6](C[6,6]C[3x6]N[5]H)(C[3x6]C[6,6]2H)(CCHH)(H){1|C<3>,3|C<4>,6|H<1>}	C(CC[6,6]HH)(CCHH)(H)2	114.3970	0.000	1	114.3970	0.000	1	114.3970	0.000	1	115.4597	6.439	8	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6,6]C[6,6]2H)(CCHH)(H)2	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6]2C)(CCHH)(H)	C(CC[6,6]HH)(CCHH)(H)2	C(C[6,6]C[6,6]2H)(CCHH)(H)2	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6]2C)(CCHH)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C(CC[6,6]HH)(CCHH)(H)2	120.2410	0.000	1	120.2410	0.000	1	120.2410	0.000	1	115.4597	6.439	8	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:2:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]O)(CH3)(H)2	C[6,6](C[3x6]C[6,6]O[6,6]O)(C[6,6]C[3x6]C[6,6]H)(CCHH)(OC)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6,6]O)(CH3)(H)2	C[6,6](C[3x6]C[6,6]O[6,6]O)(C[6,6]C[3x6]C[6,6]H)(CCHH)(OC){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(CC[6,6]HH)(H)3	116.8460	3.049	2	116.8460	9.297	2	116.8460	9.297	2	116.2042	4.189	5	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:2:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[4,6,6]-4:C[6,6]-4:C-4:N-2:	C-4:F-1:F-1:F-1:	C(C[6,6]C[4,6,6]C[6,6]N)(CF3)(H)2	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(CCHH)(NC)	C(CC[6,6]HH)(F)3	C(C[6,6]C[4,6,6]C[6,6]N)(CF3)(H)2	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(CCHH)(NC){3|C<4>,4|H<1>}	C(CC[6,6]HH)(F)3	117.7570	0.000	1	117.7570	0.000	1	117.7570	0.000	1	116.2042	4.189	5	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:2:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6,6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[6,6]O)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6,6]C[6]2H)(CCHH)(OSi)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,6,6]C[6,6]O)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6,6]C[6]2H)(CCHH)(OSi){2|H<1>,3|C<3>,3|C<4>}	C(CC[6,6]HH)(H)3	114.4670	0.000	1	114.4670	0.000	1	114.4670	0.000	1	116.2042	4.189	5	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:2:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6,6]C[6,6]2O)(CH3)(H)2	C[6,6](C[6,6]C[6,6a]C[6]N)(C[6,6]C[6]2H)(CCHH)(OH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[6,6]2O)(CH3)(H)2	C[6,6](C[6,6]C[6,6a]C[6]N)(C[6,6]C[6]2H)(CCHH)(OH){3|C<3>,5|H<1>}	C(CC[6,6]HH)(H)3	115.1050	0.000	1	115.1050	0.000	1	115.1050	0.000	1	116.2042	4.189	5	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:3:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[4,6,6]-4:C[6,6]-4:C-4:N-3:	C-4:F-1:F-1:F-1:	C(C[6,6]C[4,6,6]C[6,6]N)(CF3)(H)2	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(CCHH)(NCH)	C(CC[6,6]HH)(F)3	C(C[6,6]C[4,6,6]C[6,6]N)(CF3)(H)2	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(CCHH)(NCH){3|C<4>,4|H<1>}	C(CC[6,6]HH)(F)3	117.5740	0.000	1	117.5740	0.000	1	117.5740	0.000	1	116.3990	2.761	2	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:3:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,5,3x6]-4:C[6,6]-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,5,3x6]C[6,6]C)(CH3)(H)2	C[6,6](C[5,5,3x6]N[5,6,6]2C[5,5])(C[6,6]C[3x6]HH)(CCHH)(CCH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,5,3x6]C[6,6]C)(CH3)(H)2	C[6,6](C[5,5,3x6]N[5,6,6]2C[5,5])(C[6,6]C[3x6]HH)(CCHH)(CCH){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	C(CC[6,6]HH)(H)3	115.2240	0.000	1	115.2240	0.000	1	115.2240	0.000	1	116.3990	2.761	2	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6]2)(CH3)(H)2	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6]2)(CH3)(H)2	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCHH){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[6,6]HH)(H)3	116.2660	0.000	1	116.3974	0.169	7	116.6296	0.576	8	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6]2)(CH3)(H)2	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6]2)(CH3)(H)2	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCHH){1|C<3>,1|N<3>,1|O<2>,2|C<4>,3|H<1>}	C(CC[6,6]HH)(H)3	116.7795	0.319	2	116.3974	0.169	7	116.6296	0.576	8	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6]2)(CH3)(H)2	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6]2)(CH3)(H)2	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCHH){1|C<3>,2|C<4>,2|N<3>,3|H<1>}	C(CC[6,6]HH)(H)3	116.7830	0.000	1	116.3974	0.169	7	116.6296	0.576	8	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6]2)(CH3)(H)2	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6]2)(CH3)(H)2	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCHH){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(CC[6,6]HH)(H)3	115.9070	0.000	1	116.3974	0.169	7	116.6296	0.576	8	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6]2)(CH3)(H)2	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6]2)(CH3)(H)2	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCHH){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C(CC[6,6]HH)(H)3	116.1335	0.268	2	116.3974	0.169	7	116.6296	0.576	8	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6]2)(CH3)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6]N[6]HH)(C[6]O[6]CH)(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[3x6]C[6]2)(CH3)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6]N[6]HH)(C[6]O[6]CH)(CCHH){1|C<4>,2|C<3>,4|H<1>}	C(CC[6,6]HH)(H)3	118.2550	0.000	1	118.2550	0.000	1	116.6296	0.576	8	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,3x6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,3x6]C[6]2)(CH3)(H)2	C[6,6](C[5,3x6]N[5,6,6]N[6,6]C[5])(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,3x6]C[6]2)(CH3)(H)2	C[6,6](C[5,3x6]N[5,6,6]N[6,6]C[5])(C[6]C[6]HH)2(CCHH){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	C(CC[6,6]HH)(H)3	115.2530	0.000	1	115.2530	0.000	1	115.2530	0.000	1	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>,5|C<3>}	C(CC[6,6]HH)(H)3	115.4180	0.000	1	115.1133	0.264	21	115.1133	0.264	21	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6]C[6]HH)2(CCHH){1|C<4>,5|C<3>,5|H<1>}	C(CC[6,6]HH)(H)3	114.5010	0.000	1	115.1133	0.264	21	115.1133	0.264	21	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6]C[6]HH)2(CCHH){1|Cl<1>,2|C<4>,4|C<3>,4|H<1>}	C(CC[6,6]HH)(H)3	115.2820	0.000	1	115.1133	0.264	21	115.1133	0.264	21	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6]C[6]HH)2(CCHH){1|O<2>,2|C<4>,4|C<3>,4|H<1>}	C(CC[6,6]HH)(H)3	115.0761	0.298	7	115.1133	0.264	21	115.1133	0.264	21	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6]C[6]HH)2(CCHH){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	C(CC[6,6]HH)(H)3	114.6410	0.000	1	115.1133	0.264	21	115.1133	0.264	21	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6]C[6]HH)2(CCHH){2|C<4>,4|C<3>,4|H<1>}	C(CC[6,6]HH)(H)3	115.6370	1.329	2	115.1133	0.264	21	115.1133	0.264	21	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6]C[6]HH)2(CCHH){2|C<4>,4|C<3>,5|H<1>}	C(CC[6,6]HH)(H)3	115.0914	0.492	8	115.1133	0.264	21	115.1133	0.264	21	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[3,6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[3,6]C[6])(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[3,6]C[3,6]O[3]H)(C[6]C[6,6]HH)(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,6,6]C[3,6]C[6])(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[3,6]C[3,6]O[3]H)(C[6]C[6,6]HH)(CCHH){1|C<3>,2|H<1>,5|C<4>}	C(CC[6,6]HH)(H)3	115.9440	0.000	1	115.9440	0.000	1	115.8487	0.660	4	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[3,6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[3,6]C[6])(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[3,6]C[3,6]O[3]H)(C[6]C[6]HH)(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,6,6]C[3,6]C[6])(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[3,6]C[3,6]O[3]H)(C[6]C[6]HH)(CCHH){1|H<1>,3|C<3>,3|C<4>}	C(CC[6,6]HH)(H)3	115.8170	0.992	3	115.8170	0.984	3	115.8487	0.660	4	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[5,6]HO)(C[6]C[6]HH)(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[5,6]HO)(C[6]C[6]HH)(CCHH){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C(CC[6,6]HH)(H)3	115.7542	1.115	5	115.7542	1.244	5	116.1323	2.698	19	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HH)(C[6]C[6]HO)(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HH)(C[6]C[6]HO)(CCHH){1|Cl<1>,1|H<1>,1|O<2>,2|C<3>,4|C<4>}	C(CC[6,6]HH)(H)3	118.4760	0.600	2	118.3834	1.130	5	116.1323	2.698	19	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HH)(C[6]C[6]HO)(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HH)(C[6]C[6]HO)(CCHH){1|H<1>,1|I<1>,1|O<2>,2|C<3>,4|C<4>}	C(CC[6,6]HH)(H)3	119.1365	0.384	2	118.3834	1.130	5	116.1323	2.698	19	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HH)(C[6]C[6]HO)(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HH)(C[6]C[6]HO)(CCHH){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C(CC[6,6]HH)(H)3	116.6920	0.000	1	118.3834	1.130	5	116.1323	2.698	19	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HH)2(CCHH){1|C<3>,1|N<3>,1|O<2>,3|C<4>,3|H<1>}	C(CC[6,6]HH)(H)3	115.6730	0.000	1	115.5138	0.299	4	116.1323	2.698	19	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HH)2(CCHH){1|C<3>,4|C<4>,4|H<1>}	C(CC[6,6]HH)(H)3	115.3335	0.875	2	115.5138	0.299	4	116.1323	2.698	19	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HH)2(CCHH){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	C(CC[6,6]HH)(H)3	115.7150	0.000	1	115.5138	0.299	4	116.1323	2.698	19	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]N[5,6]C[5]N[6])(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]N[5,6]C[5]N[6])(C[6]C[6]HH)2(CCHH){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	C(CC[6,6]HH)(H)3	114.2050	0.000	2	114.2050	0.000	2	116.1323	2.698	19	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]N[5,6]C[5]O[6])(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]N[5,6]C[5]O[6])(C[6]C[6]HH)2(CCHH){1|C<4>,4|C<3>,4|H<1>}	C(CC[6,6]HH)(H)3	115.2370	0.059	2	115.2370	0.004	2	116.1323	2.698	19	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]N[5,6]N[6]O[5])(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[5,6,6]C[6]2)(CH3)(H)2	C[6,6](C[5,6,6]N[5,6]N[6]O[5])(C[6]C[6]HH)2(CCHH){2|C<4>,3|C<3>,4|H<1>}	C(CC[6,6]HH)(H)3	114.8870	0.000	1	114.8870	0.000	1	116.1323	2.698	19	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[6,6]C[6]2)(CH3)(H)2	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[6,6]C[6]2)(CH3)(H)2	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)2(CCHH){1|C<3>,1|C<4>,1|N<3>,3|O<1>}	C(CC[6,6]HH)(H)3	115.1960	0.000	1	115.7375	0.791	6	116.1850	1.289	8	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[6,6]C[6]2)(CH3)(H)2	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[6,6]C[6]2)(CH3)(H)2	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)2(CCHH){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(CC[6,6]HH)(H)3	115.7770	0.000	1	115.7375	0.791	6	116.1850	1.289	8	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[6,6]C[6]2)(CH3)(H)2	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[6,6]C[6]2)(CH3)(H)2	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)2(CCHH){1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C(CC[6,6]HH)(H)3	115.3270	0.272	3	115.7375	0.791	6	116.1850	1.289	8	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[6,6]C[6]2)(CH3)(H)2	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[6,6]C[6]2)(CH3)(H)2	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)2(CCHH){3|C<4>,7|H<1>}	C(CC[6,6]HH)(H)3	117.4710	0.000	1	115.7375	0.791	6	116.1850	1.289	8	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[6,6]C[6]2)(CH3)(H)2	C[6,6](C[6,6]N[6,6]HH)(C[6]C[6,6a]HH)(C[6]C[6]HH)(CCHH)	C(CC[6,6]HH)(H)3	C(C[6,6]C[6,6]C[6]2)(CH3)(H)2	C[6,6](C[6,6]N[6,6]HH)(C[6]C[6,6a]HH)(C[6]C[6]HH)(CCHH){1|C<4>,2|C<3>,2|H<1>}	C(CC[6,6]HH)(H)3	117.5275	0.513	2	117.5275	0.263	2	116.1850	1.289	8	115.8206	1.464	61	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:O-2:H-1:H-1:	C(C[6,6]C[5,6,6]C[6]2)(CHHO)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(OH)(H)2	C(C[6,6]C[5,6,6]C[6]2)(CHHO)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HH)2(CCHH){1|C<3>,4|C<4>,4|H<1>}	C(CC[6,6]HH)(OH)(H)2	116.1250	0.270	2	116.7557	1.230	3	116.7557	1.230	3	116.7781	5.990	7	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:O-2:H-1:H-1:	C(C[6,6]C[5,6,6]C[6]2)(CHHO)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(OH)(H)2	C(C[6,6]C[5,6,6]C[6]2)(CHHO)(H)2	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]HH)2(CCHH){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C(CC[6,6]HH)(OH)(H)2	118.0170	0.000	1	116.7557	1.230	3	116.7557	1.230	3	116.7781	5.990	7	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[5]-4:C-4:	C-4:O-2:H-1:H-1:	C(C[6,6]C[6,6]2C[5])(CHHO)(H)2	C[6,6](C[6,6]C[6]N[6]H)(C[6,6]C[6]2C)(C[5]C[5]2O)(CCHH)	C(CC[6,6]HH)(OC)(H)2	C(C[6,6]C[6,6]2C[5])(CHHO)(H)2	C[6,6](C[6,6]C[6]N[6]H)(C[6,6]C[6]2C)(C[5]C[5]2O)(CCHH){1|C<3>,1|S<4>,5|C<4>,7|H<1>}	C(CC[6,6]HH)(OC)(H)2	118.7485	4.267	2	118.7485	18.211	2	118.7485	18.211	2	116.7781	5.990	7	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:C-2:H-1:H-1:	C(C[6,6]C[6,6]C[6]2)(CCHH)(H)2	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(CN)(H)2	C(C[6,6]C[6,6]C[6]2)(CCHH)(H)2	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)2(CCHH){1|C<3>,1|C<4>,8|H<1>}	C(CC[6,6]HH)(CN)(H)2	114.8060	0.000	1	114.8060	0.000	1	114.8060	0.000	1	116.7781	5.990	7	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:O-2:H-1:H-1:	C(C[6,6]C[6,6]C[6]2)(CHHO)(H)2	C[6,6](C[6,6]C[5a,6]N[6]H)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(OH)(H)2	C(C[6,6]C[6,6]C[6]2)(CHHO)(H)2	C[6,6](C[6,6]C[5a,6]N[6]H)(C[6]C[6]HH)2(CCHH){1|C<4>,2|C<3>,5|H<1>}	C(CC[6,6]HH)(OH)(H)2	114.8770	0.000	1	114.8770	0.000	1	114.8770	0.000	1	116.7781	5.990	7	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:S-4:H-1:H-1:	C(C[6,6]C[6,6]C[6]2)(CHHS)(H)2	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(SC[6a]OO)(H)2	C(C[6,6]C[6,6]C[6]2)(CHHS)(H)2	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(CCHH){1|C<3>,2|C<4>,6|H<1>}	C(CC[6,6]HH)(SC[6a]OO)(H)2	114.0490	0.049	2	114.0490	0.002	2	114.0490	0.002	2	114.0490	0.002	2	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:2:1:	4:3:4:1:	4:4:4:4:	C[6,6]-4:C-4:O-2:H-1:	C[6,6]-4:C[6,6]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[6,6]C[6,6]2H)(CC3)(OC)(H)	C[6,6](C[6,6]C[4,6,6]HH)(C[6,6]C[4,6,6]C)(CCHO)(H)	C(CC[6,6]HO)(CH3)3	C(C[6,6]C[6,6]2H)(CC3)(OC)(H)	C[6,6](C[6,6]C[4,6,6]HH)(C[6,6]C[4,6,6]C)(CCHO)(H){2|C<4>,2|H<1>}	C(CC[6,6]HO)(CH3)3	115.6040	0.000	1	115.6040	0.000	1	115.6040	0.000	1	115.6040	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:2:1:	4:4:3:4:	4:1:1:1:	C[6,6]-4:C-4:O-2:H-1:	C[3x6]-4:C[6]-4:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6]2)(CH3)(OH)(H)	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)(C[6]C[6]H)(CCHO)	C(CC[6,6]HO)(H)3	C(C[6,6]C[3x6]C[6]2)(CH3)(OH)(H)	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)(C[6]C[6]H)(CCHO){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C(CC[6,6]HO)(H)3	114.1785	0.054	2	114.1785	0.003	2	114.1785	0.003	2	114.1785	0.003	2	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:O-2:H-1:	C[4x6]-4:C[6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[4x6]C[6,6]H)(CH3)(OH)(H)	C[6,6](C[4x6]C[3x6]N[3x6]H)(C[6,6]C[3x6]HH)(CCHO)(H)	C(CC[6,6]HO)(H)3	C(C[6,6]C[4x6]C[6,6]H)(CH3)(OH)(H)	C[6,6](C[4x6]C[3x6]N[3x6]H)(C[6,6]C[3x6]HH)(CCHO)(H){1|C<3>,1|H<1>,4|C<4>}	C(CC[6,6]HO)(H)3	113.0920	0.000	1	113.0920	0.000	1	113.0920	0.000	1	113.0920	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:2:1:	4:4:4:1:	4:3:1:1:	C[6,6]-4:C-4:O-2:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CCHH)(OH)(H)	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]HH)(CCHO)(H)	C(CC[6,6]HO)(CCH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CCHH)(OH)(H)	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]HH)(CCHO)(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C(CC[6,6]HO)(CCH)(H)2	115.4810	1.249	4	115.4810	1.561	4	115.5112	1.175	5	115.5112	1.175	5	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:2:1:	4:4:4:1:	4:3:1:1:	C[6,6]-4:C-4:O-2:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CCHH)(OH)(H)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(CCHO)(H)	C(CC[6,6]HO)(CCH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CCHH)(OH)(H)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(CCHO)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(CC[6,6]HO)(CCH)(H)2	115.6320	0.000	1	115.6320	0.000	1	115.5112	1.175	5	115.5112	1.175	5	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:2:1:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C-4:O-2:H-1:	C[3x6]-4:C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6]2)(CH3)(OH)(H)	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCHO)	C(CC[6,6]HO)(H)3	C(C[6,6]C[3x6]C[6]2)(CH3)(OH)(H)	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCHO){1|C<3>,1|N<3>,1|O<2>,2|C<4>,3|H<1>}	C(CC[6,6]HO)(H)3	115.4237	0.259	3	115.4237	0.067	3	115.4237	0.067	3	115.4237	0.067	3	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:3:1:	4:4:3:4:	4:1:1:1:	C[6,6]-4:C-4:C-3:H-1:	C[5,6,6]-4:C[6]-4:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[6]2)(CH3)(CCH)(H)	C[6,6](C[5,6,6]C[5,6]2H)(C[6]C[6]HH)(C[6]C[6]O)(CCCH)	C(CC[6,6]CH)(H)3	C(C[6,6]C[5,6,6]C[6]2)(CH3)(CCH)(H)	C[6,6](C[5,6,6]C[5,6]2H)(C[6]C[6]HH)(C[6]C[6]O)(CCCH){5|C<4>,5|H<1>}	C(CC[6,6]CH)(H)3	118.0320	0.000	1	118.0320	0.000	1	118.0320	0.000	1	118.0320	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:C-3:H-1:	C[3x6]-4:C[5,6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[3x6]H)(CH3)(COO)(H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[5,6,6]C[5,3x6]N[5]H)(CCCH)(H)	C(CC[6,6]CH)(H)3	C(C[6,6]C[5,6,6]C[3x6]H)(CH3)(COO)(H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[5,6,6]C[5,3x6]N[5]H)(CCCH)(H){2|C<3>,3|C<4>,3|H<1>}	C(CC[6,6]CH)(H)3	112.9010	0.000	1	112.9010	0.000	1	112.9010	0.000	1	112.9010	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:3:2:	4:3:4:1:	4:1:1:1:	C[6,6]-4:C-4:C-3:O-2:	C[6,6]-4:C[6,6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[6,6]2H)(CH3)(COO)(OH)	C[6,6](C[6,6]C[4,6,6]HH)(C[6,6]C[4,6,6]C)(CCCO)(H)	C(CC[6,6]CO)(H)3	C(C[6,6]C[6,6]2H)(CH3)(COO)(OH)	C[6,6](C[6,6]C[4,6,6]HH)(C[6,6]C[4,6,6]C)(CCCO)(H){2|C<4>,2|H<1>}	C(CC[6,6]CO)(H)3	114.8570	0.197	2	114.8570	0.039	2	114.8570	0.039	2	114.8570	0.039	2	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:C-4:H-1:	C[6,6,6a]-3:C[4,6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[6,6,6a]C[4,6,6]H)(CH3)2(H)	C[6,6](C[6,6,6a]C[6,6,6a]N[6a])(C[4,6,6]C[4,6]2H)(CCCH)(H)	C(CC[6,6]CH)(H)3	C(C[6,6]C[6,6,6a]C[4,6,6]H)(CH3)2(H)	C[6,6](C[6,6,6a]C[6,6,6a]N[6a])(C[4,6,6]C[4,6]2H)(CCCH)(H){2|C<3>,2|H<1>,3|C<4>}	C(CC[6,6]CH)(H)3	113.2910	0.454	2	113.2910	0.206	2	113.2910	0.206	2	113.2910	0.206	2	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:4:1:	4:2:4:4:	4:1:1:1:	C[6,6]-4:C-4:C-4:H-1:	C[6,6]-4:O[6]-2:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[6,6]C[6]O[6])(CH3)2(H)	C[6,6](C[6,6]C[6,6]HH)(O[6]C[6,6a])(C[6]C[6]HH)(CCCH)	C(CC[6,6]CH)(H)3	C(C[6,6]C[6,6]C[6]O[6])(CH3)2(H)	C[6,6](C[6,6]C[6,6]HH)(O[6]C[6,6a])(C[6]C[6]HH)(CCCH){1|C<4>,2|C<3>,3|H<1>}	C(CC[6,6]CH)(H)3	112.7925	0.216	2	112.7925	0.047	2	112.7925	0.047	2	112.7925	0.047	2	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:4:1:	4:3:2:4:	4:1:1:1:	C[6,6]-4:C-4:C-4:H-1:	C[4,6,6]-4:C[6]-3:O[6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[4,6,6]C[6]O[6])(CH3)2(H)	C[6,6](C[4,6,6]C[4,6]2H)(C[6]C[6]C)(O[6]C[6])(CCCH)	C(CC[6,6]CH)(H)3	C(C[6,6]C[4,6,6]C[6]O[6])(CH3)2(H)	C[6,6](C[4,6,6]C[4,6]2H)(C[6]C[6]C)(O[6]C[6])(CCCH){1|C<4>,2|C<3>,4|H<1>}	C(CC[6,6]CH)(H)3	112.0965	0.892	2	112.0965	0.795	2	112.0965	0.795	2	112.0965	0.795	2	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:4:1:	4:3:4:2:	4:1:1:1:	C[6,6]-4:C-4:C-4:H-1:	C[3x6]-4:C[6,6]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]O)(CCHH)(CH3)(H)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]O)(CCCH)(OH)	C(CC[6,6]CH)(H)3	C(C[6,6]C[3x6]C[6,6]O)(CCHH)(CH3)(H)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]O)(CCCH)(OH){1|C<3>,2|C<4>,3|H<1>}	C(CC[6,6]CH)(H)3	110.3560	0.000	1	110.3560	0.000	1	111.2790	0.905	3	111.2790	0.905	3	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:4:1:	4:3:4:2:	4:1:1:1:	C[6,6]-4:C-4:C-4:H-1:	C[3x6]-4:C[6,6]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]O)(CH3)2(H)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]O)(CCCH)(OH)	C(CC[6,6]CH)(H)3	C(C[6,6]C[3x6]C[6,6]O)(CH3)2(H)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]O)(CCCH)(OH){1|C<3>,2|C<4>,3|H<1>}	C(CC[6,6]CH)(H)3	111.7405	0.729	2	111.7405	0.531	2	111.2790	0.905	3	111.2790	0.905	3	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:4:1:	4:3:4:2:	4:4:1:1:	C[6,6]-4:C-4:C-4:H-1:	C[3x6]-4:C[6,6]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]O)(CCHH)(CH3)(H)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]O)(CCCH)(OH)	C(CC[6,6]CH)(CCHH)(H)2	C(C[6,6]C[3x6]C[6,6]O)(CCHH)(CH3)(H)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]O)(CCCH)(OH){1|C<3>,2|C<4>,3|H<1>}	C(CC[6,6]CH)(CCHH)(H)2	113.0820	0.000	1	113.0820	0.000	1	113.0820	0.000	1	113.0820	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:4:1:	4:4:3:4:	4:1:1:1:	C[6,6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[6,6]C[6]2)(CH3)2(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]O)(CCCH)	C(CC[6,6]CH)(H)3	C(C[6,6]C[6,6]C[6]2)(CH3)2(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]O)(CCCH){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(CC[6,6]CH)(H)3	112.8445	0.829	2	112.8445	0.688	2	112.8445	0.688	2	112.8445	0.688	2	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:C-4:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CH3)2(H)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(CCCH)(H)	C(CC[6,6]CH)(H)3	C(C[6,6]C[3x6]C[6,6]H)(CH3)2(H)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[6,6]CH)(H)3	111.3050	1.155	2	111.3757	1.887	4	111.3757	1.887	4	111.5711	3.253	10	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:C-4:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CH3)2(H)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(CCCH)(H)	C(CC[6,6]CH)(H)3	C(C[6,6]C[3x6]C[6,6]H)(CH3)2(H)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(CCCH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6,6]CH)(H)3	111.4465	2.075	2	111.3757	1.887	4	111.3757	1.887	4	111.5711	3.253	10	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:C-4:H-1:	C[5,6,6]-4:C[3x6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[3x6]H)(CH3)2(H)	C[6,6](C[5,6,6]C[5,3x6]C[5]H)(C[3x6]C[6,6]2C)(CCCH)(H)	C(CC[6,6]CH)(H)3	C(C[6,6]C[5,6,6]C[3x6]H)(CH3)2(H)	C[6,6](C[5,6,6]C[5,3x6]C[5]H)(C[3x6]C[6,6]2C)(CCCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|O<1>}	C(CC[6,6]CH)(H)3	112.5145	4.120	2	112.5145	16.977	2	111.7013	4.672	6	111.5711	3.253	10	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:C-4:H-1:	C[5,6,6]-4:C[3x6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[3x6]H)(CH3)2(H)	C[6,6](C[5,6,6]C[5,3x6]C[5]H)(C[3x6]C[6,6]2H)(CCCH)(H)	C(CC[6,6]CH)(H)3	C(C[6,6]C[5,6,6]C[3x6]H)(CH3)2(H)	C[6,6](C[5,6,6]C[5,3x6]C[5]H)(C[3x6]C[6,6]2H)(CCCH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>,2|O<1>}	C(CC[6,6]CH)(H)3	111.4800	1.773	2	111.2947	1.467	4	111.7013	4.672	6	111.5711	3.253	10	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:C-4:H-1:	C[5,6,6]-4:C[3x6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]C[3x6]H)(CH3)2(H)	C[6,6](C[5,6,6]C[5,3x6]C[5]H)(C[3x6]C[6,6]2H)(CCCH)(H)	C(CC[6,6]CH)(H)3	C(C[6,6]C[5,6,6]C[3x6]H)(CH3)2(H)	C[6,6](C[5,6,6]C[5,3x6]C[5]H)(C[3x6]C[6,6]2H)(CCCH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>,2|N<3>}	C(CC[6,6]CH)(H)3	111.1095	1.057	2	111.2947	1.467	4	111.7013	4.672	6	111.5711	3.253	10	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:4:2:	4:4:2:4:	4:1:1:1:	C[6,6]-4:C-4:C-4:O-2:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[6,6]C[6,6]C[6]O[6])(CH3)2(OH)	C[6,6](C[6,6]C[5,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(CCCO)	C(CC[6,6]CO)(H)3	C(C[6,6]C[6,6]C[6]O[6])(CH3)2(OH)	C[6,6](C[6,6]C[5,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(CCCO){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C(CC[6,6]CO)(H)3	112.0060	1.636	2	112.0060	2.677	2	112.0060	2.677	2	112.0060	2.677	2	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5]-4:C-4:O-2:	C[5,6,6]-4:C[5,6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]2H)(C[5]C[3,5]C[5]H)(CH3)(OH)	C[6,6](C[5,6,6]C[5,6]O[5,6]H)(C[5,6,6]C[5,6]2C)(CC[5]CO)(H)	C(CC[6,6]C[5]O)(H)3	C(C[6,6]C[5,6,6]2H)(C[5]C[3,5]C[5]H)(CH3)(OH)	C[6,6](C[5,6,6]C[5,6]O[5,6]H)(C[5,6,6]C[5,6]2C)(CC[5]CO)(H){1|O<2>,2|C<4>,5|H<1>}	C(CC[6,6]C[5]O)(H)3	106.9180	0.000	1	106.9180	0.000	1	106.9180	0.000	1	106.9180	0.000	1	114.9971	4.455	190	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	3:3:4:1:	4:1:1:1:	C[6a]-3:C[6]-4:C-4:F-1:	N[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)(C[6]N[6]2H)(CH3)(F)	C[6](N[6]C[6,6a]C[6a])(N[6]C[6]H)(CC[6a]CF)(H)	C(CC[6a]C[6]F)(H)3	C(C[6a]C[6a]2)(C[6]N[6]2H)(CH3)(F)	C[6](N[6]C[6,6a]C[6a])(N[6]C[6]H)(CC[6a]CF)(H){1|O<1>,4|C<3>}	C(CC[6a]C[6]F)(H)3	110.8660	0.000	1	110.8660	0.000	1	110.8660	0.000	1	110.3485	0.536	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	3:3:4:1:	4:1:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(H)	C[6](C[6]O[6]O)2(CC[6a]CH)(H)	C(CC[6a]C[6]H)(H)3	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(H)	C[6](C[6]O[6]O)2(CC[6a]CH)(H){1|C<4>}	C(CC[6a]C[6]H)(H)3	109.8310	0.000	1	109.8310	0.000	1	109.8310	0.000	1	110.3485	0.536	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	3:3:4:1:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]N[6]O)2(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CCO)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]N[6]O)2(CC[6a]CH)(H){1|C<3>,2|C<4>}	C(CC[6a]C[6]H)(CCO)(H)2	110.1280	0.000	1	110.1280	0.000	1	110.9680	1.411	2	110.9680	1.411	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	3:3:4:1:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]N[6]O)2(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]N[6]O)2(CC[6a]CH)(H){1|C<3>,2|C<4>}	C(CC[6a]C[6]H)(CC[6a]O)(H)2	111.8080	0.000	1	111.8080	0.000	1	110.9680	1.411	2	110.9680	1.411	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	3:3:4:1:	4:4:3:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHN)(H)	C[6](C[6]O[6]O)2(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CH3)(NOO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHN)(H)	C[6](C[6]O[6]O)2(CC[6a]CH)(H){1|C<4>}	C(CC[6a]C[6]H)(CH3)(NOO)(H)	113.7410	1.234	4	113.7410	1.523	4	113.7410	1.523	4	113.7410	1.523	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	3:4:4:1:	4:2:2:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:C-2:C-2:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCCH)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CN)2(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCCH)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]CH)(H){2|C<3>,2|H<1>}	C(CC[6a]C[6]H)(CN)2(H)	114.5280	0.000	1	114.5280	0.000	1	114.5280	0.000	1	114.5280	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	3:4:4:1:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[5]C[6])(C[6]C[6]HH)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[5]C[6])(C[6]C[6]HH)(CC[6a]CH)(H){2|C<3>,2|C<4>,3|H<1>}	C(CC[6a]C[6]H)(CC[6a]O)(H)2	112.5815	1.409	2	112.5815	1.986	2	110.4907	5.487	7	110.2901	4.417	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	3:4:4:1:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CCO)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(CC[6a]CH)(H){2|C<3>,2|H<1>}	C(CC[6a]C[6]H)(CCO)(H)2	111.0180	0.000	2	111.0180	0.000	2	110.4907	5.487	7	110.2901	4.417	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	3:4:4:1:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6,6a]C)(C[6]S[6]HH)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CC[6]O)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6,6a]C)(C[6]S[6]HH)(CC[6a]CH)(H){2|C<3>}	C(CC[6a]C[6]H)(CC[6]O)(H)2	107.3255	0.634	2	107.3255	0.402	2	110.4907	5.487	7	110.2901	4.417	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	3:4:4:1:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]CH)(H){2|C<3>,2|H<1>}	C(CC[6a]C[6]H)(CC[6a]O)(H)2	111.5850	0.000	1	111.5850	0.000	1	110.4907	5.487	7	110.2901	4.417	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	3:4:4:1:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHHN)(H)	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHHN)(H)	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(CC[6a]CH)(H){2|C<3>,2|H<1>}	C(CC[6a]C[6]H)(NOO)(H)2	109.5880	1.071	2	109.5880	1.146	2	109.5880	1.146	2	110.2901	4.417	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	3:4:4:3:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2C)(CHHN)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]CH)(COO)	C(CC[6a]C[6]H)(NOO)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2C)(CHHN)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]CH)(COO){2|C<3>,2|H<1>}	C(CC[6a]C[6]H)(NOO)(H)2	110.7624	0.732	5	110.7624	0.535	5	110.7624	0.535	5	110.7624	0.535	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:3:4:1:	4:1:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(H)3	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]CH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6a]C[6]H)(H)3	114.0140	0.000	1	114.0140	0.000	1	114.0140	0.000	1	114.0140	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:3:4:1:	4:2:2:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-2:C-2:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CN)2(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CC[6a]CH)(H){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(CN)2(H)	111.1420	0.000	1	111.1420	0.000	1	111.0470	0.018	2	111.0470	0.018	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:3:4:1:	4:2:2:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-2:C-2:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CN)2(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6a]CH)(H){2|C<4>,2|H<1>}	C(CC[6a]C[6]H)(CN)2(H)	110.9520	0.000	1	110.9520	0.000	1	111.0470	0.018	2	111.0470	0.018	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:3:4:1:	4:3:1:1:	C[5a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(CHHN)(H)	C[6](C[6]C[6,6a]HH)(C[6]O[6]O)(CC[5a]CH)(H)	C(CC[5a]C[6]H)(NOO)(H)2	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(CHHN)(H)	C[6](C[6]C[6,6a]HH)(C[6]O[6]O)(CC[5a]CH)(H){2|C<3>}	C(CC[5a]C[6]H)(NOO)(H)2	108.7790	0.000	1	108.7790	0.000	1	108.7790	0.000	1	109.6808	3.387	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:3:4:1:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6,6a]C[6]H)(C[6]O[6]O)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6,6a]C[6]H)(C[6]O[6]O)(CC[6a]CH)(H){1|H<1>,1|O<2>,3|C<3>}	C(CC[6a]C[6]H)(CC[6a]O)(H)2	113.1050	0.000	1	113.1050	0.000	1	112.1647	2.463	3	109.6808	3.387	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:3:4:1:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(H){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(CC[6a]O)(H)2	110.3530	0.000	1	110.3530	0.000	1	112.1647	2.463	3	109.6808	3.387	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:3:4:1:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)(C[6]N[6]S)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CNS)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)(C[6]N[6]S)(CC[6a]CH)(H){2|C<4>,2|H<1>}	C(CC[6a]C[6]H)(CNS)(H)2	113.0360	0.000	1	113.0360	0.000	1	112.1647	2.463	3	109.6808	3.387	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:3:4:1:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHHN)(H)	C[6](C[6]C[6]2H)(C[6]O[6]O)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHHN)(H)	C[6](C[6]C[6]2H)(C[6]O[6]O)(CC[6a]CH)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(CC[6a]C[6]H)(NOO)(H)2	108.8160	0.000	1	108.8160	0.000	1	108.8621	1.092	8	109.6808	3.387	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:3:4:1:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHHN)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHHN)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(H){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(NOO)(H)2	109.1502	0.967	5	108.8687	1.274	7	108.8621	1.092	8	109.6808	3.387	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:3:4:1:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHHN)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHHN)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(H){2|C<4>,3|H<1>}	C(CC[6a]C[6]H)(NOO)(H)2	108.1650	1.587	2	108.8687	1.274	7	108.8621	1.092	8	109.6808	3.387	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:3:4:1:	4:4:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6a]C[6a,6a]C[6a])(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)(C[6]O[6]O)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CCHH)(H)2	C(C[6a]C[6a,6a]C[6a])(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)(C[6]O[6]O)(CC[6a]CH)(H){1|C<3>,1|H<1>}	C(CC[6a]C[6]H)(CCHH)(H)2	113.8110	0.000	1	113.8110	0.000	1	113.2193	0.707	3	113.2193	0.707	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:3:4:1:	4:4:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]CO)(C[6]N[6]O)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CH3)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]CO)(C[6]N[6]O)(CC[6a]CH)(H){2|C<4>,2|H<1>}	C(CC[6a]C[6]H)(CH3)(H)2	112.2570	0.000	1	112.2570	0.000	1	113.2193	0.707	3	113.2193	0.707	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:3:4:1:	4:4:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CCHH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(H){1|C<3>,3|H<1>}	C(CC[6a]C[6]H)(CCHH)(H)2	113.5900	0.000	1	113.5900	0.000	1	113.2193	0.707	3	113.2193	0.707	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:3:4:3:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2C)(CHHN)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(COO)	C(CC[6a]C[6]H)(NOO)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2C)(CHHN)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(COO){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(NOO)(H)2	111.0320	0.000	1	111.0320	0.000	1	111.0320	0.000	1	111.5310	0.498	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:3:4:3:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:N-3:	C-4:N-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2N)(CHHN)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(NOO)	C(CC[6a]C[6]H)(NOO)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2N)(CHHN)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(NOO){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(NOO)(H)2	112.0300	0.000	1	112.0300	0.000	1	112.0300	0.000	1	111.5310	0.498	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:3:4:4:	4:4:2:2:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:C-4:C-2:C-2:	C(C[6a]C[6a]2)(C[6]C[6]2C)(CC3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(CCHH)	C(CC[6a]C[6]H)(CCHH)(CN)2	C(C[6a]C[6a]2)(C[6]C[6]2C)(CC3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(CCHH){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(CCHH)(CN)2	115.7737	0.429	3	115.7737	0.184	3	115.7737	0.184	3	115.7737	0.184	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:4:4:1:	4:1:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(H)3	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6a]CH)(H){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(H)3	113.3095	0.513	2	113.3095	0.263	2	113.6403	0.460	3	113.6403	0.460	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:4:4:1:	4:1:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(H)3	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6a]CH)(H){1|N<4>,2|C<3>,4|H<1>}	C(CC[6a]C[6]H)(H)3	114.3020	0.000	1	114.3020	0.000	1	113.6403	0.460	3	113.6403	0.460	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:4:4:1:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)2(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CN[5]O)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)2(CC[6a]CH)(H){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(CN[5]O)(H)2	112.0250	0.000	1	112.0250	0.000	1	112.0250	0.000	1	112.0710	0.004	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:4:4:1:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHHN)(H)	C[6](C[6]C[6]HH)2(CC[6a]CH)(H)	C(CC[6a]C[6]H)(NHS)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHHN)(H)	C[6](C[6]C[6]HH)2(CC[6a]CH)(H){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(NHS)(H)2	112.1170	0.000	1	112.1170	0.000	1	112.1170	0.000	1	112.0710	0.004	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CCHH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]CH)(H){2|C<4>,3|H<1>}	C(CC[6a]C[6]H)(CCHH)(H)2	110.5703	1.041	4	110.5703	1.084	4	110.9572	1.562	5	110.9572	1.562	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6a]CH)(H){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(CC[6a]HO)(H)2	112.5050	0.000	1	112.5050	0.000	1	110.9572	1.562	5	110.9572	1.562	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:4:4:2:	4:3:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:N-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHHN)(H)	C[6](C[6]C[6]HH)2(CC[6a]CH)(OH)	C(CC[6a]C[6]H)(NCC)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHHN)(H)	C[6](C[6]C[6]HH)2(CC[6a]CH)(OH){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(NCC)(H)2	113.3683	0.504	9	113.3683	0.254	9	113.3683	0.254	9	113.3683	0.254	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:4:4:2:	4:4:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:N-4:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHHN)(H)	C[6](C[6]C[6]HH)2(CC[6a]CH)(OH)	C(CC[6a]C[6]H)(NCCH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHHN)(H)	C[6](C[6]C[6]HH)2(CC[6a]CH)(OH){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(NCCH)(H)2	110.5053	1.563	6	110.5053	2.443	6	110.5053	2.443	6	110.4331	1.765	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:4:4:2:	4:4:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:N[6]-4:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CN[6]HH)(H)	C[6](C[6]C[6]HH)2(CC[6a]CH)(OH)	C(CC[6a]C[6]H)(N[6]C[6]2H)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2O)(CN[6]HH)(H)	C[6](C[6]C[6]HH)2(CC[6a]CH)(OH){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(N[6]C[6]2H)(H)2	110.2165	0.125	2	110.2165	0.016	2	110.2165	0.016	2	110.4331	1.765	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:4:4:2:	4:4:2:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:C-4:O-2:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCHO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]CH)(OH)	C(CC[6a]C[6]H)(CH3)(OH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCHO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]CH)(OH){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(CH3)(OH)(H)	114.3080	0.000	1	114.3080	0.000	1	114.3080	0.000	1	114.3080	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:1:	4:4:4:3:	4:4:1:1:	C[6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:O-3:	C-4:N-4:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHHN)(H)	C[6](C[6]C[6]HH)2(CC[6a]CH)(OMg2)	C(CC[6a]C[6]H)(NMgCC)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHHN)(H)	C[6](C[6]C[6]HH)2(CC[6a]CH)(OMg2){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(NMgCC)(H)2	114.5370	0.000	1	114.5370	0.000	1	114.5370	0.000	1	114.5370	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:2:	4:3:4:1:	4:1:1:1:	C[6a]-3:C[6]-4:C-4:O-2:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(OH)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6a]CO)(H)	C(CC[6a]C[6]O)(H)3	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(OH)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6a]CO)(H){1|C<4>,3|H<1>}	C(CC[6a]C[6]O)(H)3	116.6590	0.000	1	116.6590	0.000	1	116.6590	0.000	1	116.6590	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:2:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[6]-4:C-4:C-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(CN)	C[6](C[6]C[6]HH)2(CC[6a]CC)(H)	C(CC[6a]C[6]C)(CCHH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(CN)	C[6](C[6]C[6]HH)2(CC[6a]CC)(H){1|C<4>,4|H<1>}	C(CC[6a]C[6]C)(CCHH)(H)2	111.2610	0.000	1	111.2610	0.000	1	111.2610	0.000	1	110.9035	0.256	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:2:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[6]-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(OH)	C[6](C[6]C[6]HH)2(CC[6a]CO)(H)	C(CC[6a]C[6]O)(CN[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(OH)	C[6](C[6]C[6]HH)2(CC[6a]CO)(H){1|C<4>,4|H<1>}	C(CC[6a]C[6]O)(CN[6]HH)(H)2	110.5460	0.000	1	110.5460	0.000	1	110.5460	0.000	1	110.9035	0.256	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:3:	4:3:4:1:	4:1:1:1:	C[6a]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(CCH)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CC)(H)	C(CC[6a]C[6]C)(H)3	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(CCH)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CC)(H){1|C<4>,4|H<1>}	C(CC[6a]C[6]C)(H)3	110.7590	0.000	1	110.7590	0.000	1	110.7590	0.000	1	110.7590	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:3:	4:4:4:1:	4:1:1:1:	C[6a]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(CCH)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6a]CC)(H)	C(CC[6a]C[6]C)(H)3	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(CCH)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6a]CC)(H){1|C<4>,4|H<1>}	C(CC[6a]C[6]C)(H)3	112.5500	0.000	1	112.5500	0.000	1	112.5500	0.000	1	112.5500	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:4:	3:3:4:1:	4:1:1:1:	C[6a]-3:C[6]-4:C-4:C-4:	C[6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(CH3)	C[6](C[6]O[6]O)2(CC[6a]CC)(H)	C(CC[6a]C[6]C)(H)3	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(CH3)	C[6](C[6]O[6]O)2(CC[6a]CC)(H){1|C<4>}	C(CC[6a]C[6]C)(H)3	110.6590	0.000	1	110.6590	0.000	1	109.4558	1.975	17	109.4558	1.975	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:4:	3:3:4:1:	4:1:1:1:	C[6a]-3:C[6]-4:C-4:C-4:	C[6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C[6](C[6]O[6]O)2(CC[6a]CC)(H)	C(CC[6a]C[6]C)(H)3	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C[6](C[6]O[6]O)2(CC[6a]CC)(H){1|C<4>}	C(CC[6a]C[6]C)(H)3	109.3806	1.416	16	109.3806	2.004	16	109.4558	1.975	17	109.4558	1.975	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:4:	3:3:4:1:	4:4:1:1:	C[6a]-3:C[6]-4:C-4:C-4:	C[6]-3:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(CH3)	C[6](C[6]O[6]O)2(CC[6a]CC)(H)	C(CC[6a]C[6]C)(CH3)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(CH3)	C[6](C[6]O[6]O)2(CC[6a]CC)(H){1|C<4>}	C(CC[6a]C[6]C)(CH3)(H)2	107.2880	0.000	1	107.2880	0.000	1	107.2880	0.000	1	107.2880	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5a]-3:C[6]-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(CH3)2	C[6](C[6]C[3,6]HH)(C[6]C[6]O)(CC[5a]CC)(H)	C(CC[5a]C[6]C)(H)3	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(CH3)2	C[6](C[6]C[3,6]HH)(C[6]C[6]O)(CC[5a]CC)(H){1|H<1>,2|C<3>,2|C<4>}	C(CC[5a]C[6]C)(H)3	109.3555	2.060	2	109.3555	4.243	2	108.9148	1.479	14	108.9148	1.479	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5a]-3:C[6]-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5a]CC)(H)	C(CC[5a]C[6]C)(H)3	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5a]CC)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(CC[5a]C[6]C)(H)3	108.9907	0.612	4	108.8413	1.321	12	108.9148	1.479	14	108.9148	1.479	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5a]-3:C[6]-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5a]CC)(H)	C(CC[5a]C[6]C)(H)3	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5a]CC)(H){1|C<4>,1|O<1>,2|C<3>}	C(CC[5a]C[6]C)(H)3	108.8225	1.350	2	108.8413	1.321	12	108.9148	1.479	14	108.9148	1.479	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5a]-3:C[6]-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5a]CC)(H)	C(CC[5a]C[6]C)(H)3	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5a]CC)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[5a]C[6]C)(H)3	108.1055	0.112	2	108.8413	1.321	12	108.9148	1.479	14	108.9148	1.479	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5a]-3:C[6]-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5a]CC)(H)	C(CC[5a]C[6]C)(H)3	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5a]CC)(H){4|C<3>}	C(CC[5a]C[6]C)(H)3	109.0692	1.843	4	108.8413	1.321	12	108.9148	1.479	14	108.9148	1.479	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[6a]-3:C[6]-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CC[6a]CC)(H)	C(CC[6a]C[6]C)(H)3	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CC[6a]CC)(H){1|Zr<12>,3|C<4>,4|H<1>}	C(CC[6a]C[6]C)(H)3	110.2365	0.374	2	110.2365	0.140	2	110.4181	0.612	40	110.4181	0.612	40	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[6a]-3:C[6]-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6a]CC)(H)	C(CC[6a]C[6]C)(H)3	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6a]CC)(H){1|C<4>,4|H<1>}	C(CC[6a]C[6]C)(H)3	110.4277	0.800	38	110.4277	0.640	38	110.4181	0.612	40	110.4181	0.612	40	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:2:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:N-2:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(NC[6])(CH3)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(CC[6]HN)(H)3	C(C[6]C[6]2H)(NC[6])(CH3)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	C(CC[6]HN)(H)3	113.8730	0.117	2	113.8730	0.014	2	113.8730	0.014	2	113.8730	0.014	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:2:4:4:	3:4:4:1:	4:1:1:1:	C[6]-4:O-2:C-4:C-4:	N[6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(OC[6a])(CH3)2	C[6](N[6]C[6,6a]S)(C[6]O[6]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]N[6]H)(OC[6a])(CH3)2	C[6](N[6]C[6,6a]S)(C[6]O[6]HH)(CCCO)(H){2|C<3>}	C(CC[6]CO)(H)3	112.5855	4.659	2	112.5855	21.707	2	112.5855	21.707	2	112.5855	21.707	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	2:3:4:1:	4:3:1:1:	C[6]-4:C[6a]-3:C-4:H-1:	N[6]-2:C[6]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CHHN)(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CHHN)(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]CH)(H){2|C<4>}	C(CC[6a]C[6]H)(NOO)(H)2	109.6180	0.964	5	109.6180	0.930	5	109.6180	0.930	5	109.6180	0.930	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:2:4:1:	4:1:1:1:	C[6]-4:C-3:C-4:H-1:	C[6,6a]-3:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]O[6]H)(CC[6a]C[5])(CH3)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]O[6]H)(CC[6a]C[5])(CH3)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CCCH)(H){1|H<1>,4|C<3>}	C(CC[6]CH)(H)3	111.7860	0.000	1	111.7860	0.000	1	111.7860	0.000	1	111.3160	0.442	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:2:4:1:	4:1:1:1:	C[6]-4:C-3:C-4:H-1:	C[6]-3:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CN[5]O)(CH3)(H)	C[6](C[6]C[6]C)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CN[5]O)(CH3)(H)	C[6](C[6]C[6]C)(O[6]C[6])(CCCH)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]CH)(H)3	110.8460	0.000	1	110.8460	0.000	1	110.8460	0.000	1	111.3160	0.442	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:3:4:1:	3:4:1:1:	C[6]-4:B[5]-3:C-4:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C[5a]-3:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(B[5]O[5]2)(CC[5a]HH)(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(CB[5]CH)(H)	C(C[5a]C[5a]2)(CB[5]C[6]H)(H)2	C(C[6]C[6]N[6]H)(B[5]O[5]2)(CC[5a]HH)(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(CB[5]CH)(H){1|C<3>,2|H<1>}	C(C[5a]C[5a]2)(CB[5]C[6]H)(H)2	111.7550	0.000	1	111.7550	0.000	1	111.7550	0.000	1	112.2085	0.411	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:3:4:1:	3:4:1:1:	C[6]-4:B[5]-3:C-4:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(B[5]O[5]2)(CC[6a]HH)(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(CB[5]CH)(H)	C(C[6a]C[6a]2)(CB[5]C[6]H)(H)2	C(C[6]C[6]N[6]H)(B[5]O[5]2)(CC[6a]HH)(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(CB[5]CH)(H){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CB[5]C[6]H)(H)2	112.6620	0.000	1	112.6620	0.000	1	112.6620	0.000	1	112.2085	0.411	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:3:4:1:	4:3:1:1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6,6a]-3:N[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(COO)(H)2	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(CC[6a]CH)(H){1|H<1>,4|C<3>}	C(CC[6a]C[6]H)(COO)(H)2	110.0710	0.000	1	110.0710	0.000	1	111.1130	0.892	3	111.3541	0.886	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:3:4:1:	4:3:1:1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6,6a]-3:N[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CC[5a]O)(H)2	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CC[6a]CH)(H){1|C<4>,3|H<1>,4|C<3>}	C(CC[6a]C[6]H)(CC[5a]O)(H)2	111.3560	0.000	1	111.3560	0.000	1	111.1130	0.892	3	111.3541	0.886	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:3:4:1:	4:3:1:1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6,6a]-3:N[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CC[6a]CH)(H){1|C<4>,3|H<1>,4|C<3>}	C(CC[6a]C[6]H)(CC[6a]O)(H)2	111.9120	0.000	1	111.9120	0.000	1	111.1130	0.892	3	111.3541	0.886	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:3:4:1:	4:3:1:1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6]-3:C[6]-3:C-4:Cl-1:	C-4:N-3:H-1:H-1:	C(C[6]C[6]2Cl)(C[6a]C[6a]2)(CHHN)(H)	C[6](C[6]N[6]O)2(CC[6a]CH)(Cl)	C(CC[6a]C[6]H)(NOO)(H)2	C(C[6]C[6]2Cl)(C[6a]C[6a]2)(CHHN)(H)	C[6](C[6]N[6]O)2(CC[6a]CH)(Cl){3|C<3>}	C(CC[6a]C[6]H)(NOO)(H)2	111.0400	0.000	1	111.0400	0.000	1	111.0400	0.000	1	111.3541	0.886	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:3:4:1:	4:3:1:1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6]N[6]O)(N[6]C[6]C)(CC[6a]CH)(H){1|C<3>,1|C<4>,1|O<1>}	C(CC[6a]C[6]H)(CC[6a]O)(H)2	111.7000	1.205	3	111.7000	1.451	3	111.7000	1.451	3	111.3541	0.886	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6]-3:C[6]-3:C-4:Br-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2Br)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CC[6a]CH)(Br)	C(CC[6a]C[6]H)(CH3)(H)2	C(C[6]C[6]2Br)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CC[6a]CH)(Br){2|C<3>}	C(CC[6a]C[6]H)(CH3)(H)2	116.6730	0.000	1	116.6730	0.000	1	116.6730	0.000	1	116.6730	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:3:4:4:	4:1:1:1:	C[6]-4:N-3:C-4:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(NC[6a]C)(CH3)(H)	C[6](C[6]O[6]O)2(CC[6a]HH)(CCHN)	C(CC[6]HN)(H)3	C(C[6]C[6]2C)(NC[6a]C)(CH3)(H)	C[6](C[6]O[6]O)2(CC[6a]HH)(CCHN){1|C<4>}	C(CC[6]HN)(H)3	112.5290	0.000	1	112.5290	0.000	1	112.5290	0.000	1	112.5290	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:4:2:1:	4:3:1:1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6]-3:C-4:N[6]-2:H-1:	C-4:N-3:H-1:H-1:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CHHN)(H)	C[6](C[6]N[6]O)(CC[6a]CH)(N[6]C[6])(H)	C(CC[6a]C[6]H)(NOO)(H)2	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CHHN)(H)	C[6](C[6]N[6]O)(CC[6a]CH)(N[6]C[6])(H){1|C<4>,1|O<2>}	C(CC[6a]C[6]H)(NOO)(H)2	107.9340	0.000	1	107.9340	0.000	1	107.9340	0.000	1	108.0920	0.199	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:4:2:1:	4:3:1:1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6]-3:C-4:O[6]-2:H-1:	C-4:N-3:H-1:H-1:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CHHN)(H)	C[6](C[6]O[6]O)(CC[6a]CH)(O[6]C[6])(H)	C(CC[6a]C[6]H)(NOO)(H)2	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CHHN)(H)	C[6](C[6]O[6]O)(CC[6a]CH)(O[6]C[6])(H){1|O<2>,2|C<4>}	C(CC[6a]C[6]H)(NOO)(H)2	108.1710	0.601	2	108.1710	0.361	2	108.1710	0.361	2	108.0920	0.199	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:4:2:1:	4:4:3:1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6]-3:C-4:O[6]-2:H-1:	C-4:C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCCH)(H)	C[6](C[6]C[6]C)(CC[6a]CH)(O[6]O[6])(H)	C(CC[6a]C[6]H)(CH3)(CCN)(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCCH)(H)	C[6](C[6]C[6]C)(CC[6a]CH)(O[6]O[6])(H){1|C<4>,1|H<1>}	C(CC[6a]C[6]H)(CH3)(CCN)(H)	115.9660	0.000	1	115.9660	0.000	1	115.9660	0.000	1	115.9660	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:4:2:4:	4:3:1:1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6]-3:C-4:N[6]-2:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6]O[6]O)(CC[6a]CH)(N[6]C[6])(CH3)	C(CC[6a]C[6]H)(CCO)(H)2	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6]O[6]O)(CC[6a]CH)(N[6]C[6])(CH3){1|C<4>,1|O<2>}	C(CC[6a]C[6]H)(CCO)(H)2	112.2390	0.000	1	112.2390	0.000	1	112.7735	0.571	2	112.7735	0.571	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:4:2:4:	4:3:1:1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6]-3:C-4:N[6]-2:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6]O[6]O)(CC[6a]CH)(N[6]C[6])(CH3)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6]O[6]O)(CC[6a]CH)(N[6]C[6])(CH3){1|C<4>,1|O<2>}	C(CC[6a]C[6]H)(CC[6a]O)(H)2	113.3080	0.000	1	113.3080	0.000	1	112.7735	0.571	2	112.7735	0.571	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:4:4:1:	4:3:1:1:	C[6]-4:C[6a]-3:C-4:H-1:	C[5,6]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[5,6]C[5,6]N[5])(C[6]C[6]HH)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[5,6]C[5,6]N[5])(C[6]C[6]HH)(CC[6a]CH)(H){1|Se<2>,1|C<4>,1|N<2>,2|H<1>}	C(CC[6a]C[6]H)(CC[6a]O)(H)2	109.6140	0.765	2	109.6140	0.585	2	109.6140	0.585	2	109.9167	0.568	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:4:4:1:	4:3:1:1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(COO)(H)2	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(CC[6a]CH)(H){1|O<2>,2|H<1>,3|C<3>}	C(CC[6a]C[6]H)(COO)(H)2	110.5220	0.000	1	110.5220	0.000	1	110.5220	0.000	1	109.9167	0.568	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:4:4:1:	4:3:4:1:	C-4:C[6a]-3:C[6]-4:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:C[6a]-3:C[6]-4:H-1:	C(CC[6a]C[6]H)(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C(CC[6a]C[6]H)(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]CH)(H){2|C<3>,2|H<1>}	C(CC[6a]C[6]H)(C[6a]C[6a]2)(C[6]C[6]2H)(H)	115.1105	0.951	2	115.1105	0.905	2	115.1105	0.905	2	115.1105	0.905	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	3:4:4:2:	4:1:1:1:	C[6]-4:C[5a]-3:C-4:H-1:	C[6,6a]-3:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]O)(C[5a]N[5a]S[5a])(CH3)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[5a]CH)(OH)	C(CC[5a]C[6]H)(H)3	C(C[6]C[6,6a]C[6]O)(C[5a]N[5a]S[5a])(CH3)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[5a]CH)(OH){1|O<2>,2|C<3>,3|H<1>}	C(CC[5a]C[6]H)(H)3	114.2620	0.000	1	114.2620	0.000	1	114.2620	0.000	1	114.2620	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-3:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[6a]O)(CH3)(H)	C[6](C[6]C[6,6]CH)(O[6]C[6,6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CC[6a]O)(CH3)(H)	C[6](C[6]C[6,6]CH)(O[6]C[6,6])(CCCH)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]CH)(H)3	112.7460	0.000	1	112.7460	0.000	1	112.7460	0.000	1	112.7460	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	4:3:4:1:	3:4:2:1:	C[6]-4:C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C(C[6]C[6]2H)(C[6]C[6]2)(CC[6a]HO)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6]CO)(H)	C(C[6a]C[6a]2)(CC[6]2O)(OC)(H)	C(C[6]C[6]2H)(C[6]C[6]2)(CC[6a]HO)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6]CO)(H){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]2O)(OC)(H)	111.4220	0.000	1	111.4220	0.000	1	111.4220	0.000	1	111.4220	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-3:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CC[6a]O)(CH3)(H)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CC[6a]O)(CH3)(H)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(CCCH)(H){1|C<4>,1|H<1>,3|C<3>}	C(CC[6]CH)(H)3	115.6590	0.000	1	115.6590	0.000	1	115.6590	0.000	1	115.6590	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-3:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CN[5]O)(CCHH)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCCH)(H)	C(CC[6a]HH)(CC[6]CH)(H)2	C(C[6]C[6]2H)(CN[5]O)(CCHH)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCCH)(H){2|C<4>,2|H<1>}	C(CC[6a]HH)(CC[6]CH)(H)2	109.9930	0.000	1	109.9930	0.000	1	109.9930	0.000	1	109.9930	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6]-4:C-4:O[6]-2:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CH3)(H)	C[6](C[6]C[6]CH)(CC[6a]CH)(O[6]C[6])(H)	C(CC[6a]C[6]H)(H)3	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CH3)(H)	C[6](C[6]C[6]CH)(CC[6a]CH)(O[6]C[6])(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[6a]C[6]H)(H)3	114.1310	0.000	1	114.1310	0.000	1	114.1310	0.000	1	114.1310	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HO)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(H)3	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HO)(CC[6a]CH)(H){3|C<4>,3|H<1>}	C(CC[6a]C[6]H)(H)3	112.0070	0.000	1	112.0070	0.000	1	112.0070	0.000	1	114.5482	1.688	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:N-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(NCoC)(CH3)(H)	C[6](C[6]C[6]CoH)(C[6]C[6]HH)(CCHN)(H)	C(CC[6]HN)(H)3	C(C[6]C[6]2H)(NCoC)(CH3)(H)	C[6](C[6]C[6]CoH)(C[6]C[6]HH)(CCHN)(H){1|C<4>,4|H<1>}	C(CC[6]HN)(H)3	114.3480	0.000	1	114.3480	0.000	1	114.8777	0.878	6	114.5482	1.688	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:N-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(NCoC)(CH3)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(CC[6]HN)(H)3	C(C[6]C[6]2H)(NCoC)(CH3)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	C(CC[6]HN)(H)3	114.9836	1.006	5	114.9836	1.013	5	114.8777	0.878	6	114.5482	1.688	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:N[5]-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(N[5]C[5]2)(CH3)(H)	C[6](C[6]C[6]HH)2(CN[5]CH)(H)	C(CC[6]N[5]H)(H)3	C(C[6]C[6]2H)(N[5]C[5]2)(CH3)(H)	C[6](C[6]C[6]HH)2(CN[5]CH)(H){1|C<4>,4|H<1>}	C(CC[6]N[5]H)(H)3	115.1130	0.000	1	115.1130	0.000	1	115.1130	0.000	1	114.5482	1.688	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6]C[6]2H)(CC[5a]O)(CHHN)(H)	C[6](C[6]C[6]HH)2(CCCH)(H)	C(CC[6]CH)(NOO)(H)2	C(C[6]C[6]2H)(CC[5a]O)(CHHN)(H)	C[6](C[6]C[6]HH)2(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(NOO)(H)2	109.4390	0.000	1	109.4390	0.000	1	109.3105	0.033	2	110.8437	7.068	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6]C[6]2H)(CC[6a]O)(CHHN)(H)	C[6](C[6]C[6]HH)2(CCCH)(H)	C(CC[6]CH)(NOO)(H)2	C(C[6]C[6]2H)(CC[6a]O)(CHHN)(H)	C[6](C[6]C[6]HH)2(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(NOO)(H)2	109.1820	0.000	1	109.1820	0.000	1	109.3105	0.033	2	110.8437	7.068	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[6]-4:N-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(NC[6a]C)(CCHH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(CC[6]HN)(CCH)(H)2	C(C[6]C[6]2H)(NC[6a]C)(CCHH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	C(CC[6]HN)(CCH)(H)2	113.9100	0.000	1	113.9100	0.000	1	113.9100	0.000	1	110.8437	7.068	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6]-4:N[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CCCH)(H)2	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CC[6a]CH)(H){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(CCCH)(H)2	110.1600	0.000	1	110.1600	0.000	1	111.5930	1.902	3	111.5930	1.902	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C[6a]-3:C-4:H-1:	C[6]-4:N[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CCCH)(H)2	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(CC[6a]CH)(H){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(CCCH)(H)2	112.3095	0.851	2	112.3095	0.724	2	111.5930	1.902	3	111.5930	1.902	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	4:4:4:1:	4:4:3:1:	C[6]-4:N-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C(C[6]C[6]2H)(NC[6a]H)(CCHN)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(CC[6a]HH)(CC[6]HN)(NHO)(H)	C(C[6]C[6]2H)(NC[6a]H)(CCHN)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	C(CC[6a]HH)(CC[6]HN)(NHO)(H)	114.3890	0.000	1	114.3890	0.000	1	114.3890	0.000	1	114.3890	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	4:4:4:1:	4:4:4:1:	C[6]-4:B[5]-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]2H)(B[5]O[5]2)(CCCH)(H)	C[6](C[6]C[6]HH)2(CB[5]CH)(H)	C(CB[5]C[6]H)(CCCH)(CH3)(H)	C(C[6]C[6]2H)(B[5]O[5]2)(CCCH)(H)	C[6](C[6]C[6]HH)2(CB[5]CH)(H){1|C<4>,1|O<1>,2|H<1>}	C(CB[5]C[6]H)(CCCH)(CH3)(H)	113.5950	0.000	2	113.5950	0.000	2	113.5950	0.000	2	113.5950	0.000	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:1:	4:4:4:2:	4:3:1:1:	C[6]-4:N[5]-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2O)(N[5]C[5]2)(CCHH)(H)	C[6](C[6]C[6]HH)2(CN[5]CH)(OH)	C(CC[6]N[5]H)(CCH)(H)2	C(C[6]C[6]2O)(N[5]C[5]2)(CCHH)(H)	C[6](C[6]C[6]HH)2(CN[5]CH)(OH){1|C<4>,4|H<1>}	C(CC[6]N[5]H)(CCH)(H)2	112.9017	0.498	3	112.9017	0.248	3	112.9017	0.248	3	112.9017	0.248	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:2:	3:4:4:1:	4:3:1:1:	C[6]-4:C[6a]-3:C-4:C-2:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(CCHH)(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]CC)(H)	C(CC[6a]C[6]C)(CCH)(H)2	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(CCHH)(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]CC)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6a]C[6]C)(CCH)(H)2	112.6120	0.027	4	112.6120	0.001	4	112.6120	0.001	4	112.6120	0.001	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:2:	4:3:4:1:	4:1:1:1:	C[6]-4:C[6]-3:C-4:O-2:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)(OC)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6]CO)(H)	C(CC[6]2O)(H)3	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)(OC)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6]CO)(H){1|C<4>,3|H<1>}	C(CC[6]2O)(H)3	111.7740	0.000	1	111.7740	0.000	1	111.7740	0.000	1	111.7740	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:2:	4:4:2:1:	4:1:1:1:	C[6]-4:C[6a]-3:C-4:O-2:	C[3x6]-4:C-4:O[6]-2:H-1:	C-4:H-1:H-1:I-1:	C(C[6]C[3x6]O[6]H)(C[6a]C[6a]2)(CHHI)(OC)	C[6](C[3x6]C[4,6,6]C[3x6]C)(CC[6a]CO)(O[6]C[6])(H)	C(CC[6a]C[6]O)(H)2(I)	C(C[6]C[3x6]O[6]H)(C[6a]C[6a]2)(CHHI)(OC)	C[6](C[3x6]C[4,6,6]C[3x6]C)(CC[6a]CO)(O[6]C[6])(H){1|O<2>,2|H<1>,5|C<4>}	C(CC[6a]C[6]O)(H)2(I)	108.0260	0.000	1	108.0260	0.000	1	108.0260	0.000	1	110.5695	3.381	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:2:	4:4:2:1:	4:1:1:1:	C[6]-4:C[6a]-3:C-4:O-2:	C[6]-4:C-4:O[6]-2:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CH3)(OH)	C[6](C[6]C[6]HH)(CC[6a]CO)(O[6]C[6])(H)	C(CC[6a]C[6]O)(H)3	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CH3)(OH)	C[6](C[6]C[6]HH)(CC[6a]CO)(O[6]C[6])(H){1|C<4>,4|H<1>}	C(CC[6a]C[6]O)(H)3	111.8105	0.767	2	111.8105	0.589	2	111.4173	0.758	3	110.5695	3.381	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:2:	4:4:2:1:	4:1:1:1:	C[6]-4:C[6a]-3:C-4:O-2:	C[6]-4:C-4:O[6]-2:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CH3)(OH)	C[6](C[6]O[6]HH)(CC[6a]CO)(O[6]C[6])(H)	C(CC[6a]C[6]O)(H)3	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CH3)(OH)	C[6](C[6]O[6]HH)(CC[6a]CO)(O[6]C[6])(H){1|C<4>,2|H<1>}	C(CC[6a]C[6]O)(H)3	110.6310	0.000	1	110.6310	0.000	1	111.4173	0.758	3	110.5695	3.381	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:3:4:4:	3:4:4:1:	4:1:1:1:	C[6]-4:N-3:C-4:C-4:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(NC[6a]H)(CH3)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]CC)(CCCN)(H)	C(CC[6]CN)(H)3	C(C[6]C[6,6a]C[6]H)(NC[6a]H)(CH3)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]CC)(CCCN)(H){1|H<1>,1|N<3>,3|C<3>}	C(CC[6]CN)(H)3	112.0560	4.480	2	112.0560	20.072	2	112.0560	20.072	2	112.0560	20.072	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	C[6]-3:C-4:H-1:H-1:	C(C[6]O[6]2H)(CC[6]HH)(H)2	C[6](O[6]C[6])2(CCHH)(H)	C(C[6]C[6]N[6])(CC[6]HH)(H)2	C(C[6]O[6]2H)(CC[6]HH)(H)2	C[6](O[6]C[6])2(CCHH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]N[6])(CC[6]HH)(H)2	114.2530	0.071	2	114.2530	0.005	2	114.2530	0.005	2	114.2530	0.005	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]O[6]2H)(CH3)(H)2	C[6](O[6]C[6,6a])(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]O[6]2H)(CH3)(H)2	C[6](O[6]C[6,6a])(O[6]C[6])(CCHH)(H){1|O<1>,2|C<3>}	C(CC[6]HH)(H)3	114.1565	0.148	2	114.1565	0.022	2	113.2707	2.365	3	113.2707	2.365	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]O[6]2H)(CH3)(H)2	C[6](O[6]C[6])2(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]O[6]2H)(CH3)(H)2	C[6](O[6]C[6])2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(H)3	111.4990	0.000	1	111.4990	0.000	1	113.2707	2.365	3	113.2707	2.365	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]O[6]2H)(CCHH)(H)2	C[6](O[6]C[6,6])(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]O[6]2H)(CCHH)(H)2	C[6](O[6]C[6,6])(O[6]C[6])(CCHH)(H){2|C<4>,3|H<1>}	C(CC[6]HH)(CH3)(H)2	113.0917	0.875	3	113.0917	0.765	3	113.1132	0.762	13	113.3813	2.242	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]O[6]2H)(CCHH)(H)2	C[6](O[6]C[6,6a])(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]O[6]2H)(CCHH)(H)2	C[6](O[6]C[6,6a])(O[6]C[6])(CCHH)(H){1|O<1>,2|C<3>}	C(CC[6]HH)(CCHH)(H)2	112.5705	0.108	2	112.5705	0.012	2	113.1132	0.762	13	113.3813	2.242	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]O[6]2H)(CCHH)(H)2	C[6](O[6]C[6])2(CCHH)(H)	C(CC[5]CC)(CC[6]HH)(H)2	C(C[6]O[6]2H)(CCHH)(H)2	C[6](O[6]C[6])2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[5]CC)(CC[6]HH)(H)2	112.6540	1.167	2	112.6540	1.361	2	113.1132	0.762	13	113.3813	2.242	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]O[6]2H)(CCHH)(H)2	C[6](O[6]C[6])2(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]O[6]2H)(CCHH)(H)2	C[6](O[6]C[6])2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)(H)2	114.0387	0.906	3	113.5968	1.328	4	113.1132	0.762	13	113.3813	2.242	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]O[6]2H)(CCHH)(H)2	C[6](O[6]C[6])2(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]O[6]2H)(CCHH)(H)2	C[6](O[6]C[6])2(CCHH)(H){2|C<4>,3|H<1>}	C(CC[6]HH)(CCHH)(H)2	112.2710	0.000	1	113.5968	1.328	4	113.1132	0.762	13	113.3813	2.242	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]O[6]2H)(CCHH)(H)2	C[6](O[6]C[6])2(CCHH)(H)	C(CC[6a]HN)(CC[6]HH)(H)2	C(C[6]O[6]2H)(CCHH)(H)2	C[6](O[6]C[6])2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6a]HN)(CC[6]HH)(H)2	113.1800	0.550	2	113.1800	0.303	2	113.1132	0.762	13	113.3813	2.242	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	C-4:N-4:H-1:H-1:	C(C[6]O[6]2H)(CHHN)(H)2	C[6](O[6]C[6])2(CCHH)(H)	C(CC[6]HH)(NFeCC)(H)2	C(C[6]O[6]2H)(CHHN)(H)2	C[6](O[6]C[6])2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(NFeCC)(H)2	111.7697	1.809	3	111.7697	3.272	3	111.7697	3.272	3	113.3813	2.242	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	S[6]-2:S[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]S[6]2H)(CCHH)(H)2	C[6](S[6]C[6])2(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]S[6]2H)(CCHH)(H)2	C[6](S[6]C[6])2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)(H)2	115.3600	0.000	1	114.5700	2.504	7	114.5700	2.504	7	113.3813	2.242	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	S[6]-2:S[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]S[6]2H)(CCHH)(H)2	C[6](S[6]C[6])2(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]S[6]2H)(CCHH)(H)2	C[6](S[6]C[6])2(CCHH)(H){1|S<2>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	114.4383	1.691	6	114.5700	2.504	7	114.5700	2.504	7	113.3813	2.242	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:1:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	S[6]-2:S[6]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]S[6]2H)(CCHO)(H)2	C[6](S[6]C[6])2(CCHH)(H)	C(CC[6]HH)(CCHO)(OC)(H)	C(C[6]S[6]2H)(CCHO)(H)2	C[6](S[6]C[6])2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CCHO)(OC)(H)	116.2450	0.000	1	116.2450	0.000	1	116.2450	0.000	1	116.2450	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:4:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	C[6a]-3:C-4:H-1:H-1:	C(C[6]O[6]2C)(CC[6a]HH)(H)2	C[6](O[6]C[6])2(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]O[6]2C)(CC[6a]HH)(H)2	C[6](O[6]C[6])2(CCHH)(CH3){1|C<3>,2|O<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	113.9640	0.000	1	113.9640	0.000	1	113.9640	0.000	1	113.9640	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-2:N[6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]N[6]2C)(CCHH)(H)2	C[6](N[6]C[6,6a])(N[6]C[6])(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]N[6]2C)(CCHH)(H)2	C[6](N[6]C[6,6a])(N[6]C[6])(CCHH)2{1|O<1>,2|C<3>}	C(CC[6]HH)(CCHH)(H)2	116.5670	0.856	6	116.5670	0.732	6	116.5670	0.732	6	114.9445	1.038	68	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]O[6]2C)(CCHH)(H)2	C[6](O[6]C[5,6,6])(O[6]C[6,6])(CCHH)2	C(CC[6]HH)(CH3)(H)2	C(C[6]O[6]2C)(CCHH)(H)2	C[6](O[6]C[5,6,6])(O[6]C[6,6])(CCHH)2{2|H<1>,3|C<4>}	C(CC[6]HH)(CH3)(H)2	115.8720	0.451	2	115.8720	0.204	2	115.5490	0.219	4	114.9445	1.038	68	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]O[6]2C)(CCHH)(H)2	C[6](O[6]C[6])2(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]O[6]2C)(CCHH)(H)2	C[6](O[6]C[6])2(CCHH)2{1|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)(H)2	115.2260	0.188	2	115.2260	0.035	2	115.5490	0.219	4	114.9445	1.038	68	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[6]O[6]2C)(CC[6]HH)(H)2	C[6](O[6]C[6,6])(O[6]O[6])(CCHH)(CH3)	C(C[6]C[3x6]C[6]H)(CC[6]HH)(H)2	C(C[6]O[6]2C)(CC[6]HH)(H)2	C[6](O[6]C[6,6])(O[6]O[6])(CCHH)(CH3){1|C<4>,1|H<1>,1|N<3>}	C(C[6]C[3x6]C[6]H)(CC[6]HH)(H)2	114.3596	0.259	16	114.2477	0.157	30	114.2759	0.269	34	114.9445	1.038	68	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[6]O[6]2C)(CC[6]HH)(H)2	C[6](O[6]C[6,6])(O[6]O[6])(CCHH)(CH3)	C(C[6]C[3x6]C[6]H)(CC[6]HH)(H)2	C(C[6]O[6]2C)(CC[6]HH)(H)2	C[6](O[6]C[6,6])(O[6]O[6])(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[3x6]C[6]H)(CC[6]HH)(H)2	114.1199	0.489	14	114.2477	0.157	30	114.2759	0.269	34	114.9445	1.038	68	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[6]O[6]2C)(CC[6]HH)(H)2	C[6](O[6]C[6,6])(O[6]O[6])(CCHH)(CH3)	C(C[6]C[3x6]N[6]H)(CC[6]HH)(H)2	C(C[6]O[6]2C)(CC[6]HH)(H)2	C[6](O[6]C[6,6])(O[6]O[6])(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[3x6]N[6]H)(CC[6]HH)(H)2	115.0697	0.173	3	115.0697	0.030	3	114.2759	0.269	34	114.9445	1.038	68	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[6]O[6]2C)(CC[6]HH)(H)2	C[6](O[6]C[6])2(CCHH)(CH3)	C(C[6]C[6]N[6]H)(CC[6]HH)(H)2	C(C[6]O[6]2C)(CC[6]HH)(H)2	C[6](O[6]C[6])2(CCHH)(CH3){1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(CC[6]HH)(H)2	112.7420	0.000	1	112.7420	0.000	1	114.2759	0.269	34	114.9445	1.038	68	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	S[6]-2:S[6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]S[6]2C)(CCHH)(H)2	C[6](S[6]C[6])2(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]S[6]2C)(CCHH)(H)2	C[6](S[6]C[6])2(CCHH)2{1|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)(H)2	115.5568	0.933	18	115.5568	0.871	18	115.5563	0.781	20	114.9445	1.038	68	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	S[6]-2:S[6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]S[6]2C)(CCHH)(H)2	C[6](S[6]C[6])2(CCHH)2	C(CC[6]HH)2(H)2	C(C[6]S[6]2C)(CCHH)(H)2	C[6](S[6]C[6])2(CCHH)2{1|C<4>,4|H<1>}	C(CC[6]HH)2(H)2	115.5520	0.201	2	115.5520	0.040	2	115.5563	0.781	20	114.9445	1.038	68	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	S[6]-2:S[6]-2:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[6]S[6]2C)(CC[6]HH)(H)2	C[6](S[6]C[6])2(CCHH)2	C(C[6]S[6]2C)(CC[6]HH)(H)2	C(C[6]S[6]2C)(CC[6]HH)(H)2	C[6](S[6]C[6])2(CCHH)2{1|C<4>,4|H<1>}	C(C[6]S[6]2C)(CC[6]HH)(H)2	114.5295	0.555	4	114.5295	0.308	4	114.5295	0.308	4	114.9445	1.038	68	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:2:4:4:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	S[6]-2:S[6]-2:C-4:C-4:	C-4:C-4:O-2:H-1:	C(C[6]S[6]2C)(CCHO)(H)2	C[6](S[6]C[6])2(CC[5]HN)(CCHH)	C(CC[5]HO)(CC[6]HH)(OH)(H)	C(C[6]S[6]2C)(CCHO)(H)2	C[6](S[6]C[6])2(CC[5]HN)(CCHH){1|C<4>,4|H<1>}	C(CC[5]HO)(CC[6]HH)(OH)(H)	117.9240	0.000	1	117.9240	0.000	1	117.9240	0.000	1	117.9240	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-2:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCHH)(H){2|C<4>}	C(CC[6]HH)(H)3	112.1230	0.000	1	112.1230	0.000	1	112.1230	0.000	1	112.1230	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:3:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:N[6]-3:C-4:H-1:	C-4:S-2:H-1:H-1:	C(C[6]N[6]O[6]H)(CHHS)(H)2	C[6](O[6]C[6,6a])(N[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(SC)(H)2	C(C[6]N[6]O[6]H)(CHHS)(H)2	C[6](O[6]C[6,6a])(N[6]C[6]H)(CCHH)(H){1|H<1>,3|C<3>}	C(CC[6]HH)(SC)(H)2	111.7270	0.000	1	111.7270	0.000	1	111.7270	0.000	1	111.7270	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-2:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCHH)(H){2|C<4>}	C(CC[6]HH)(CCHH)(H)2	113.1100	0.000	1	113.1100	0.000	1	113.1100	0.000	1	113.1100	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:3:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:O-1:	N[6]-2:C[6]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6]H)(CCCH)(H)(O)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCHO)(H)	C(CC[6]HO)(CH3)2(H)	C(C[6]C[6]N[6]H)(CCCH)(H)(O)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCHO)(H){2|C<4>}	C(CC[6]HO)(CH3)2(H)	113.0647	2.491	3	113.0647	6.205	3	113.0647	6.205	3	113.0647	6.205	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:3:4:2:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:C[6]-3:C-4:O-2:	C[6]-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]O)(CC[6]HO)(H)2	C[6](O[6]C[5,6])(C[6]C[6]C)(CCHH)(OH)	C(C[6]C[6]2C)(CC[6]HH)(OC)(H)	C(C[6]C[6]O[6]O)(CC[6]HO)(H)2	C[6](O[6]C[5,6])(C[6]C[6]C)(CCHH)(OH){1|Cl<1>,1|H<1>,3|C<4>}	C(C[6]C[6]2C)(CC[6]HH)(OC)(H)	110.8510	0.000	1	110.8510	0.000	1	110.8510	0.000	1	110.8510	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:3:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:C[6]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](O[6]C[6,6a])(C[6]C[6]H)(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](O[6]C[6,6a])(C[6]C[6]H)(CCHH)(CH3){1|H<1>,2|C<3>}	C(CC[6]HH)(CCH)(H)2	116.4110	1.762	2	116.4110	3.105	2	116.4110	3.105	2	116.4110	3.105	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-2:C[6]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]C)(CCHH)(H)2	C[6](N[6]C[6,6])(C[6]O[6]O)(CCHH)(CH3)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]N[6]C)(CCHH)(H)2	C[6](N[6]C[6,6])(C[6]O[6]O)(CCHH)(CH3){2|C<4>}	C(CC[6]HH)(CH3)(H)2	114.7420	0.000	1	114.7420	0.000	1	114.7420	0.000	1	114.7420	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](O[6]C[6,6a])(C[6]C[6]HS)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](O[6]C[6,6a])(C[6]C[6]HS)(CCHH)(H){2|C<3>,2|H<1>}	C(CC[6]HH)(CH3)(H)2	115.9340	0.000	1	115.9340	0.000	1	115.9340	0.000	1	116.8167	2.478	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	S[6]-2:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]S[6]H)(CCHH)(H)2	C[6](S[6]C[6,6a])(C[6]N[6]CH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]S[6]H)(CCHH)(H)2	C[6](S[6]C[6,6a])(C[6]N[6]CH)(CCHH)(H){1|S<4>,2|C<3>}	C(CC[6]HH)(CCHH)(H)2	117.2580	1.946	2	117.2580	3.787	2	117.2580	3.787	2	116.8167	2.478	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]C)(CH3)(H)2	C[6](O[6]C[6,6a])(C[6]O[6]CO)(CCHH)(CH3)	C(CC[6]HH)(H)3	C(C[6]C[6]O[6]C)(CH3)(H)2	C[6](O[6]C[6,6a])(C[6]O[6]CO)(CCHH)(CH3){2|C<3>}	C(CC[6]HH)(H)3	115.1590	0.000	1	115.1590	0.000	1	115.1590	0.000	1	115.1590	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](O[6]C[6,6a])(C[6]C[6]HO)(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](O[6]C[6,6a])(C[6]C[6]HO)(CCHH)(CH3){2|C<3>,2|H<1>}	C(CC[6]HH)(CCH)(H)2	116.5960	0.000	1	116.5960	0.000	1	116.5960	0.000	1	116.5960	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:C[6]-4:C-4:C-4:	C[4]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CC[4]HH)(H)2	C[6](O[6]C[6,6a])(C[6]C[6]CH)(CCHH)(CH3)	C(C[4]C[4]2H)(CC[6]HH)(H)2	C(C[6]C[6]O[6]C)(CC[4]HH)(H)2	C[6](O[6]C[6,6a])(C[6]C[6]CH)(CCHH)(CH3){1|H<1>,3|C<3>}	C(C[4]C[4]2H)(CC[6]HH)(H)2	121.2333	0.882	3	120.3829	1.340	7	120.3829	1.340	7	120.3829	1.340	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	2:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	O[6]-2:C[6]-4:C-4:C-4:	C[4]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CC[4]HH)(H)2	C[6](O[6]C[6,6a])(C[6]C[6]CH)(CCHH)(CH3)	C(C[4]C[4]2H)(CC[6]HH)(H)2	C(C[6]C[6]O[6]C)(CC[4]HH)(H)2	C[6](O[6]C[6,6a])(C[6]C[6]CH)(CCHH)(CH3){2|C<3>,2|H<1>}	C(C[4]C[4]2H)(CC[6]HH)(H)2	119.7450	0.946	4	120.3829	1.340	7	120.3829	1.340	7	120.3829	1.340	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:2:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:O[6]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6]C)(O[6]C[6])(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6]C)(O[6]C[6])(CCHH)(H){1|C<3>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	111.5300	0.000	1	112.7225	2.844	2	112.7225	2.844	2	112.7225	2.844	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:2:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:O[6]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6]C)(O[6]C[6])(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6]C)(O[6]C[6])(CCHH)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	113.9150	0.000	1	112.7225	2.844	2	112.7225	2.844	2	112.7225	2.844	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:2:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-3:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]O[6]H)(CH3)(H)2	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6,6]O[6]H)(CH3)(H)2	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C(CC[6]HH)(H)3	113.9680	0.000	1	113.9680	0.000	1	111.6465	10.779	2	111.6465	10.779	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:2:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-3:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]O[6]H)(CH3)(H)2	C[6](C[6,6]N[6,6]C[6])(O[6]C[6,6])(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6,6]O[6]H)(CH3)(H)2	C[6](C[6,6]N[6,6]C[6])(O[6]C[6,6])(CCHH)(H){1|H<1>,4|C<3>}	C(CC[6]HH)(H)3	109.3250	0.000	1	109.3250	0.000	1	111.6465	10.779	2	111.6465	10.779	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:2:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:O[6]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6a]C[6])(O[6]C[5,6])(CCHH)(H)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6a]C[6])(O[6]C[5,6])(CCHH)(H){5|C<3>}	C(CC[6]HH)(COO)(H)2	113.0880	0.000	1	113.0880	0.000	1	113.0880	0.000	1	113.0880	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]O)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]O)(O[6]C[6])(CCHH)(H){1|C<3>,1|O<2>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	112.7360	0.000	1	112.7360	0.000	1	112.7360	0.000	1	112.7360	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:2:4:2:	4:4:1:1:	C[6]-4:C-4:F-1:F-1:	C[6,6a]-3:O[6]-2:C-4:O-2:	C-4:C-4:F-1:F-1:	C(C[6]C[6,6a]O[6]O)(CCFF)(F)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6a])(CCFF)(OH)	C(CC[6]FF)(CF3)(F)2	C(C[6]C[6,6a]O[6]O)(CCFF)(F)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6a])(CCFF)(OH){1|H<1>,4|C<3>}	C(CC[6]FF)(CF3)(F)2	117.7030	0.000	1	117.7030	0.000	1	117.7030	0.000	1	117.7030	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:2:4:3:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:O[6]-2:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]C)(CH3)(H)2	C[6](C[6]C[6,6a]O)(O[6]C[6])(CCHH)(COO)	C(CC[6]HH)(H)3	C(C[6]C[6]O[6]C)(CH3)(H)2	C[6](C[6]C[6,6a]O)(O[6]C[6])(CCHH)(COO){1|H<1>,3|C<3>}	C(CC[6]HH)(H)3	113.1980	0.000	1	113.1980	0.000	1	113.1980	0.000	1	113.1980	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:O[6]-2:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[6]C[6,6a]O[6]C)(CF3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CCHH)(CH3)	C(CC[6]HH)(F)3	C(C[6]C[6,6a]O[6]C)(CF3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CCHH)(CH3){1|H<1>,1|N<2>,3|C<3>}	C(CC[6]HH)(F)3	118.4770	0.000	1	118.4770	0.000	1	118.4770	0.000	1	115.7673	3.763	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:O[6]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]O[6]C)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6a])(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6,6a]O[6]C)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6a])(CCHH)2{1|H<1>,4|C<3>}	C(CC[6]HH)(H)3	115.3545	0.237	2	115.3545	0.056	2	115.3545	0.056	2	115.7673	3.763	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:O[6]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]C)(CH3)(H)2	C[6](C[6]N[5,6]O)(O[6]C[6])(CBrHH)(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6]O[6]C)(CH3)(H)2	C[6](C[6]N[5,6]O)(O[6]C[6])(CBrHH)(CCHH){1|O<1>,2|C<4>}	C(CC[6]HH)(H)3	113.8830	0.000	1	113.8830	0.000	1	113.8830	0.000	1	115.7673	3.763	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:2:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:O[6]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6a]O[6]C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CBrCH)(CCHH)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6a]O[6]C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CBrCH)(CCHH){1|H<1>,1|N<2>,3|C<3>}	C(CC[6]HH)(CCH)(H)2	116.1040	0.000	1	116.1040	0.000	1	116.1040	0.000	1	116.1040	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:2:4:4:	4:4:1:1:	C[6]-4:C-4:Br-1:H-1:	C[6,6a]-3:O[6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]O[6]C)(CCHH)(Br)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CBrCH)(CCHH)	C(CC[6]BrH)(CCHH)(H)2	C(C[6]C[6,6a]O[6]C)(CCHH)(Br)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CBrCH)(CCHH){1|H<1>,1|N<2>,3|C<3>}	C(CC[6]BrH)(CCHH)(H)2	117.9680	0.000	1	117.9680	0.000	1	117.9680	0.000	1	117.7274	1.070	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:O[6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]O[6]C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6a])(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6a]O[6]C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6a])(CCHH)2{1|N<2>,1|N<3>,3|C<3>}	C(CC[6]HH)(CCHH)(H)2	116.5715	0.152	2	116.5715	0.023	2	116.5715	0.023	2	117.7274	1.070	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:O[6]-2:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CC[6]HH)(H)2	C[6](C[6]C[6,6]H)(O[6]O[6])(CCHH)(CH3)	C(C[6]C[3x6]C[6]C)(CC[6]HH)(H)2	C(C[6]C[6]O[6]C)(CC[6]HH)(H)2	C[6](C[6]C[6,6]H)(O[6]O[6])(CCHH)(CH3){2|C<4>}	C(C[6]C[3x6]C[6]C)(CC[6]HH)(H)2	116.4960	0.000	2	116.4960	0.000	2	116.4960	0.000	2	117.7274	1.070	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:N[6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]N[6]2C)(CCHH)(H)2	C[6](N[6]C[6,6a]H)(N[6]C[6])(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]N[6]2C)(CCHH)(H)2	C[6](N[6]C[6,6a]H)(N[6]C[6])(CCHH)2{1|O<1>,2|C<3>}	C(CC[6]HH)(CCHH)(H)2	118.4830	0.546	6	118.4830	0.298	6	118.4830	0.298	6	117.7274	1.070	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:2:4:4:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:N[6]-2:C-4:C-4:	C-4:C-4:O-2:H-1:	C(C[6]C[6,6a]N[6]C)(CCHO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6])(CCHH)(CF3)	C(CC[6]HH)(CH3)(OC)(H)	C(C[6]C[6,6a]N[6]C)(CCHO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6])(CCHH)(CF3){1|H<1>,1|O<2>,2|C<3>,2|O<1>}	C(CC[6]HH)(CH3)(OC)(H)	116.5050	0.000	1	116.5050	0.000	1	116.5050	0.000	1	116.5050	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:2:4:	3:4:2:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:C[6]-3:O[6]-2:C-4:	C[6a]-3:C-4:S-2:H-1:	C(C[6]C[6]N[6]O[6])(CC[6a]HS)(H)2	C[6](N[6]C[6a]C[6])(C[6]C[6]2)(O[6]C[6])(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(SC[6a])(H)	C(C[6]C[6]N[6]O[6])(CC[6a]HS)(H)2	C[6](N[6]C[6a]C[6])(C[6]C[6]2)(O[6]C[6])(CCHH){1|C<2>,1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[6]HH)(SC[6a])(H)	117.8880	0.000	1	117.8880	0.000	1	117.8880	0.000	1	117.8880	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:2:4:	4:4:1:1:	C[6]-4:C-4:F-1:F-1:	C[6,6a]-3:C[6a]-3:O[6]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[6a]O[6])(CCHH)(F)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]C[6])(CCFF)	C(CC[6]FF)(CHHN)(H)2	C(C[6]C[6,6a]C[6a]O[6])(CCHH)(F)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]C[6])(CCFF){1|C<4>,1|N<2>,1|N<3>,3|H<1>,4|C<3>}	C(CC[6]FF)(CHHN)(H)2	115.9560	0.000	1	115.9560	0.000	1	115.9560	0.000	1	115.9560	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:3:4:	3:3:4:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:N[6]-3:C-4:	C[6a]-3:C[6a]-3:C-4:H-1:	C(C[6]C[6,6a]C[6a]N[6])(CC[6a]2H)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6]H)(CCHH)	C(C[6a]C[6a]2)2(CC[6]HH)(H)	C(C[6]C[6,6a]C[6a]N[6])(CC[6a]2H)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6]H)(CCHH){1|O<2>,2|O<1>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)2(CC[6]HH)(H)	117.1650	0.000	1	117.1650	0.000	1	117.1650	0.000	1	117.1650	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:N[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2N[6])(CH3)(H)2	C[6](C[6]N[6]O)2(N[6]C[6]2)(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6]2N[6])(CH3)(H)2	C[6](C[6]N[6]O)2(N[6]C[6]2)(CCHH){1|C<3>,2|C<4>,5|H<1>}	C(CC[6]HH)(H)3	112.0220	0.000	1	112.4973	0.155	4	112.4973	0.155	4	113.4708	0.974	20	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:N[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2N[6])(CH3)(H)2	C[6](C[6]N[6]O)2(N[6]C[6]2)(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6]2N[6])(CH3)(H)2	C[6](C[6]N[6]O)2(N[6]C[6]2)(CCHH){1|C<3>,2|C<4>,6|H<1>}	C(CC[6]HH)(H)3	112.6557	0.286	3	112.4973	0.155	4	112.4973	0.155	4	113.4708	0.974	20	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6a]C[6]2)(CH3)(H)2	C[6](C[6a]C[6a]2)(C[6]N[6]O)(C[6]N[6]S)(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6a]C[6]2)(CH3)(H)2	C[6](C[6a]C[6a]2)(C[6]N[6]O)(C[6]N[6]S)(CCHH){1|C<4>,3|C<3>,3|H<1>}	C(CC[6]HH)(H)3	114.1405	1.511	2	114.1405	2.283	2	113.7143	0.887	16	113.4708	0.974	20	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6a]C[6]2)(CH3)(H)2	C[6](C[6a]C[6a]2)(C[6]N[6]O)2(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6a]C[6]2)(CH3)(H)2	C[6](C[6a]C[6a]2)(C[6]N[6]O)2(CCHH){1|C<4>,3|C<3>,3|H<1>}	C(CC[6]HH)(H)3	114.3445	0.480	2	113.4129	0.518	12	113.7143	0.887	16	113.4708	0.974	20	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6a]C[6]2)(CH3)(H)2	C[6](C[6a]C[6a]2)(C[6]N[6]O)2(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6a]C[6]2)(CH3)(H)2	C[6](C[6a]C[6a]2)(C[6]N[6]O)2(CCHH){3|C<3>,4|H<1>}	C(CC[6]HH)(H)3	113.2266	0.613	10	113.4129	0.518	12	113.7143	0.887	16	113.4708	0.974	20	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6a]C[6]2)(CH3)(H)2	C[6](C[6a]C[6a]2)(C[6]N[6]S)2(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6a]C[6]2)(CH3)(H)2	C[6](C[6a]C[6a]2)(C[6]N[6]S)2(CCHH){1|C<4>,3|C<3>,3|H<1>}	C(CC[6]HH)(H)3	115.2540	0.000	1	115.2540	0.000	1	113.7143	0.887	16	113.4708	0.974	20	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6a]C[6]2)(CH3)(H)2	C[6](C[6a]C[6a]2)(C[6]O[6]O)(C[6]S[6]N)(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6a]C[6]2)(CH3)(H)2	C[6](C[6a]C[6a]2)(C[6]O[6]O)(C[6]S[6]N)(CCHH){2|H<1>,3|C<3>}	C(CC[6]HH)(H)3	114.9380	0.000	1	114.9380	0.000	1	113.7143	0.887	16	113.4708	0.974	20	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:3:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]2C[6a])(CCHH)(H)2	C[6](C[6,6a]C[6,6a,6a]C[5a,6a])(C[6,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]2)(CCHH)	C(CC[6]HH)2(H)2	C(C[6]C[6,6a]2C[6a])(CCHH)(H)2	C[6](C[6,6a]C[6,6a,6a]C[5a,6a])(C[6,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]2)(CCHH){1|C<4>,2|H<1>,8|C<3>}	C(CC[6]HH)2(H)2	114.6460	0.000	1	114.6460	0.000	1	114.6460	0.000	1	115.6520	1.497	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:3:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C[6a]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[6a]C[6])(CCHH)(H)2	C[6](C[6,6a]C[6,6a,6a]C[6,6a])(C[6]C[6,6a]O)(C[6a]C[6a]2)(CCHH)	C(CC[6]HH)2(H)2	C(C[6]C[6,6a]C[6a]C[6])(CCHH)(H)2	C[6](C[6,6a]C[6,6a,6a]C[6,6a])(C[6]C[6,6a]O)(C[6a]C[6a]2)(CCHH){1|C<4>,2|H<1>,6|C<3>}	C(CC[6]HH)2(H)2	117.0140	0.000	1	117.0140	0.000	1	117.0140	0.000	1	115.6520	1.497	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:3:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C[6a]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6a]C[6]N[6])(CCHH)(H)2	C[6](C[6]C[6a]N[6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(CCHH)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6a]C[6]N[6])(CCHH)(H)2	C[6](C[6]C[6a]N[6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(CCHH){2|H<1>,6|C<3>}	C(CC[6]HH)(CCHH)(H)2	115.2960	0.000	1	115.2960	0.000	1	115.2960	0.000	1	115.6520	1.497	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:3:4:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6]-3:C[6]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[6]C[6a]C[6]2)(CCCH)(H)2	C[6](C[6a]C[6a]N[6a])(C[6]C[6]H)2(CCHH)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6a]C[6]2)(CCCH)(H)2	C[6](C[6a]C[6a]N[6a])(C[6]C[6]H)2(CCHH){1|H<1>,1|N<3>,4|C<3>}	C(CC[6]HH)(CH3)2(H)	118.5270	0.000	1	118.5270	0.000	1	118.5270	0.000	1	118.5270	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:3:4:	4:4:4:2:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-3:C-4:	C-4:C-4:C-4:C-2:	C(C[6]C[6,6a]C[6a]C[6])(CC3)(H)2	C[6](C[6,6a]C[6,6a,6a]N[6a])(C[6a]C[6a]2)(C[6]N[6]O)(CCHH)	C(CC[6]HH)(CH3)2(CN)	C(C[6]C[6,6a]C[6a]C[6])(CC3)(H)2	C[6](C[6,6a]C[6,6a,6a]N[6a])(C[6a]C[6a]2)(C[6]N[6]O)(CCHH){1|C<4>,2|H<1>,5|C<3>}	C(CC[6]HH)(CH3)2(CN)	117.7610	0.000	1	117.7610	0.000	1	117.7610	0.000	1	117.7610	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:N[6]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[5a,6]N[6]H)(CC[6a]HH)(H)2	C[6](C[5a,6]N[5a,6]C[5a])(N[6]C[6,6a]C)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5a,6]N[6]H)(CC[6a]HH)(H)2	C[6](C[5a,6]N[5a,6]C[5a])(N[6]C[6,6a]C)(CCHH)(H){1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	114.7380	0.000	1	114.7380	0.000	1	114.7380	0.000	1	113.1278	1.936	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-3:C[6,6]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6,6]2H)(CC[6a]HH)(H)2	C[6](C[6,6]C[6,6]C[6])2(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]2H)(CC[6a]HH)(H)2	C[6](C[6,6]C[6,6]C[6])2(CCHH)(H){1|N<3>,2|O<1>,4|C<4>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	113.8400	0.000	1	113.8400	0.000	1	113.8400	0.000	1	113.1278	1.936	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C[6]-3:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[6]HH)(H)2	C[6](C[6]C[6]H)2(CCHH)(H)	C(C[6]C[6]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6]HH)(H)2	C[6](C[6]C[6]H)2(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6]2)(CC[6]HH)(H)2	110.9850	0.000	1	110.9850	0.000	1	110.9850	0.000	1	113.1278	1.936	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CC[6a]HH)(H)2	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]HH)(H)2	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	113.1710	0.000	1	113.0380	0.035	2	113.0380	0.035	2	113.1278	1.936	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CC[6a]HH)(H)2	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]HH)(H)2	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H){2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	112.9050	0.000	1	113.0380	0.035	2	113.0380	0.035	2	113.1278	1.936	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	3:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:N[6]-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C(C[6]C[6,6a]N[6]H)(CC[6a]HO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(OH)(H)	C(C[6]C[6,6a]N[6]H)(CC[6a]HO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(OH)(H)	113.4140	0.000	1	113.4140	0.000	1	113.4140	0.000	1	113.4140	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]2H)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6,6a]2H)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(H){1|C<4>,2|H<1>,4|C<3>}	C(CC[6]HH)(H)3	112.9831	0.689	10	112.9831	0.474	10	112.9831	0.474	10	113.3789	1.663	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CH3)(H)2	C[6](C[6,6a]C[5,6,6a]C[6a])(C[6]N[6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6,6a]C[6]H)(CH3)(H)2	C[6](C[6,6a]C[5,6,6a]C[6a])(C[6]N[6]O)(CCHH)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[6]HH)(H)3	112.1403	0.921	3	112.1403	0.848	3	112.1403	0.848	3	113.3789	1.663	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]N[6]H)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6,6a]N[6]H)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCHH)(H){3|C<3>,3|H<1>}	C(CC[6]HH)(H)3	112.8990	0.000	1	112.8990	0.000	1	112.8990	0.000	1	113.3789	1.663	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[5,6]C)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[5,6]C)(C[6]C[6]C)(CCHH)(H){1|C<3>,1|H<1>,1|O<2>}	C(CC[6]HH)(H)3	115.7270	0.590	2	115.7270	0.348	2	114.8330	1.388	4	113.3789	1.663	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]C)2(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]C)2(CCHH)(H){1|N<3>,2|H<1>}	C(CC[6]HH)(H)3	114.4960	0.000	1	114.4960	0.000	1	114.8330	1.388	4	113.3789	1.663	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CCHH)(H){1|C<4>,1|W<7>,2|H<1>}	C(CC[6]HH)(H)3	113.3820	0.000	1	113.3820	0.000	1	114.8330	1.388	4	113.3789	1.663	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](C[6]C[4,6]C[6a])(N[6]C[6]S)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](C[6]C[4,6]C[6a])(N[6]C[6]S)(CCHH)(H){1|C<4>,2|H<1>,3|C<3>}	C(CC[6]HH)(H)3	112.9300	0.000	1	112.9300	0.000	1	113.1265	0.077	2	113.3789	1.663	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](C[6]N[5,6]O)(N[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](C[6]N[5,6]O)(N[6]C[6]H)(CCHH)(H){1|O<1>,2|C<4>}	C(CC[6]HH)(H)3	113.3230	0.000	1	113.3230	0.000	1	113.1265	0.077	2	113.3789	1.663	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](N[6]N[5,6]C)(C[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](N[6]N[5,6]C)(C[6]C[6]H)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[6]HH)(H)3	116.2210	0.000	1	116.2210	0.000	1	116.2210	0.000	1	113.3789	1.663	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:N[6,6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6,6a]N[6,6]H)(CHHO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[6,6])(CCHH)(H)	C(CC[6]HH)(OC)(H)2	C(C[6]C[6,6a]N[6,6]H)(CHHO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[6,6])(CCHH)(H){1|N<3>,3|H<1>,4|C<3>}	C(CC[6]HH)(OC)(H)2	112.4557	0.395	4	112.4557	0.156	4	112.4557	0.156	4	112.5108	0.315	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]N[6]H)(CHHO)(H)2	C[6](C[6]C[6]H)(N[6]N[6]H)(CCHH)(H)	C(CC[6]HH)(OH)(H)2	C(C[6]C[6]N[6]H)(CHHO)(H)2	C[6](C[6]C[6]H)(N[6]N[6]H)(CCHH)(H){1|C<3>,2|C<4>}	C(CC[6]HH)(OH)(H)2	111.8890	0.000	1	111.8890	0.000	1	111.8890	0.000	1	112.5108	0.315	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:S-2:H-1:H-1:	C(C[6]C[6]N[6]H)(CHHS)(H)2	C[6](C[6]O[6]O)(N[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(SC)(H)2	C(C[6]C[6]N[6]H)(CHHS)(H)2	C[6](C[6]O[6]O)(N[6]C[6]H)(CCHH)(H){1|C<3>,2|C<4>}	C(CC[6]HH)(SC)(H)2	113.3530	0.000	1	113.3530	0.000	1	113.3530	0.000	1	112.5108	0.315	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:N[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[5a,6]N[6]H)(CCHH)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(COO)(H)2	C(C[6]C[5a,6]N[6]H)(CCHH)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(CCHH)(H){1|H<1>,2|C<4>,3|C<3>}	C(CC[6]HH)(COO)(H)2	111.2420	0.000	1	111.2420	0.000	1	111.4400	6.091	3	112.3127	6.868	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:N[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[5a,6]N[6]H)(CCHH)(H)2	C[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[5a,6]N[6]H)(CCHH)(H)2	C[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(CCHH)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[6]HH)(CCO)(H)2	114.0010	0.000	1	114.0010	0.000	1	111.4400	6.091	3	112.3127	6.868	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:N[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[5a,6]N[6]H)(CCHH)(H)2	C[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CNO)(H)2	C(C[6]C[5a,6]N[6]H)(CCHH)(H)2	C[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(CCHH)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[6]HH)(CNO)(H)2	109.0770	0.000	1	109.0770	0.000	1	111.4400	6.091	3	112.3127	6.868	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6])(CCHH)(H)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6])(CCHH)(H){1|C<4>,1|H<1>,4|C<3>}	C(CC[6]HH)(CCO)(H)2	115.4270	0.000	2	115.4270	0.000	2	115.4270	0.000	2	112.3127	6.868	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:N[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6a]N[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6,6a]N[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]HH)(CCO)(H)2	111.1510	0.000	1	111.1510	0.000	1	110.5075	0.828	2	112.3127	6.868	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:N[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6a]N[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CNO)(H)2	C(C[6]C[6,6a]N[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]HH)(CNO)(H)2	109.8640	0.000	1	109.8640	0.000	1	110.5075	0.828	2	112.3127	6.868	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:3:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[6]C[6]2H)(CCHO)(H)2	C[6](C[6]C[6]C)2(CCHH)(H)	C(CC[6]HH)(CCO)(OC)(H)	C(C[6]C[6]2H)(CCHO)(H)2	C[6](C[6]C[6]C)2(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[6]HH)(CCO)(OC)(H)	115.7165	0.442	2	115.7165	0.195	2	115.7165	0.195	2	115.7165	0.195	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:3:3:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C(C[6]C[6,6a]2H)(CCCH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(H)	C(CC[6]HH)(COO)2(H)	C(C[6]C[6,6a]2H)(CCCH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C(CC[6]HH)(COO)2(H)	115.3580	0.000	1	115.3580	0.000	1	115.3580	0.000	1	115.3580	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:3:4:1:	C[6]-4:C-4:H-1:H-1:	N[5a,6]-3:C[6]-3:C-4:H-1:	C-4:N-3:C-4:H-1:	C(C[6]N[5a,6]C[6]H)(CCHN)(H)2	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(NC[6]S)(CH3)(H)	C(C[6]N[5a,6]C[6]H)(CCHN)(H)2	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCHH)(H){1|Cl<1>,1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(CC[6]HH)(NC[6]S)(CH3)(H)	118.1700	0.000	1	118.1700	0.000	1	118.1700	0.000	1	118.1700	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5a,6]C[6]H)(CCHH)(H)2	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5a,6]C[6]H)(CCHH)(H)2	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCHH)(H){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	C(CC[6]HH)(CCHH)(H)2	114.9980	0.000	1	114.9980	0.000	1	114.9980	0.000	1	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5a,6]N[6]H)(CCHH)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5a,6]N[6]H)(CCHH)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(CCHH)(H){2|C<3>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	112.1420	0.000	1	112.1420	0.000	1	112.1420	0.000	1	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-3:C[6,6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]2H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6])2(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6,6]2H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6])2(CCHH)(H){1|N<3>,2|O<1>,4|C<4>}	C(CC[6]HH)(CH3)(H)2	115.2025	0.173	2	115.2025	0.030	2	115.2025	0.030	2	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]2H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6a]2H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(H){1|C<4>,2|H<1>,4|C<3>}	C(CC[6]HH)(CCHH)(H)2	113.1972	0.820	4	113.1972	0.672	4	113.1972	0.672	4	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(CCHH)(H){1|C<4>,3|C<3>}	C(CC[6]HH)(CH3)(H)2	115.1100	0.000	1	115.1100	0.000	1	114.9420	0.056	2	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]N[6]O)(CCHH)(H)	C(CC[6]HH)(CClHH)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]N[6]O)(CCHH)(H){1|N<3>,4|C<3>}	C(CC[6]HH)(CClHH)(H)2	114.7740	0.000	1	114.7740	0.000	1	114.9420	0.056	2	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]N[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6a]N[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCHH)(H){2|H<1>,3|C<3>}	C(CC[6]HH)(CCHH)(H)2	114.9200	0.000	1	114.9200	0.000	1	114.9200	0.000	1	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:Cl-1:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[6]2Cl)(CC[5]HH)(H)2	C[6](C[6]C[6]O)(C[6]O[6]O)(CCHH)(Cl)	C(C[5]C[5]O[5]C)(CC[6]HH)(H)2	C(C[6]C[6]2Cl)(CC[5]HH)(H)2	C[6](C[6]C[6]O)(C[6]O[6]O)(CCHH)(Cl){1|H<1>,2|C<4>}	C(C[5]C[5]O[5]C)(CC[6]HH)(H)2	118.0360	0.000	1	118.0360	0.000	1	118.0360	0.000	1	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]C)2(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]C)2(CCHH)(H){1|C<4>,1|N<3>,1|O<2>}	C(CC[6]HH)(CH3)(H)2	114.6120	0.000	1	114.6120	0.000	1	114.6120	0.000	1	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[6]HH)(H)2	C[6](C[6]C[5]C[6])(C[6]C[6]H)(CCHH)(H)	C(C[6]C[6]2H)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6]HH)(H)2	C[6](C[6]C[5]C[6])(C[6]C[6]H)(CCHH)(H){1|C<3>,1|N<3>,2|H<1>,2|N<2>}	C(C[6]C[6]2H)(CC[6]HH)(H)2	110.6900	0.000	1	110.6900	0.000	1	111.1670	0.455	2	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[6]HH)(H)2	C[6](C[6]C[5a]C[6])(C[6]C[6]H)(CCHH)(H)	C(C[6]C[6]2H)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6]HH)(H)2	C[6](C[6]C[5a]C[6])(C[6]C[6]H)(CCHH)(H){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	C(C[6]C[6]2H)(CC[6]HH)(H)2	111.6440	0.000	1	111.6440	0.000	1	111.1670	0.455	2	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]C)(N[6]C[6]S)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]C)(N[6]C[6]S)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(CC[6]HH)(CH3)(H)2	114.3860	0.000	1	114.3860	0.000	1	115.4499	0.703	9	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]H)(N[6]C[6]S)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]H)(N[6]C[6]S)(CCHH)(H){1|C<3>,1|H<1>,2|C<4>}	C(CC[6]HH)(CCHH)(H)2	115.2740	0.018	2	115.2740	0.000	2	115.4499	0.703	9	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]N[6]O)(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]N[6]O)(N[6]C[6]C)(CCHH)(H){1|O<1>,2|C<4>}	C(CC[6]HH)(CCHH)(H)2	116.3360	0.000	1	116.3360	0.000	1	115.4499	0.703	9	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]N[6]O)(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]N[6]O)(N[6]C[6]C)(CCHH)(H){1|H<1>,2|C<3>}	C(CC[6]HH)(CH3)(H)2	113.9260	0.000	1	113.9260	0.000	1	115.4499	0.703	9	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[6]HH)(CCHH)(H)2	115.9632	0.297	4	115.9632	0.088	4	115.4499	0.703	9	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CC[5]HH)(H)2	C[6](C[6]N[6]O)(N[6]C[6]C)(CCHH)(H)	C(C[5]O[5]2C)(CC[6]HH)(H)2	C(C[6]C[6]N[6]H)(CC[5]HH)(H)2	C[6](C[6]N[6]O)(N[6]C[6]C)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>}	C(C[5]O[5]2C)(CC[6]HH)(H)2	112.9715	0.419	2	112.9715	0.176	2	112.9715	0.176	2	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CC[6]HH)(H)2	C[6](C[6]C[6]C)(N[6]C[6]C)(CCHH)(H)	C(C[6]O[6]2C)(CC[6]HH)(H)2	C(C[6]C[6]N[6]H)(CC[6]HH)(H)2	C[6](C[6]C[6]C)(N[6]C[6]C)(CCHH)(H){2|C<4>,3|H<1>}	C(C[6]O[6]2C)(CC[6]HH)(H)2	112.8330	0.000	1	112.8330	0.000	1	112.8330	0.000	1	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[5,6]-3:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]N[5,6]C[6]H)(CCHH)(H)2	C[6](N[5,6]C[5,6,6a]Si[5])(C[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]N[5,6]C[6]H)(CCHH)(H)2	C[6](N[5,6]C[5,6,6a]Si[5])(C[6]C[6]H)(CCHH)(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C(CC[6]HH)(CCHH)(H)2	117.0050	0.000	1	117.0050	0.000	1	117.0050	0.000	1	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[5a,6]-3:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]N[5a,6]C[6]H)(CCHH)(H)2	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]N[5a,6]C[6]H)(CCHH)(H)2	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(CC[6]HH)(CCHH)(H)2	117.2610	3.312	2	117.2610	10.970	2	117.2610	10.970	2	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCHH)(H){1|H<1>,2|C<4>}	C(CC[6]HH)(CCHH)(H)2	112.1590	0.000	1	112.1590	0.000	1	114.9430	15.501	2	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](N[6]C[6a]O[6])(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](N[6]C[6a]O[6])(C[6]C[6]C)(CCHH)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[6]HH)(CH3)(H)2	117.7270	0.000	1	117.7270	0.000	1	114.9430	15.501	2	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]N[6]2H)(CCHH)(H)2	C[6](N[6]C[6,6]C[6a])(N[6]C[6a]C[6])(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]N[6]2H)(CCHH)(H)2	C[6](N[6]C[6,6]C[6a])(N[6]C[6a]C[6])(CCHH)(H){1|C<4>,2|H<1>,5|C<3>}	C(CC[6]HH)(CCHH)(H)2	113.1900	0.000	1	113.1900	0.000	1	113.1900	0.000	1	114.6227	3.826	33	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]N[6]H)(CCHO)(H)2	C[6](C[6]C[6]H)(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCHH)(OC)(H)	C(C[6]C[6]N[6]H)(CCHO)(H)2	C[6](C[6]C[6]H)(N[6]C[6]C)(CCHH)(H){2|C<4>,2|H<1>}	C(CC[6]HH)(CCHH)(OC)(H)	113.0140	0.000	1	113.0140	0.000	1	113.0140	0.000	1	113.7353	0.481	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:C[6]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]N[6]H)(CCHO)(H)2	C[6](N[6]C[6a]C[6])(C[6]N[6]O)(CCHH)(H)	C(CC[6a]HH)(CC[6]HH)(OH)(H)	C(C[6]C[6]N[6]H)(CCHO)(H)2	C[6](N[6]C[6a]C[6])(C[6]N[6]O)(CCHH)(H){1|N<2>,2|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6]HH)(OH)(H)	114.3970	0.000	1	114.0960	0.181	2	114.0960	0.181	2	113.7353	0.481	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:C[6]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]N[6]H)(CCHO)(H)2	C[6](N[6]C[6a]C[6])(C[6]N[6]O)(CCHH)(H)	C(CC[6a]HH)(CC[6]HH)(OH)(H)	C(C[6]C[6]N[6]H)(CCHO)(H)2	C[6](N[6]C[6a]C[6])(C[6]N[6]O)(CCHH)(H){1|O<1>,2|C<3>,2|C<4>}	C(CC[6a]HH)(CC[6]HH)(OH)(H)	113.7950	0.000	1	114.0960	0.181	2	114.0960	0.181	2	113.7353	0.481	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:3:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C(C[6]C[6]N[6]H)(CCHN)(H)2	C[6](C[6]C[6]H)(N[6]O[6]C)(CCHH)(H)	C(CC[6a]HH)(CC[6]HH)(NC[6]S)(H)	C(C[6]C[6]N[6]H)(CCHN)(H)2	C[6](C[6]C[6]H)(N[6]O[6]C)(CCHH)(H){1|Br<1>,1|C<4>}	C(CC[6a]HH)(CC[6]HH)(NC[6]S)(H)	117.7450	0.000	1	117.7450	0.000	1	117.7450	0.000	1	117.7450	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:3:2:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:H-1:	C-4:C-4:N-3:C-2:	C(C[6]C[6,6a]2H)(CCCN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(H)	C(CC[6]HH)2(NHH)(CN)	C(C[6]C[6,6a]2H)(CCCN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(H){1|C<4>,2|H<1>,4|C<3>}	C(CC[6]HH)2(NHH)(CN)	116.4935	0.349	2	116.4935	0.122	2	116.4935	0.122	2	116.4935	0.122	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCHH)(H){2|C<4>,2|H<1>}	C(CC[6]HH)(CH3)2(H)	115.1907	0.942	4	115.3688	0.825	5	115.2390	1.307	9	115.2390	1.307	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCHH)(H){2|C<4>,3|H<1>}	C(CC[6]HH)(CH3)2(H)	116.0810	0.000	1	115.3688	0.825	5	115.2390	1.307	9	115.2390	1.307	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]N[6]O)(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]N[6]O)(N[6]C[6]C)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[6]HH)(CH3)2(H)	116.1640	0.000	1	116.1640	0.000	1	115.2390	1.307	9	115.2390	1.307	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H){1|C<3>,1|H<1>,1|O<1>}	C(CC[6]HH)(CH3)2(H)	115.6620	0.058	2	115.6620	0.003	2	115.2390	1.307	9	115.2390	1.307	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]O[6]O)(N[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]O[6]O)(N[6]C[6]H)(CCHH)(H){1|C<4>,2|H<1>}	C(CC[6]HH)(CH3)2(H)	112.8190	0.000	1	112.8190	0.000	1	115.2390	1.307	9	115.2390	1.307	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:4:2:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:N[6,6]-3:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[6]C[5a,6]N[6,6]H)(CCCO)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6,6]C[6])(CCHH)(H)	C(CC[6]HH)(CH3)2(OO)	C(C[6]C[5a,6]N[6,6]H)(CCCO)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6,6]C[6])(CCHH)(H){1|O<1>,1|O<2>,3|C<3>,3|C<4>}	C(CC[6]HH)(CH3)2(OO)	118.4100	0.000	1	118.4100	0.000	1	118.4100	0.000	1	118.4100	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:1:	4:4:4:3:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:N[6]-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C(C[6]C[5a,6]N[6]H)(CC3)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCHH)2(COO)	C(C[6]C[5a,6]N[6]H)(CC3)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]HH)(CCHH)2(COO)	113.9460	0.000	1	113.9460	0.000	1	113.9460	0.000	1	113.9460	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:2:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]O)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(CCHH)(OC)	C(CC[6]HH)(H)3	C(C[6]C[6,6a]C[6]O)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(CCHH)(OC){1|C<4>,1|H<1>,2|C<3>}	C(CC[6]HH)(H)3	115.3500	0.000	1	115.3500	0.000	1	113.9647	1.095	4	113.8827	0.704	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:2:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]O)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(CCHH)(OH)	C(CC[6]HH)(H)3	C(C[6]C[6,6a]C[6]O)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(CCHH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6]HH)(H)3	113.5030	0.603	3	113.5030	0.363	3	113.9647	1.095	4	113.8827	0.704	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:2:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:N-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2N)(CH3)(H)2	C[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)(NS)	C(CC[6]HH)(H)3	C(C[6]C[6]2N)(CH3)(H)2	C[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)(NS){1|C<3>,2|H<1>}	C(CC[6]HH)(H)3	113.4410	0.000	1	113.4410	0.000	1	113.4410	0.000	1	113.8827	0.704	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:2:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CH3)(H)2	C[6](C[6]C[6,6a]O)(C[6]N[6]O)(CCHH)(OH)	C(CC[6]HH)(H)3	C(C[6]C[6]2O)(CH3)(H)2	C[6](C[6]C[6,6a]O)(C[6]N[6]O)(CCHH)(OH){1|H<1>,2|C<3>}	C(CC[6]HH)(H)3	113.9960	0.000	1	113.9960	0.000	1	113.9960	0.000	1	113.8827	0.704	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:2:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:O-2:	C-4:O-2:H-1:H-1:	C(C[6]C[6,6a]C[6]O)(CHHO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCHH)(OC)	C(CC[6]HH)(OC)(H)2	C(C[6]C[6,6a]C[6]O)(CHHO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCHH)(OC){1|H<1>,4|C<3>}	C(CC[6]HH)(OC)(H)2	114.2230	0.000	1	114.2230	0.000	1	114.2230	0.000	1	114.2230	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:2:	4:3:3:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:O-2:	C-4:C-3:N-3:H-1:	C(C[6]C[6]2O)(CCHN)(H)2	C[6](C[6]C[6]H)2(CCHH)(OO)	C(CC[6]HH)(COO)(NCH)(H)	C(C[6]C[6]2O)(CCHN)(H)2	C[6](C[6]C[6]H)2(CCHH)(OO){1|C<3>,2|H<1>}	C(CC[6]HH)(COO)(NCH)(H)	114.5060	0.000	1	114.5060	0.000	1	114.5060	0.000	1	114.5060	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]2O)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(OH)	C(CC[6]HH)(CHHN)(H)2	C(C[6]C[6,6a]2O)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(OH){1|C<4>,2|H<1>,4|C<3>}	C(CC[6]HH)(CHHN)(H)2	115.7590	0.759	2	115.7590	0.577	2	115.7590	0.577	2	115.1848	0.806	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[6]O)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCHH)(OC)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6a]C[6]O)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCHH)(OC){1|H<1>,4|C<3>}	C(CC[6]HH)(CCHH)(H)2	115.1220	0.000	1	115.1220	0.000	1	115.1220	0.000	1	115.1848	0.806	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2O)(CCHH)(H)2	C[6](C[6]N[6]O)2(CCHH)(OH)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]2O)(CCHH)(H)2	C[6](C[6]N[6]O)2(CCHH)(OH){1|C<3>,2|H<1>}	C(CC[6]HH)(CH3)(H)2	114.0990	0.000	1	114.0990	0.000	1	114.0990	0.000	1	115.1848	0.806	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:3:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2N)(CH3)(H)2	C[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)(NHS)	C(CC[6]HH)(H)3	C(C[6]C[6]2N)(CH3)(H)2	C[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)(NHS){1|C<3>,1|H<1>}	C(CC[6]HH)(H)3	112.6330	0.000	1	113.3470	1.020	2	113.3470	1.020	2	113.3470	1.020	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:3:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2N)(CH3)(H)2	C[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)(NHS)	C(CC[6]HH)(H)3	C(C[6]C[6]2N)(CH3)(H)2	C[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)(NHS){1|C<3>,2|H<1>}	C(CC[6]HH)(H)3	114.0610	0.000	1	113.3470	1.020	2	113.3470	1.020	2	113.3470	1.020	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:3:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:N[6]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[6]C[5a,6]N[6]C)(CCHH)(H)2	C[6](C[5a,6]C[5a,6,6a]C[5a])(N[6]C[6]H)(CCHH)(CNO)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[5a,6]N[6]C)(CCHH)(H)2	C[6](C[5a,6]C[5a,6,6a]C[5a])(N[6]C[6]H)(CCHH)(CNO){1|N<3>,2|C<3>,3|H<1>}	C(CC[6]HH)(CH3)(H)2	118.9410	0.000	1	118.9410	0.000	1	118.9410	0.000	1	114.8083	13.010	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:3:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]2C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(COO)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6,6a]2C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(COO){1|C<4>,2|H<1>,4|C<3>}	C(CC[6]HH)(CH3)(H)2	113.1900	0.000	1	113.1900	0.000	1	113.1900	0.000	1	114.8083	13.010	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:3:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:N-3:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]2N)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(NOO)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6a]2N)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(NOO){2|H<1>,5|C<3>}	C(CC[6]HH)(CCHH)(H)2	112.2940	0.000	1	112.2940	0.000	1	112.2940	0.000	1	114.8083	13.010	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	N[6]-3:C-4:H-1:H-1:	C(C[6]C[6]2C)(CN[6]HH)(H)2	C[6](C[6]O[6]O)2(CC[6a]HH)(CCHH)	C(N[6]C[6]2)(CC[6]HH)(H)2	C(C[6]C[6]2C)(CN[6]HH)(H)2	C[6](C[6]O[6]O)2(CC[6a]HH)(CCHH){1|C<4>}	C(N[6]C[6]2)(CC[6]HH)(H)2	114.9080	0.000	1	114.9080	0.000	1	114.9080	0.000	1	114.9080	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	3:4:4:4:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C[6a]-3:C-4:C-4:C-4:	C(C[6]C[6]2C)(CC[6a]CC)(H)2	C[6](C[6]C[6]H)2(CCHH)(CC3)	C(C[6a]C[6a]2)(CC[6]HH)(CH3)2	C(C[6]C[6]2C)(CC[6a]CC)(H)2	C[6](C[6]C[6]H)2(CCHH)(CC3){1|C<3>,2|C<4>}	C(C[6a]C[6a]2)(CC[6]HH)(CH3)2	121.1470	0.000	1	121.1470	0.000	1	121.1470	0.000	1	121.1470	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:N[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[5a,6]N[6]C)(CH3)(H)2	C[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6]H)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[5a,6]N[6]C)(CH3)(H)2	C[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6]H)(CCHH)2{1|C<4>,1|O<1>,2|N<2>}	C(CC[6]HH)(H)3	114.3900	0.749	8	114.3900	0.562	8	114.3900	0.562	8	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[6]C[6,6a]C[6]C)(CF3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]O)(CCHH)(CH3)	C(CC[6]HH)(F)3	C(C[6]C[6,6a]C[6]C)(CF3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]O)(CCHH)(CH3){1|H<1>,4|C<3>}	C(CC[6]HH)(F)3	115.4180	0.604	2	115.4180	0.365	2	116.4590	3.433	3	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[6]C[6,6a]C[6]C)(CF3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCHH)(CH3)	C(CC[6]HH)(F)3	C(C[6]C[6,6a]C[6]C)(CF3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCHH)(CH3){2|H<1>,3|C<3>}	C(CC[6]HH)(F)3	118.5410	0.000	1	118.5410	0.000	1	116.4590	3.433	3	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:C-4:	C-4:F-1:F-1:H-1:	C(C[6]C[6,6a]C[6]C)(CFFH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCHH)(CH3)	C(CC[6]HH)(F)2(H)	C(C[6]C[6,6a]C[6]C)(CFFH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCHH)(CH3){1|C<4>,1|H<1>,3|C<3>}	C(CC[6]HH)(F)2(H)	115.5755	1.080	2	115.5755	1.166	2	115.5755	1.166	2	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]C)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]N)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6,6a]C[6]C)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]N)(CCHH)2{1|H<1>,3|C<3>}	C(CC[6]HH)(H)3	115.4745	0.850	6	115.4745	0.722	6	115.1498	0.762	9	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]C)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(CCHH)(CHHN)	C(CC[6]HH)(H)3	C(C[6]C[6,6a]C[6]C)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(CCHH)(CHHN){1|C<4>,1|H<1>,2|C<3>}	C(CC[6]HH)(H)3	114.3710	0.000	1	114.3710	0.000	1	115.1498	0.762	9	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]C)(CH3)(H)2	C[6](C[6,6a]C[6,6a]O[6a])(C[6]C[4,6]O)(CCHH)(CH3)	C(CC[6]HH)(H)3	C(C[6]C[6,6a]C[6]C)(CH3)(H)2	C[6](C[6,6a]C[6,6a]O[6a])(C[6]C[4,6]O)(CCHH)(CH3){1|H<1>,2|C<3>,2|C<4>}	C(CC[6]HH)(H)3	114.5650	0.748	2	114.5650	0.560	2	115.1498	0.762	9	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6a]C[6])(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]HH)(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6,6a]C[6a]C[6])(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]HH)(CCHH){1|N<3>,1|O<2>,3|H<1>,5|C<3>}	C(CC[6]HH)(H)3	117.6040	0.000	1	117.6040	0.000	1	117.6040	0.000	1	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:N[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]N[6]C)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]N[6])(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6,6a]N[6]C)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]N[6])(CCHH)2{1|H<1>,5|C<3>}	C(CC[6]HH)(H)3	115.3670	0.830	2	115.3670	0.689	2	115.3670	0.689	2	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[6]C[6]2C)(CF3)(H)2	C[6](C[6]C[6,6a]C)(C[6]N[6]O)(CCHH)(CH3)	C(CC[6]HH)(F)3	C(C[6]C[6]2C)(CF3)(H)2	C[6](C[6]C[6,6a]C)(C[6]N[6]O)(CCHH)(CH3){1|C<4>,2|C<3>}	C(CC[6]HH)(F)3	117.6570	0.000	1	117.6570	0.000	1	117.6570	0.000	1	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6]H)(C[6]N[6]N)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6]H)(C[6]N[6]N)(CCHH)2{1|Ni<4>,1|C<3>,1|C<4>}	C(CC[6]HH)(H)3	114.8110	1.182	22	114.7615	1.212	26	114.3972	1.178	94	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6]H)(C[6]N[6]N)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6]H)(C[6]N[6]N)(CCHH)2{1|Ni<4>,1|C<3>,1|H<1>}	C(CC[6]HH)(H)3	114.4890	0.454	4	114.7615	1.212	26	114.3972	1.178	94	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCCH)(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCCH)(CCHH){1|C<3>,2|H<1>}	C(CC[6]HH)(H)3	113.8455	1.767	2	113.8455	3.123	2	114.3972	1.178	94	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2{1|C<3>,1|H<1>}	C(CC[6]HH)(H)3	115.0965	0.303	2	114.2704	1.093	66	114.3972	1.178	94	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2{1|C<3>,2|H<1>}	C(CC[6]HH)(H)3	113.9692	0.888	26	114.2704	1.093	66	114.3972	1.178	94	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2{1|Co<4>,1|C<3>,1|H<1>}	C(CC[6]HH)(H)3	115.0695	0.012	2	114.2704	1.093	66	114.3972	1.178	94	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2{1|Cu<4>,1|C<3>,1|H<1>}	C(CC[6]HH)(H)3	115.8455	1.795	2	114.2704	1.093	66	114.3972	1.178	94	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2{1|Cu<5>,1|C<3>,1|H<1>}	C(CC[6]HH)(H)3	114.1635	0.886	6	114.2704	1.093	66	114.3972	1.178	94	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2{1|H<1>,2|C<4>}	C(CC[6]HH)(H)3	114.9880	0.083	2	114.2704	1.093	66	114.3972	1.178	94	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2{1|Ni<5>,1|C<3>,1|H<1>}	C(CC[6]HH)(H)3	114.3475	0.453	4	114.2704	1.093	66	114.3972	1.178	94	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2{1|Ni<6>,1|C<3>,1|H<1>}	C(CC[6]HH)(H)3	114.3042	0.389	4	114.2704	1.093	66	114.3972	1.178	94	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2{1|Pd<4>,1|C<3>,1|H<1>}	C(CC[6]HH)(H)3	114.1876	1.684	10	114.2704	1.093	66	114.3972	1.178	94	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2{1|Pt<4>,1|C<3>,1|H<1>}	C(CC[6]HH)(H)3	114.9865	0.549	4	114.2704	1.093	66	114.3972	1.178	94	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)2{1|Zn<5>,1|C<3>,1|H<1>}	C(CC[6]HH)(H)3	113.8098	0.919	4	114.2704	1.093	66	114.3972	1.178	94	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:N-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2N)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)(NHHO)	C(CC[6]HH)(H)3	C(C[6]C[6]2N)(CH3)(H)2	C[6](C[6]N[6]O)2(CCHH)(NHHO){1|C<3>,2|C<4>}	C(CC[6]HH)(H)3	114.4640	0.000	1	114.4640	0.000	1	114.4640	0.000	1	114.5933	1.393	121	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:C-4:	C-4:C-2:H-1:H-1:	C(C[6]C[6,6a]C[6]C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a,6a]N[6a])(C[6]N[6]O)(CCHH)(CH3)	C(CC[6]HH)(CN)(H)2	C(C[6]C[6,6a]C[6]C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a,6a]N[6a])(C[6]N[6]O)(CCHH)(CH3){1|C<4>,3|C<3>}	C(CC[6]HH)(CN)(H)2	113.0200	0.000	1	113.0200	0.000	1	113.0200	0.000	1	114.1635	1.593	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2C)(CHHO)(H)2	C[6](C[6]N[6]O)2(CCHH)2	C(CC[6]HH)(OH)(H)2	C(C[6]C[6]2C)(CHHO)(H)2	C[6](C[6]N[6]O)2(CCHH)2{1|C<3>,2|H<1>}	C(CC[6]HH)(OH)(H)2	114.8520	0.850	4	114.8520	0.722	4	114.8520	0.722	4	114.1635	1.593	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:S-2:H-1:H-1:	C(C[6]C[6]2C)(CHHS)(H)2	C[6](C[6]N[6]O)2(CCCH)(CCHH)	C(CC[6]HH)(SC)(H)2	C(C[6]C[6]2C)(CHHS)(H)2	C[6](C[6]N[6]O)2(CCCH)(CCHH){1|C<3>,2|H<1>}	C(CC[6]HH)(SC)(H)2	112.5530	0.000	1	112.5530	0.000	1	112.5530	0.000	1	114.1635	1.593	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-3:N[6]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[5,6]N[6]C)(CCHH)(H)2	C[6](C[5,6]C[5,6]N[5])(N[6]C[6]C)(CCHH)(CH3)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[5,6]N[6]C)(CCHH)(H)2	C[6](C[5,6]C[5,6]N[5])(N[6]C[6]C)(CCHH)(CH3){2|C<3>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCO)(H)2	116.2670	0.000	1	116.2670	0.000	1	116.2670	0.000	1	115.3139	5.086	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6a]2C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(CH3)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6,6a]2C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(CH3){1|O<2>,2|H<1>,4|C<3>}	C(CC[6]HH)(COO)(H)2	111.8730	0.000	1	111.8730	0.000	1	111.8730	0.000	1	115.3139	5.086	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:C-4:	C-4:C-3:F-1:F-1:	C(C[6]C[6,6a]C[6]C)(CCFF)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]O)(CCHH)(CH3)	C(CC[6]HH)(COO)(F)2	C(C[6]C[6,6a]C[6]C)(CCFF)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]O)(CCHH)(CH3){1|H<1>,4|C<3>}	C(CC[6]HH)(COO)(F)2	117.7510	0.000	1	117.7510	0.000	1	117.7510	0.000	1	115.3139	5.086	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CCHH)(CH3)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CCHH)(CH3){1|C<3>,1|C<4>,1|O<2>}	C(CC[6]HH)(CCC)(H)2	116.6783	0.076	3	116.6783	0.006	3	115.3223	4.399	6	115.3139	5.086	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]N[6]O)2(CCHH)(CH3)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]N[6]O)2(CCHH)(CH3){1|H<1>,2|C<3>}	C(CC[6]HH)(CCO)(H)2	116.6630	0.000	1	116.6630	0.000	1	115.3223	4.399	6	115.3139	5.086	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]N[6]O)2(CC[6a]HH)(CCHH)	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]N[6]O)2(CC[6a]HH)(CCHH){1|C<3>,1|C<4>}	C(CC[6]HH)(CC[6a]O)(H)2	112.6180	0.214	2	112.6180	0.046	2	115.3223	4.399	6	115.3139	5.086	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-3:C[6]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]N)(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]N)(CCHH)2{1|C<3>,1|N<2>,1|O<1>,2|O<2>}	C(CC[6]HH)(CCHH)(H)2	116.9600	3.111	2	116.9600	9.680	2	116.9600	9.680	2	115.2780	3.708	57	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-3:C[6]-3:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]H)(CCHH)(CH3)	C(C[5]C[5]2C)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]C)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]H)(CCHH)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C(C[5]C[5]2C)(CC[6]HH)(H)2	116.6200	0.000	1	116.6200	0.000	1	116.6200	0.000	1	115.2780	3.708	57	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:N[6]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[5a,6]N[6]C)(CCHH)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]H)(CCHH)(CF3)	C(CC[6]HH)(CHHN)(H)2	C(C[6]C[5a,6]N[6]C)(CCHH)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]H)(CCHH)(CF3){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]HH)(CHHN)(H)2	115.4020	0.000	1	115.4020	0.000	1	115.4020	0.000	1	115.2780	3.708	57	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]2C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)2	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6,6a]2C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)2{1|N<3>,2|H<1>,4|C<3>}	C(CC[6]HH)(CH3)(H)2	115.8205	0.470	2	115.8205	0.221	2	115.8205	0.221	2	115.2780	3.708	57	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[6]C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6a]C[6]C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	113.9180	0.000	1	113.9180	0.000	1	113.9180	0.000	1	115.2780	3.708	57	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:N[6]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]N[6]C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6a]N[6]C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(CCHH)2{1|H<1>,1|N<2>,3|C<3>}	C(CC[6]HH)(CCHH)(H)2	116.5555	0.515	2	116.5555	0.266	2	116.5555	0.266	2	115.2780	3.708	57	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CCHH)(CH3)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CCHH)(CH3){1|C<3>,1|C<4>,1|O<2>}	C(CC[6]HH)(CCHH)(H)2	113.9127	0.297	3	113.9127	0.088	3	114.4572	1.858	19	115.2780	3.708	57	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]N[6]O)2(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]N[6]O)2(CCHH)2{1|C<3>,1|H<1>}	C(CC[6]HH)(CCHH)(H)2	113.8370	0.450	2	114.9281	1.488	13	114.4572	1.858	19	115.2780	3.708	57	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]N[6]O)2(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]N[6]O)2(CCHH)2{1|C<3>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	115.1265	1.218	11	114.9281	1.488	13	114.4572	1.858	19	115.2780	3.708	57	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]N[6]O)2(CCHH)2	C(CC[6]HH)2(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]N[6]O)2(CCHH)2{1|C<3>,2|H<1>}	C(CC[6]HH)2(H)2	112.0850	0.573	2	112.0850	0.328	2	114.4572	1.858	19	115.2780	3.708	57	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]O[6]O)2(CC[6a]HH)(CCHH)	C(CC[6]HH)(CN[6]HH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]O[6]O)2(CC[6a]HH)(CCHH){1|C<4>}	C(CC[6]HH)(CN[6]HH)(H)2	114.7130	0.000	1	114.7130	0.000	1	114.4572	1.858	19	115.2780	3.708	57	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:N[6]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]N[6]2C)(CCHH)(H)2	C[6](N[6]C[6,6a]H)(N[6]C[6]H)(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]N[6]2C)(CCHH)(H)2	C[6](N[6]C[6,6a]H)(N[6]C[6]H)(CCHH)2{1|C<3>,1|N<2>,1|O<1>}	C(CC[6]HH)(CCHH)(H)2	115.9620	0.163	4	117.2318	1.357	16	117.2318	1.357	16	115.2780	3.708	57	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:N[6]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]N[6]2C)(CCHH)(H)2	C[6](N[6]C[6,6a]H)(N[6]C[6]H)(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]N[6]2C)(CCHH)(H)2	C[6](N[6]C[6,6a]H)(N[6]C[6]H)(CCHH)2{1|O<1>,2|C<3>}	C(CC[6]HH)(CCHH)(H)2	117.6550	1.030	12	117.2318	1.357	16	117.2318	1.357	16	115.2780	3.708	57	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:N[6]-3:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[6]N[6]2C)(CC[6]HH)(H)2	C[6](N[6]C[6,6a]C)2(CCHH)(CH3)	C(C[6]N[6]2C)(CC[6]HH)(H)2	C(C[6]N[6]2C)(CC[6]HH)(H)2	C[6](N[6]C[6,6a]C)2(CCHH)(CH3){3|C<3>}	C(C[6]N[6]2C)(CC[6]HH)(H)2	114.1708	1.598	5	114.1708	2.554	5	113.5262	1.396	13	115.2780	3.708	57	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:N[6]-3:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[6]N[6]2C)(CC[6]HH)(H)2	C[6](N[6]C[6,6a]C)2(CCHH)2	C(C[6]N[6]2C)(CC[6]HH)(H)2	C(C[6]N[6]2C)(CC[6]HH)(H)2	C[6](N[6]C[6,6a]C)2(CCHH)2{3|C<3>}	C(C[6]N[6]2C)(CC[6]HH)(H)2	113.1234	0.672	8	113.1234	0.452	8	113.5262	1.396	13	115.2780	3.708	57	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:3:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:C-4:C-3:H-1:	C(C[6]C[6]2C)(CCCH)(H)2	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CCHH)2	C(CC[6]HH)(CCHH)(CCC)(H)	C(C[6]C[6]2C)(CCCH)(H)2	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CCHH)2{2|C<3>,2|C<4>}	C(CC[6]HH)(CCHH)(CCC)(H)	118.3800	0.000	1	118.3800	0.000	1	118.3800	0.000	1	118.9497	0.434	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:3:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C(C[6]C[6]2C)(CCHN)(H)2	C[6](C[6]O[6]O)2(CCHH)(CH3)	C(CC[6]HH)(CH3)(NOO)(H)	C(C[6]C[6]2C)(CCHN)(H)2	C[6](C[6]O[6]O)2(CCHH)(CH3){1|C<4>}	C(CC[6]HH)(CH3)(NOO)(H)	119.2345	0.617	2	119.2345	0.381	2	119.2345	0.381	2	118.9497	0.434	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:C-4:C-4:H-1:	C(C[6]C[6]2C)(CCCH)(H)2	C[6](C[6]N[6]O)2(CCHH)2	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6]2C)(CCCH)(H)2	C[6](C[6]N[6]O)2(CCHH)2{1|C<3>,2|H<1>}	C(CC[6]HH)(CH3)2(H)	117.9560	0.000	1	117.9560	0.000	1	117.9560	0.000	1	117.9560	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:3:4:4:	4:4:4:4:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:C-4:	C-4:C-4:C-4:C-4:	C(C[6]C[6,6a]C[6]C)(CC3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]O)(CCHH)(CH3)	C(CC[6]HH)(CH3)3	C(C[6]C[6,6a]C[6]C)(CC3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]O)(CCHH)(CH3){1|H<1>,4|C<3>}	C(CC[6]HH)(CH3)3	122.6560	0.000	1	122.6560	0.000	1	122.6560	0.000	1	122.6560	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:3:4:	3:4:3:1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6]-4:C[6]-3:C-4:	C[6a]-3:C-4:C-3:H-1:	C(C[6]C[6a]C[6]2)(CC[6a]CH)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6a]C[6]2)(CC[6a]CH)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(CCHH){2|H<1>,5|C<3>}	C(C[6a]C[6a]2)(CC[6]HH)(CC[6a]O)(H)	118.5100	0.000	1	118.5100	0.000	1	118.6990	0.071	2	118.6990	0.071	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:3:4:	3:4:3:1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6]-4:C[6]-3:C-4:	C[6a]-3:C-4:C-3:H-1:	C(C[6]C[6a]C[6]2)(CC[6a]CH)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(CCH)(H)	C(C[6]C[6a]C[6]2)(CC[6a]CH)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(CCHH){1|C<4>,2|C<3>,6|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(CCH)(H)	118.8880	0.000	1	118.8880	0.000	1	118.6990	0.071	2	118.6990	0.071	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:3:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6a]C[6])(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(C[6a]C[6a]2)(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6,6a]C[6a]C[6])(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(C[6a]C[6a]2)(CCHH){1|N<3>,1|O<2>,2|H<1>,6|C<3>}	C(CC[6]HH)(H)3	116.7420	0.000	1	116.7420	0.000	1	116.7420	0.000	1	116.3180	0.298	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:3:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6]-4:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6a]C[6]2)(CH3)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]N[6]O)(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6a]C[6]2)(CH3)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]N[6]O)(CCHH){3|C<3>,5|H<1>}	C(CC[6]HH)(H)3	115.7020	0.000	1	115.7020	0.000	1	116.1060	0.326	2	116.3180	0.298	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:3:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6]-4:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6a]C[6]2)(CH3)(H)2	C[6](C[6a]C[6a]2)(C[6]S[6]HS)(C[6]O[6]O)(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6a]C[6]2)(CH3)(H)2	C[6](C[6a]C[6a]2)(C[6]S[6]HS)(C[6]O[6]O)(CCHH){2|H<1>,3|C<3>}	C(CC[6]HH)(H)3	116.5100	0.000	1	116.5100	0.000	1	116.1060	0.326	2	116.3180	0.298	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:3:4:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6]-4:C[6]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[6]C[6a]C[6]2)(CCCH)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]N[6]O)(CCHH)	C(CC[6]HH)(CCHH)(CC3)(H)	C(C[6]C[6a]C[6]2)(CCCH)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]N[6]O)(CCHH){2|C<3>,2|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)(CC3)(H)	117.8100	0.000	1	117.8100	0.000	1	117.0520	0.700	3	117.0520	0.700	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:3:4:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6]-4:C[6]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[6]C[6a]C[6]2)(CCCH)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]N[6]S)(CCHH)	C(CC[6]HH)(CCHH)(CC3)(H)	C(C[6]C[6a]C[6]2)(CCCH)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]N[6]S)(CCHH){2|C<3>,2|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)(CC3)(H)	116.6730	0.734	2	116.6730	0.539	2	117.0520	0.700	3	117.0520	0.700	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-3:C[6]-4:C-4:H-1:	C[6]-3:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CC[6]HH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[5]C[6]C)(CCHH)(H)	C(C[6]C[5,6]C[6])(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[6]HH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[5]C[6]C)(CCHH)(H){1|O<2>,3|H<1>,6|C<4>}	C(C[6]C[5,6]C[6])(CC[6]HH)(H)2	112.5280	0.000	1	112.5280	0.000	1	112.5280	0.000	1	113.4197	0.373	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[5a,6]C[6]H)(CC[6a]HH)(H)2	C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5a,6]C[6]H)(CC[6a]HH)(H)2	C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]HH)(CCHH)(H){1|C<4>,2|C<3>,2|F<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	113.5980	0.000	1	113.5980	0.000	1	113.5980	0.000	1	113.4197	0.373	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:C[6]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CC[6a]HH)(H)2	C[6](N[6]C[6,6a]C)(C[6]C[6]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]HH)(H)2	C[6](N[6]C[6,6a]C)(C[6]C[6]HH)(CCHH)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	113.6400	0.000	1	113.6400	0.000	1	113.7765	0.037	2	113.4197	0.373	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:C[6]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CC[6a]HH)(H)2	C[6](N[6]C[6,6a]H)(C[6]N[6]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]HH)(H)2	C[6](N[6]C[6,6a]H)(C[6]N[6]HH)(CCHH)(H){1|S<4>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	113.9130	0.000	1	113.9130	0.000	1	113.7765	0.037	2	113.4197	0.373	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	3:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:N[6]-4:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C(C[6]C[6,6a]N[6]H)(CC[6a]HO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(OH)(H)	C(C[6]C[6,6a]N[6]H)(CC[6a]HO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]CH)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(OH)(H)	110.6120	0.000	1	110.6120	0.000	1	110.6120	0.000	1	112.4467	4.829	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	3:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:P[6]-4:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C(C[6]C[6,6a]P[6]H)(CC[6a]HO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(P[6]C[6,6a]C[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(OH)(H)	C(C[6]C[6,6a]P[6]H)(CC[6a]HO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(P[6]C[6,6a]C[6a]O)(CCHH)(H){1|H<1>,6|C<3>}	C(C[6a]C[6a]2)(CC[6]HH)(OH)(H)	111.8460	0.000	1	111.8460	0.000	1	111.8460	0.000	1	112.4467	4.829	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	3:4:2:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:C[6]-4:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C(C[6]C[6]N[6]H)(CC[6a]HO)(H)2	C[6](N[6]C[5,6]O)(C[6]C[6]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(OH)(H)	C(C[6]C[6]N[6]H)(CC[6a]HO)(H)2	C[6](N[6]C[5,6]O)(C[6]C[6]HH)(CCHH)(H){2|H<1>,3|C<4>}	C(C[6a]C[6a]2)(CC[6]HH)(OH)(H)	114.8820	0.000	1	114.8820	0.000	1	114.8820	0.000	1	112.4467	4.829	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5a,6]C[6]H)(CH3)(H)2	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[5a,6]C[6]H)(CH3)(H)2	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CCHH)(H){1|C<4>,1|N<3>,1|S<4>,2|C<3>}	C(CC[6]HH)(H)3	115.9980	0.000	1	115.9980	0.000	1	115.9980	0.000	1	114.1507	1.134	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:F-1:F-1:F-1:	C(C[6]C[6,6a]C[6]H)(CF3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCHH)(H)	C(CC[6]HH)(F)3	C(C[6]C[6,6a]C[6]H)(CF3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCHH)(H){1|S<4>,2|C<3>,2|H<1>}	C(CC[6]HH)(F)3	113.6930	0.000	1	113.6930	0.000	1	113.6930	0.000	1	114.1507	1.134	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6,6a]C[6]H)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(CCHH)(H){1|O<2>,4|C<3>}	C(CC[6]HH)(H)3	113.3480	0.000	1	113.3480	0.000	1	114.2892	0.786	5	114.1507	1.134	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6,6a]C[6]H)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(H){1|H<1>,4|C<3>}	C(CC[6]HH)(H)3	114.9400	0.871	2	114.4823	1.008	3	114.2892	0.786	5	114.1507	1.134	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6,6a]C[6]H)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(H){1|N<3>,2|C<3>,3|H<1>}	C(CC[6]HH)(H)3	113.5670	0.000	1	114.4823	1.008	3	114.2892	0.786	5	114.1507	1.134	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6,6a]C[6]H)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]HH)(CCHH)(H){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	C(CC[6]HH)(H)3	114.6510	0.000	1	114.6510	0.000	1	114.2892	0.786	5	114.1507	1.134	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[5,6]H)(C[6]C[6]HO)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[5,6]H)(C[6]C[6]HO)(CCHH)(H){1|C<3>,1|H<1>,2|C<4>}	C(CC[6]HH)(H)3	112.6950	0.079	2	112.6950	0.006	2	113.9425	1.206	10	114.1507	1.134	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6,6]H)(C[6]C[6]HO)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6,6]H)(C[6]C[6]HO)(CCHH)(H){1|C<3>,1|H<1>,2|C<4>}	C(CC[6]HH)(H)3	114.6410	1.191	3	114.6410	1.419	3	113.9425	1.206	10	114.1507	1.134	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6,6a]C[6])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6,6a]C[6])(C[6]C[6]HH)(CCHH)(H){1|C<4>,2|H<1>,3|C<3>}	C(CC[6]HH)(H)3	114.0520	0.838	3	114.0520	0.702	3	113.9425	1.206	10	114.1507	1.134	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CCHH)(H){1|C<4>,2|H<1>,3|C<3>}	C(CC[6]HH)(H)3	114.9760	0.000	1	114.9760	0.000	1	113.9425	1.206	10	114.1507	1.134	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(CCHH)(H){2|C<4>,2|H<1>}	C(CC[6]HH)(H)3	112.9800	0.000	1	112.9800	0.000	1	113.9425	1.206	10	114.1507	1.134	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[5a,6]C[6]H)(CHHO)(H)2	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HN)(CCHH)(H)	C(CC[6]HH)(OS)(H)2	C(C[6]C[5a,6]C[6]H)(CHHO)(H)2	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HN)(CCHH)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C(CC[6]HH)(OS)(H)2	113.8160	0.000	1	113.8160	0.000	1	113.8160	0.000	1	113.4870	0.606	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:C-2:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(CN)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCHH)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(CC[6]HH)(CN)(H)2	114.4270	0.000	1	114.4270	0.000	1	114.4270	0.000	1	113.4870	0.606	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CHHO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(OC)(H)2	C(C[6]C[6,6a]C[6]H)(CHHO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]HH)(OC)(H)2	113.5230	0.000	1	113.5230	0.000	1	113.5230	0.000	1	113.4870	0.606	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(OC)(H)2	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CCHH)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	C(CC[6]HH)(OC)(H)2	112.2970	0.000	1	112.2970	0.000	1	112.8345	0.578	2	113.4870	0.606	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[6a]C[6])(C[6]C[6]CC)(CCHH)(H)	C(CC[6]HH)(OC[6])(H)2	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[6a]C[6])(C[6]C[6]CC)(CCHH)(H){1|C<4>,1|H<1>,2|C<2>,2|C<3>}	C(CC[6]HH)(OC[6])(H)2	113.3720	0.000	1	113.3720	0.000	1	112.8345	0.578	2	113.4870	0.606	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CHHN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	C(C[6]C[6,6a]C[6]H)(CHHN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]HH)(NCH)(H)2	112.7410	0.000	1	112.7410	0.000	1	112.7410	0.000	1	114.2225	4.390	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6]C[6]2H)(CHHN)(H)2	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	C(C[6]C[6]2H)(CHHN)(H)2	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(CC[6]HH)(NCH)(H)2	115.7040	0.000	1	115.7040	0.000	1	115.7040	0.000	1	114.2225	4.390	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:3:3:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C(C[6]C[6,6a]C[6]H)(CCCH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(COO)2(H)	C(C[6]C[6,6a]C[6]H)(CCCH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(H){1|H<1>,1|O<2>,4|C<3>}	C(CC[6]HH)(COO)2(H)	114.3950	0.000	1	114.3950	0.000	1	114.3950	0.000	1	114.3950	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:Br-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:C-4:Br-1:H-1:	C(C[6]C[6,6a]C[6]H)(CBrCH)(Br)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CBrCH)(H)	C(CC[6]BrH)(CCHH)(Br)(H)	C(C[6]C[6,6a]C[6]H)(CBrCH)(Br)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CBrCH)(H){1|C<4>,1|H<1>,3|C<3>}	C(CC[6]BrH)(CCHH)(Br)(H)	118.2400	0.000	1	118.2400	0.000	1	118.2400	0.000	1	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-3:C[6]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CO)(CCHH)(H)	C(C[5]C[5,5]C[5]H)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CO)(CCHH)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5,5]C[5]H)(CC[6]HH)(H)2	114.9680	0.000	1	114.9680	0.000	1	115.0560	0.015	2	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-3:C[6]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(H)	C(C[5]C[5]2H)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5]2H)(CC[6]HH)(H)2	115.1440	0.000	1	115.1440	0.000	1	115.0560	0.015	2	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5a,6]C[6]H)(CCHH)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5a,6]C[6]H)(CCHH)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(CCHH)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C(CC[6]HH)(CCHH)(H)2	113.0020	0.000	1	113.0020	0.000	1	115.5370	3.632	4	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5a,6]C[6]H)(CCHH)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5a,6]C[6]H)(CCHH)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]HH)(CCHH)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C(CC[6]HH)(CCHH)(H)2	117.0950	0.000	1	117.0950	0.000	1	115.5370	3.632	4	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5a,6]C[6]H)(CCHH)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5a,6]C[6]H)(CCHH)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(CCHH)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C(CC[6]HH)(CCHH)(H)2	116.9100	0.000	1	116.9100	0.000	1	115.5370	3.632	4	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5a,6]C[6]H)(CCHH)(H)2	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5a,6]C[6]H)(CCHH)(H)2	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]CH)(CCHH)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C(CC[6]HH)(CCHH)(H)2	115.1410	0.000	1	115.1410	0.000	1	115.5370	3.632	4	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CCHH)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(CC[6]HH)(CH3)(H)2	113.6115	0.004	2	113.6115	0.000	2	113.6115	0.000	2	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[5,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[5,6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6a]C[5,6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(CCHH)(H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C(CC[6]HH)(CCHH)(H)2	117.1475	0.441	2	117.1475	0.194	2	117.1475	0.194	2	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6,6a]HO)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6,6a]HO)(CCHH)(H){5|C<3>}	C(CC[6]HH)(CCHH)(H)2	114.7795	0.177	2	114.7795	0.032	2	114.8991	3.239	7	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]Si[6]CH)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]Si[6]CH)(CCHH)(H){1|H<1>,2|C<4>,3|C<3>}	C(CC[6]HH)(CH3)(H)2	112.7105	1.397	2	112.7105	1.950	2	114.8991	3.239	7	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(H){1|O<1>,2|C<3>,3|O<2>}	C(CC[6]HH)(CCHH)(H)2	115.7350	0.000	1	115.7350	0.000	1	114.8991	3.239	7	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(H)	C(CC[6a]HH)(CC[6]HH)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(H){1|C<4>,2|H<1>,3|C<3>}	C(CC[6a]HH)(CC[6]HH)(H)2	116.8050	0.000	1	116.8050	0.000	1	114.8991	3.239	7	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCHH)(H){1|N<3>,1|O<2>,2|H<1>,4|C<3>}	C(CC[6]HH)(CCHH)(H)2	116.7740	0.000	1	116.7740	0.000	1	114.8991	3.239	7	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	S-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CHHS)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(H)	C(SC[6a]OO)(CC[6]HH)(H)2	C(C[6]C[6,6a]C[6]H)(CHHS)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6]HH)(H)2	110.7030	0.000	1	110.7030	0.000	1	110.7030	0.000	1	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[6]HH)(H)2	C[6](C[6]C[6,6a]N)(C[6]C[6]HH)(CCHH)(H)	C(C[6]C[6]2O)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6]HH)(H)2	C[6](C[6]C[6,6a]N)(C[6]C[6]HH)(CCHH)(H){2|C<3>,2|H<1>}	C(C[6]C[6]2O)(CC[6]HH)(H)2	112.3960	0.000	1	112.3960	0.000	1	112.3960	0.000	1	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[5,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]N[5,6]C[6]H)(CCHH)(H)2	C[6](N[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]N[5,6]C[6]H)(CCHH)(H)2	C[6](N[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(CCHH)(H){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	C(CC[6]HH)(CCHH)(H)2	113.7360	0.000	1	113.7360	0.000	1	113.7360	0.000	1	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[5a,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]N[5a,6]C[6]H)(CCHH)(H)2	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]CH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]N[5a,6]C[6]H)(CCHH)(H)2	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]CH)(CCHH)(H){1|C<3>,1|C<4>,1|N<2>,1|S<4>}	C(CC[6]HH)(CCHH)(H)2	114.6540	0.000	1	114.6540	0.000	1	115.1857	0.212	3	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[5a,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]N[5a,6]C[6]H)(CCHH)(H)2	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HO)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]N[5a,6]C[6]H)(CCHH)(H)2	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HO)(CCHH)(H){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C(CC[6]HH)(CH3)(H)2	115.4300	0.000	1	115.4300	0.000	1	115.1857	0.212	3	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[5a,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]N[5a,6]C[6]H)(CCHH)(H)2	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]N[5a,6]C[6]H)(CCHH)(H)2	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(CCHH)(H){1|C<4>,1|S<4>,3|C<3>}	C(CC[6]HH)(CCHH)(H)2	115.4730	0.000	1	115.4730	0.000	1	115.1857	0.212	3	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[6,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]N[6,6]C[6]H)(CCHH)(H)2	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]HN)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]N[6,6]C[6]H)(CCHH)(H)2	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]HN)(CCHH)(H){2|C<3>,2|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)(H)2	113.4450	0.000	1	113.4450	0.000	1	113.4450	0.000	1	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](N[6]C[6,6]C)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](N[6]C[6,6]C)(C[6]C[6]HH)(CCHH)(H){1|N<2>,3|C<4>}	C(CC[6]HH)(CCHH)(H)2	115.3520	0.000	1	115.3520	0.000	1	115.6555	4.621	4	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](N[6]C[6,6]C[6a])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](N[6]C[6,6]C[6a])(C[6]C[6]HH)(CCHH)(H){1|H<1>,3|C<3>,3|C<4>}	C(CC[6]HH)(CCHH)(H)2	112.8480	0.000	1	112.8480	0.000	1	115.6555	4.621	4	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](N[6]C[6,6a]S)(C[6]S[6]CH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](N[6]C[6,6a]S)(C[6]S[6]CH)(CCHH)(H){2|C<3>}	C(CC[6]HH)(CCHH)(H)2	117.2110	1.024	2	117.2110	1.048	2	115.6555	4.621	4	114.9921	3.597	29	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[5,6]C[6]H)(CCHO)(H)2	C[6](C[5,6]C[5,3x6]C[5])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(OH)(H)	C(C[6]C[5,6]C[6]H)(CCHO)(H)2	C[6](C[5,6]C[5,3x6]C[5])(C[6]C[6]HH)(CCHH)(H){1|C<3>,3|C<4>,3|H<1>}	C(CC[6]HH)(CCHH)(OH)(H)	118.5478	1.143	4	118.5478	1.307	4	118.5478	1.307	4	118.5478	1.307	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6,6]C[6]H)(CCCH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[3x6]HH)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6,6]C[6]H)(CCCH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[3x6]HH)(CCHH)(H){1|O<1>,1|O<2>,4|C<4>}	C(CC[6]HH)(CH3)2(H)	116.1910	0.165	2	116.1910	0.027	2	115.6396	1.128	14	115.5971	0.996	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6,6]C[6]H)(CCCH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6,6]C[6]H)(CCCH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCHH)(H){1|O<1>,1|O<2>,4|C<4>}	C(CC[6]HH)(CH3)2(H)	116.4710	0.000	1	116.4710	0.000	1	115.6396	1.128	14	115.5971	0.996	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6,6]C[6]H)(CCCH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]HH)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6,6]C[6]H)(CCCH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]HH)(CCHH)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	C(CC[6]HH)(CH3)2(H)	115.9900	0.000	1	115.9900	0.000	1	115.6396	1.128	14	115.5971	0.996	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6,6]C[6]H)(CCCH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6,6]C[6]H)(CCCH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(CCHH)(H){1|O<1>,1|O<2>,4|C<4>}	C(CC[6]HH)(CH3)2(H)	116.0286	1.384	5	116.0286	1.916	5	115.6396	1.128	14	115.5971	0.996	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6,6]C[6]H)(CCCH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6,6]C[6]H)(CCCH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CCHH)(H){1|O<1>,1|O<2>,4|C<4>}	C(CC[6]HH)(CH3)2(H)	114.7938	0.552	5	114.7938	0.305	5	115.6396	1.128	14	115.5971	0.996	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](N[6]C[4,6,6]C)(C[6]C[3,6]HH)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](N[6]C[4,6,6]C)(C[6]C[3,6]HH)(CCHH)(H){1|O<2>,4|C<4>}	C(CC[6]HH)(CH3)2(H)	115.4020	0.000	1	115.4020	0.000	1	115.3983	0.560	3	115.5971	0.996	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](N[6]C[4,6,6]C)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](N[6]C[4,6,6]C)(C[6]C[6]HH)(CCHH)(H){1|O<1>,3|C<4>}	C(CC[6]HH)(CH3)2(H)	114.6480	0.000	1	114.6480	0.000	1	115.3983	0.560	3	115.5971	0.996	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	N[6]-3:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](N[6]C[6a]C[6])(C[6]C[6]HN)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](N[6]C[6a]C[6])(C[6]C[6]HN)(CCHH)(H){2|H<1>,4|C<3>}	C(CC[6]HH)(CH3)2(H)	116.1450	0.000	1	116.1450	0.000	1	115.3983	0.560	3	115.5971	0.996	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:2:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:C-2:	C-4:H-1:H-1:H-1:	C(C[6]C[5a,6]C[6]C)(CH3)(H)2	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CCHH)(CC)	C(CC[6]HH)(H)3	C(C[6]C[5a,6]C[6]C)(CH3)(H)2	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CCHH)(CC){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]HH)(H)3	114.7010	0.000	1	114.7010	0.000	1	114.7010	0.000	1	115.0117	0.154	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:2:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[5a,6]C[6]O)(CH3)(H)2	C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]CH)(CCHH)(OH)	C(CC[6]HH)(H)3	C(C[6]C[5a,6]C[6]O)(CH3)(H)2	C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]CH)(CCHH)(OH){1|C<4>,2|C<3>,2|F<1>}	C(CC[6]HH)(H)3	115.4530	0.000	1	115.4530	0.000	1	115.4530	0.000	1	115.0117	0.154	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:2:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CH3)(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]CC)(CCHH)(OH)	C(CC[6]HH)(H)3	C(C[6]C[6]2O)(CH3)(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]CC)(CCHH)(OH){2|C<3>,2|H<1>}	C(CC[6]HH)(H)3	114.8810	0.000	1	114.8810	0.000	1	114.8810	0.000	1	115.0117	0.154	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-3:C[6]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]O)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(OH)	C(C[5]C[5]2H)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]O)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(OH){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]2H)(CC[6]HH)(H)2	116.7700	0.000	1	116.5037	0.136	3	116.5037	0.136	3	116.0298	0.989	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-3:C[6]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]O)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(OH)	C(C[5]C[5]2H)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]O)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(OH){2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5]2H)(CC[6]HH)(H)2	116.6580	0.000	1	116.5037	0.136	3	116.5037	0.136	3	116.0298	0.989	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-3:C[6]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]O)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(OH)	C(C[5]C[5]2H)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]O)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(OH){3|H<1>,4|C<4>}	C(C[5]C[5]2H)(CC[6]HH)(H)2	116.0830	0.000	1	116.5037	0.136	3	116.5037	0.136	3	116.0298	0.989	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:O-2:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]2O)(CC[6]HH)(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCHH)(OH)	C(C[6]C[6]2H)(CC[6]HH)(H)2	C(C[6]C[6]2O)(CC[6]HH)(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCHH)(OH){2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CC[6]HH)(H)2	114.6080	0.000	1	114.6080	0.000	1	114.6080	0.000	1	116.0298	0.989	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:3:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C(C[6]C[5a,6]C[6]C)(CCHH)(H)2	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CCHH)(CCH)	C(CC[6]HH)(COO)(H)2	C(C[6]C[5a,6]C[6]C)(CCHH)(H)2	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CCHH)(CCH){1|C<4>,2|H<1>,3|C<3>}	C(CC[6]HH)(COO)(H)2	115.0990	1.645	2	115.0990	2.705	2	115.0990	2.705	2	115.0990	2.705	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:3:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[5,6]-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[5,6]C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(CCHH)(COO)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6,6a]C[5,6]C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(CCHH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C(CC[6]HH)(CH3)(H)2	115.1570	0.000	1	115.1570	0.000	1	115.1570	0.000	1	116.3655	2.921	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:3:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCHH)(COO)	C(CC[6]HH)(CN[5]HH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCHH)(COO){1|N<3>,2|C<4>,2|H<1>}	C(CC[6]HH)(CN[5]HH)(H)2	117.5740	0.000	1	117.5740	0.000	1	117.5740	0.000	1	116.3655	2.921	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:C-4:	C[5]-3:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CC[5]HH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(CCHH)(CH3)	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(CC[5]HH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(CCHH)(CH3){3|C<4>,4|H<1>}	C(C[5]C[5]2)(CC[6]HH)(H)2	115.5550	0.000	1	115.5550	0.000	1	115.5550	0.000	1	116.1550	0.720	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6]-4:C[6]-4:C-4:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6a]C[6]2)(CC[6a]HH)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6a]C[6]2)(CC[6a]HH)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CCHH){1|C<4>,3|C<3>,5|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	116.7550	0.000	1	116.7550	0.000	1	116.7550	0.000	1	116.1550	0.720	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CH3)(H)2	C[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[5,6]C[6]C)(CH3)(H)2	C[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(CCHH)2{1|Pt<5>,1|C<4>,2|H<1>,3|C<3>}	C(CC[6]HH)(H)3	116.4630	1.155	2	116.4630	1.335	2	116.4630	1.335	2	116.0241	1.186	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[5a,6]C[6]C)(CH3)(H)2	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[5a,6]C[6]C)(CH3)(H)2	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CCHH)2{1|C<4>,2|H<1>,3|C<3>}	C(CC[6]HH)(H)3	115.0450	0.809	2	115.8785	1.017	6	115.8785	1.017	6	116.0241	1.186	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[5a,6]C[6]C)(CH3)(H)2	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[5a,6]C[6]C)(CH3)(H)2	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CCHH)2{2|H<1>,4|C<3>}	C(CC[6]HH)(H)3	115.8560	0.857	2	115.8785	1.017	6	115.8785	1.017	6	116.0241	1.186	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[5a,6]C[6]C)(CH3)(H)2	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[5a,6]C[6]C)(CH3)(H)2	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CCHH)2{3|C<3>,3|H<1>}	C(CC[6]HH)(H)3	116.7345	0.917	2	115.8785	1.017	6	115.8785	1.017	6	116.0241	1.186	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]C)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6,6a]C[6]C)(CH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCHH)2{1|C<4>,1|H<1>,3|C<3>}	C(CC[6]HH)(H)3	116.1900	0.000	1	116.1900	0.000	1	116.1900	0.000	1	116.0241	1.186	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCHH)2{2|C<3>,2|H<1>}	C(CC[6]HH)(H)3	116.3445	2.542	2	116.3445	6.462	2	115.9815	2.422	4	116.0241	1.186	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(CCHH)2{2|C<4>,2|H<1>}	C(CC[6]HH)(H)3	115.2460	0.000	1	115.2460	0.000	1	115.9815	2.422	4	116.0241	1.186	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(CC[6a]HH)(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(CC[6a]HH)(CCHH){2|C<4>,2|H<1>}	C(CC[6]HH)(H)3	115.9910	0.000	1	115.9910	0.000	1	115.9815	2.422	4	116.0241	1.186	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-3:C[6]-4:C-4:C-4:	C-4:C-2:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]C[5,6]O[5])(C[6]C[6a]N[6]H)(CCHH)2	C(CC[6]HH)(CN)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]C[5,6]O[5])(C[6]C[6a]N[6]H)(CCHH)2{2|C<4>,4|C<3>}	C(CC[6]HH)(CN)(H)2	116.2435	1.645	2	116.2435	2.707	2	116.2435	2.707	2	116.2435	2.707	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-3:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(COO)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CH)(CCHH)(CH3){3|C<4>,4|H<1>}	C(CC[6]HH)(COO)(H)2	113.0030	0.000	1	113.0030	0.000	1	113.0030	0.000	1	117.0121	3.182	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[5a,6]C[6]C)(CCHH)(H)2	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CCHH)2	C(CC[6]HH)(CNO)(H)2	C(C[6]C[5a,6]C[6]C)(CCHH)(H)2	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CCHH)2{1|C<4>,2|H<1>,3|C<3>}	C(CC[6]HH)(CNO)(H)2	118.1370	0.000	1	118.1370	0.000	1	118.1370	0.000	1	117.0121	3.182	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[5,6,6]C[6])(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[5,6,6]C[6])(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(CC[6]HH)(COO)(H)2	116.5530	0.000	1	116.5530	0.000	1	116.7750	0.443	4	117.0121	3.182	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(CCHH)(CH3){1|O<1>,2|H<1>,3|C<4>}	C(CC[6]HH)(COO)(H)2	116.3900	0.020	2	116.3900	0.000	2	116.7750	0.443	4	117.0121	3.182	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(CCHH)(CHHO)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(CCHH)(CHHO){3|C<4>,4|H<1>}	C(CC[6]HH)(COO)(H)2	117.7670	0.000	1	117.7670	0.000	1	116.7750	0.443	4	117.0121	3.182	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCHH)(CH3)	C(CC[6]HH)(CNO)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCHH)(CH3){1|Mn<8>,2|C<4>,2|H<1>}	C(CC[6]HH)(CNO)(H)2	116.8240	0.000	1	116.8240	0.000	1	118.1880	1.252	5	117.0121	3.182	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6,6]C)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6,6]C)(C[6]C[6]CH)(CCHH)(CH3){2|C<4>,2|H<1>}	C(CC[6]HH)(CCC)(H)2	119.3480	0.000	2	119.3480	0.000	2	118.1880	1.252	5	117.0121	3.182	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6,6]O)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6,6]O)(C[6]C[6]CH)(CCHH)(CH3){2|C<4>,3|H<1>}	C(CC[6]HH)(CCC)(H)2	117.7100	0.000	2	117.7100	0.000	2	118.1880	1.252	5	117.0121	3.182	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6]-4:C[6]-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6a]C[6]2)(CCHH)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CCHH)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6a]C[6]2)(CCHH)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CCHH){1|C<4>,2|C<3>,6|H<1>}	C(CC[6]HH)(COO)(H)2	114.9650	0.000	1	114.9650	0.000	1	114.9650	0.000	1	117.0121	3.182	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-3:C[6]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(CH3)	C(C[5]C[5]2C)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]C)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(CH3){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5]2C)(CC[6]HH)(H)2	116.5490	0.000	1	116.7845	0.111	2	116.7845	0.111	2	117.4162	1.898	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-3:C[6]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(CH3)	C(C[5]C[5]2C)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]C)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(CH3){1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5]2C)(CC[6]HH)(H)2	117.0200	0.000	1	116.7845	0.111	2	116.7845	0.111	2	117.4162	1.898	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[6]C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)2	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6,6a]C[6]C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)2{1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C(CC[6]HH)(CH3)(H)2	117.0695	0.655	4	117.0695	0.429	4	117.2516	3.072	7	117.4162	1.898	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[6]C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(CCHH)(CH3)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6a]C[6]C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(CCHH)(CH3){2|H<1>,5|C<3>}	C(CC[6]HH)(CCHH)(H)2	115.8240	0.313	2	115.8240	0.098	2	117.2516	3.072	7	117.4162	1.898	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[6]C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6a]C[6]C)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCHH)2{1|C<4>,1|H<1>,3|C<3>}	C(CC[6]HH)(CCHH)(H)2	120.8350	0.000	1	120.8350	0.000	1	117.2516	3.072	7	117.4162	1.898	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:C-4:	C-4:N-4:H-1:H-1:	C(C[6]C[6,6a]C[6]C)(CHHN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(CH3)	C(CC[6]HH)(NCCH)(H)2	C(C[6]C[6,6a]C[6]C)(CHHN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(CH3){2|C<3>,2|C<4>,2|H<1>}	C(CC[6]HH)(NCCH)(H)2	117.4910	0.731	2	117.4910	0.535	2	117.4910	0.535	2	117.4162	1.898	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[5,6]-3:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]N[5,6]C[6]C)(CCHH)(H)2	C[6](N[5,6]Si[5,5,6]N[5])(C[6]C[6]CH)(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]N[5,6]C[6]C)(CCHH)(H)2	C[6](N[5,6]Si[5,5,6]N[5])(C[6]C[6]CH)(CCHH)2{1|C<3>,1|N<3>,2|C<4>,2|O<2>}	C(CC[6]HH)(CCHH)(H)2	118.5490	0.356	2	118.5490	0.127	2	118.5490	0.127	2	117.4162	1.898	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	3:4:4:4:	4:4:4:2:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:C-4:	C-4:C-4:C-4:O-2:	C(C[6]C[6,6a]C[6]C)(CCCO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCHH)(CH3)	C(CC[6]HH)(CH3)2(OH)	C(C[6]C[6,6a]C[6]C)(CCCO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCHH)(CH3){1|C<4>,1|H<1>,3|C<3>}	C(CC[6]HH)(CH3)2(OH)	122.6920	0.000	1	122.6920	0.000	1	122.6920	0.000	1	122.6920	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:2:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[3]-4:S[6]-2:S[6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[3]S[6]2)(CH3)(H)2	C[6](C[3]C[3]2H)(S[6]C[6])2(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[3]S[6]2)(CH3)(H)2	C[6](C[3]C[3]2H)(S[6]C[6])2(CCHH){1|C<3>,2|C<4>,6|H<1>}	C(CC[6]HH)(H)3	114.8270	0.000	1	114.8270	0.000	1	114.8270	0.000	1	114.8270	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:2:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[4]-4:O[6]-2:O[6]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[4]O[6]2)(CCHH)(H)2	C[6](C[4]C[4,6]C[4]O)(O[6]C[6])2(CCHH)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[4]O[6]2)(CCHH)(H)2	C[6](C[4]C[4,6]C[4]O)(O[6]C[6])2(CCHH){1|C<3>,3|C<4>,6|H<1>}	C(CC[6]HH)(CCHH)(H)2	116.3290	0.000	1	116.3290	0.000	1	116.6530	0.676	3	116.6530	0.676	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:2:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[4]-4:O[6]-2:O[6]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[4]O[6]2)(CCHH)(H)2	C[6](C[4]C[4,6a]C[4]O)(O[6]C[6])2(CCHH)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[4]O[6]2)(CCHH)(H)2	C[6](C[4]C[4,6a]C[4]O)(O[6]C[6])2(CCHH){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)(H)2	116.8150	1.093	2	116.8150	1.195	2	116.6530	0.676	3	116.6530	0.676	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[3,6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[3,6]O[6]H)(CC[6a]HH)(H)2	C[6](C[3,6]C[3,6]C[3]H)(O[6]C[6])(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[3,6]O[6]H)(CC[6a]HH)(H)2	C[6](C[3,6]C[3,6]C[3]H)(O[6]C[6])(CCHH)(H){2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	115.6120	0.000	1	115.6120	0.000	1	115.6120	0.000	1	113.7510	2.158	15	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCHH)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	112.7410	3.035	2	112.7410	9.211	2	113.4717	2.030	12	113.7510	2.158	15	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6]CC)(O[6]C[6])(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6]CC)(O[6]C[6])(CCHH)(H){1|C<4>,2|H<1>,2|O<2>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	112.5380	0.000	1	112.5380	0.000	1	113.4717	2.030	12	113.7510	2.158	15	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|C<4>,2|O<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	114.5913	0.705	3	114.5913	0.497	3	113.4717	2.030	12	113.7510	2.158	15	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|Br<1>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	113.2800	0.000	1	113.4370	1.615	4	113.4717	2.030	12	113.7510	2.158	15	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	112.5940	0.049	2	113.4370	1.615	4	113.4717	2.030	12	113.7510	2.158	15	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	115.2800	0.000	1	113.4370	1.615	4	113.4717	2.030	12	113.7510	2.158	15	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6a]C[6]O)(O[6]C[6])(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6a]C[6]O)(O[6]C[6])(CCHH)(H){2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	112.2730	0.000	1	112.2730	0.000	1	113.4717	2.030	12	113.7510	2.158	15	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]S[6]HH)(O[6]C[6])(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6](C[6]S[6]HH)(O[6]C[6])(CCHH)(H){1|C<3>,1|N<2>,1|O<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	113.8450	0.000	1	113.8450	0.000	1	113.4717	2.030	12	113.7510	2.158	15	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	N[5a]-3:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CN[5a]HH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C(N[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CN[5a]HH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|H<1>,1|O<2>,3|C<4>}	C(N[5a]C[5a]2)(CC[6]HH)(H)2	114.4965	1.539	2	114.4965	2.370	2	114.4965	2.370	2	113.7510	2.158	15	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	3:4:2:1:	C[6]-4:C-4:H-1:I-1:	C[3x6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C(C[6]C[3x6]O[6]H)(CC[6a]HO)(H)(I)	C[6](C[3x6]C[4,6,6]C[3x6]C)(O[6]C[6])(CCHI)(H)	C(C[6a]C[6a]2)(CC[6]HI)(OC)(H)	C(C[6]C[3x6]O[6]H)(CC[6a]HO)(H)(I)	C[6](C[3x6]C[4,6,6]C[3x6]C)(O[6]C[6])(CCHI)(H){1|O<2>,2|H<1>,5|C<4>}	C(C[6a]C[6a]2)(CC[6]HI)(OC)(H)	117.7320	0.000	1	117.7320	0.000	1	117.7320	0.000	1	117.7320	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]O[6]H)(CH3)(H)2	C[6](C[5,6]C[5,6a]C[5]C[6])(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[5,6]O[6]H)(CH3)(H)2	C[6](C[5,6]C[5,6a]C[5]C[6])(O[6]C[6])(CCHH)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C(CC[6]HH)(H)3	112.8720	0.000	1	112.8720	0.000	1	112.8720	0.000	1	114.0227	2.042	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]O[6]H)(CH3)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[6]HH)(H)3	113.8195	0.880	2	114.0110	0.784	4	114.0818	0.613	5	114.0227	2.042	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]O[6]H)(CH3)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|O<1>,1|O<2>,2|C<4>}	C(CC[6]HH)(H)3	114.2025	1.196	2	114.0110	0.784	4	114.0818	0.613	5	114.0227	2.042	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]O[6]H)(CH3)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]HH)(H)3	114.3650	0.000	1	114.3650	0.000	1	114.0818	0.613	5	114.0227	2.042	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:S[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]S[6]H)(CH3)(H)2	C[6](C[6]S[6]CH)(S[6]C[5,6])(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]S[6]H)(CH3)(H)2	C[6](C[6]S[6]CH)(S[6]C[5,6])(CCHH)(H){1|C<3>,1|S<2>}	C(CC[6]HH)(H)3	114.3288	1.938	5	114.3288	3.757	5	114.0885	2.743	13	114.0227	2.042	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:S[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]S[6]H)(CH3)(H)2	C[6](C[6]S[6]HH)(S[6]C[5,6])(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]S[6]H)(CH3)(H)2	C[6](C[6]S[6]HH)(S[6]C[5,6])(CCHH)(H){1|C<3>,1|S<2>}	C(CC[6]HH)(H)3	113.9384	1.577	8	113.9384	2.488	8	114.0885	2.743	13	114.0227	2.042	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(H)2	C[6](C[6]C[6]CC)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(OSi)(H)2	C(C[6]C[6]O[6]H)(CHHO)(H)2	C[6](C[6]C[6]CC)(O[6]C[6])(CCHH)(H){1|C<3>,2|O<1>}	C(CC[6]HH)(OSi)(H)2	114.0605	0.357	2	114.0605	0.128	2	113.1088	1.284	12	113.1088	1.284	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(OC)(H)2	C(C[6]C[6]O[6]H)(CHHO)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){2|C<4>,3|H<1>}	C(CC[6]HH)(OC)(H)2	112.6500	0.000	1	112.6500	0.000	1	113.1088	1.284	12	113.1088	1.284	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(OC)(H)2	C(C[6]C[6]O[6]H)(CHHO)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|C<2>,1|C<4>,1|H<1>,1|O<1>}	C(CC[6]HH)(OC)(H)2	112.8715	0.054	2	112.7947	2.165	6	113.1088	1.284	12	113.1088	1.284	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(OC)(H)2	C(C[6]C[6]O[6]H)(CHHO)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[6]HH)(OC)(H)2	112.7450	0.000	1	112.7947	2.165	6	113.1088	1.284	12	113.1088	1.284	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(OC)(H)2	C(C[6]C[6]O[6]H)(CHHO)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){2|C<4>,3|H<1>}	C(CC[6]HH)(OC)(H)2	112.7600	2.324	3	112.7947	2.165	6	113.1088	1.284	12	113.1088	1.284	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(H)2	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(H)	C(CC[6]HH)(OC)(H)2	C(C[6]C[6]O[6]H)(CHHO)(H)2	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(H){2|C<4>,3|H<1>}	C(CC[6]HH)(OC)(H)2	113.0780	0.000	1	113.0780	0.000	1	113.1088	1.284	12	113.1088	1.284	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(H)2	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(OH)(H)2	C(C[6]C[6]O[6]H)(CHHO)(H)2	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C(CC[6]HH)(OH)(H)2	112.8730	0.000	1	113.3440	0.444	2	113.1088	1.284	12	113.1088	1.284	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(H)2	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(OH)(H)2	C(C[6]C[6]O[6]H)(CHHO)(H)2	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(CCHH)(H){1|H<1>,1|P<4>,4|C<3>}	C(CC[6]HH)(OH)(H)2	113.8150	0.000	1	113.3440	0.444	2	113.1088	1.284	12	113.1088	1.284	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:2:2:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:O[6]-2:C-4:H-1:	C-4:S-2:S-2:H-1:	C(C[6]C[5,6]O[6]H)(CHSS)(H)2	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[5,6])(CCHH)(H)	C(CC[6]HH)(SC[6a])2(H)	C(C[6]C[5,6]O[6]H)(CHSS)(H)2	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[5,6])(CCHH)(H){2|C<4>,2|H<1>,2|O<2>}	C(CC[6]HH)(SC[6a])2(H)	113.0330	0.000	1	113.0330	0.000	1	113.0330	0.000	1	113.0330	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:2:3:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:C-3:H-1:	C(C[6]C[6]O[6]H)(CCHO)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(OC[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CCHO)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|H<1>,2|C<4>,2|O<2>}	C(CC[6]HH)(OC[6])(CCH)(H)	113.2070	0.000	1	113.2070	0.000	1	113.2070	0.000	1	113.2070	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|C<3>,2|O<1>}	C(CC[6]HH)(CCC)(H)2	110.0060	0.000	1	115.2433	20.585	3	114.9581	7.685	7	114.9581	7.685	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|C<4>,2|O<1>}	C(CC[6]HH)(CCC)(H)2	117.8620	0.161	2	115.2433	20.585	3	114.9581	7.685	7	114.9581	7.685	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]CO)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]CO)(O[6]C[6])(CCHH)(H){1|C<3>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCC)(H)2	113.3120	0.000	1	113.3120	0.000	1	114.9581	7.685	7	114.9581	7.685	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(H)	C(CC[6]HH)(CNO)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]HH)(CNO)(H)2	114.1370	0.000	1	114.1370	0.000	1	114.9581	7.685	7	114.9581	7.685	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[6]HH)(CCH)(H)2	115.7640	0.116	2	115.7640	0.013	2	114.9581	7.685	7	114.9581	7.685	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:3:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[6]C[6]O[6]H)(CCHO)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCH)(OC)(H)	C(C[6]C[6]O[6]H)(CCHO)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|C<4>,2|O<1>}	C(CC[6]HH)(CCH)(OC)(H)	116.1590	0.000	1	116.1590	0.000	1	115.1267	1.654	3	115.1267	1.654	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:3:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[6]C[6]O[6]H)(CCHO)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCH)(OH)(H)	C(C[6]C[6]O[6]H)(CCHO)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|C<4>,2|O<1>}	C(CC[6]HH)(CCH)(OH)(H)	115.5350	0.000	1	115.5350	0.000	1	115.1267	1.654	3	115.1267	1.654	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:3:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[6]C[6]O[6]H)(CCHO)(H)2	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCHH)(H)	C(CC[6]HH)(CCH)(OH)(H)	C(C[6]C[6]O[6]H)(CCHO)(H)2	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCH)(OH)(H)	113.6860	0.000	1	113.6860	0.000	1	115.1267	1.654	3	115.1267	1.654	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:3:3:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:O[6]-2:C-4:H-1:	C-4:C-3:C-3:H-1:	C(C[6]C[5,6]O[6]H)(CCCH)(H)2	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[5,6])(CCHH)(H)	C(CC[6]HH)(COO)2(H)	C(C[6]C[5,6]O[6]H)(CCCH)(H)2	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[5,6])(CCHH)(H){2|C<4>,2|H<1>,2|O<2>}	C(CC[6]HH)(COO)2(H)	112.0570	0.000	1	112.0570	0.000	1	112.0570	0.000	1	112.0570	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:3:3:3:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-3:C-3:C-3:	C(C[6]C[6]O[6]H)(CC3)(H)2	C[6](C[6]C[6]CC)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(COO)3	C(C[6]C[6]O[6]H)(CC3)(H)2	C[6](C[6]C[6]CC)(O[6]C[6])(CCHH)(H){1|C<4>,1|O<1>,2|H<1>}	C(CC[6]HH)(COO)3	115.0330	0.000	1	115.0330	0.000	1	115.0330	0.000	1	115.0330	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]O[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(CCHH)(H)	C(CC[6]HH)(CCHN)(H)2	C(C[6]C[5,6]O[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(CCHH)(H){1|O<2>,2|H<1>,3|C<4>}	C(CC[6]HH)(CCHN)(H)2	114.0320	1.078	2	114.0320	1.161	2	114.0320	1.161	2	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]O[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6]O[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCHH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C(CC[6]HH)(CCHH)(H)2	116.2120	0.000	1	116.2120	0.000	1	118.2470	8.282	2	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]O[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6a]C[6,6]H)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6]O[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6a]C[6,6]H)(O[6]C[6])(CCHH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(CC[6]HH)(CCHH)(H)2	120.2820	0.000	1	120.2820	0.000	1	118.2470	8.282	2	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6,6]HH)(N[6]S[6])(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6,6]HH)(N[6]S[6])(CCHH)(H){1|C<4>,1|H<1>,1|N<3>,2|O<1>}	C(CC[6]HH)(CH3)(H)2	115.0455	0.473	2	115.0455	0.224	2	115.0455	0.224	2	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[5,6]HI)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[5,6]HI)(O[6]C[6])(CCHH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(CC[6]HH)(CCHH)(H)2	113.8105	0.009	2	113.8105	0.000	2	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6,6a]FH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CClHH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6,6a]FH)(O[6]C[6])(CCHH)(H){1|O<1>,2|C<3>}	C(CC[6]HH)(CClHH)(H)2	112.7770	0.000	1	112.7770	0.000	1	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6,6a]HH)(O[6]C[6,6])(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6,6a]HH)(O[6]C[6,6])(CCHH)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[6]HH)(CCHH)(H)2	114.9620	0.000	1	114.9620	0.000	1	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6,6a]HO)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6,6a]HO)(O[6]C[6])(CCHH)(H){1|N<2>,2|C<3>}	C(CC[6]HH)(CH3)(H)2	115.0040	0.000	1	115.0040	0.000	1	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCCH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(CC[6]HH)(CCCH)(H)2	114.2950	2.052	4	114.2950	4.212	4	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)2(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|C<4>,2|H<1>,2|O<2>}	C(CC[6]HH)2(H)2	112.9550	0.262	2	112.9550	0.068	2	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]CH)(O[6]P[6])(CCHH)(H)	C(CC[6]HH)2(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]CH)(O[6]P[6])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,1|S<4>}	C(CC[6]HH)2(H)2	115.7150	0.000	1	115.7150	0.000	1	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]CO)(O[6]C[5,6])(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]CO)(O[6]C[5,6])(CCHH)(H){1|H<1>,1|O<2>,2|C<3>}	C(CC[6]HH)(CCHH)(H)2	115.0023	2.793	3	115.0023	7.803	3	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]CO)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]CO)(O[6]C[6])(CCHH)(H){1|H<1>,1|O<2>,2|C<3>}	C(CC[6]HH)(CCHH)(H)2	111.8230	0.000	1	111.8230	0.000	1	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]ClH)(O[6]C[6,6])(CCHH)(H)	C(CC[6]HH)(CCCH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]ClH)(O[6]C[6,6])(CCHH)(H){1|H<1>,2|C<4>,2|O<2>}	C(CC[6]HH)(CCCH)(H)2	112.9810	0.000	1	112.9810	0.000	1	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(H){1|C<3>,1|N<3>,3|H<1>}	C(CC[6]HH)(CCHH)(H)2	115.3875	0.859	2	115.3875	0.738	2	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C(CC[5]CH)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|C<3>,1|H<1>,1|O<1>}	C(CC[5]CH)(CC[6]HH)(H)2	114.0020	0.000	1	114.0020	0.000	1	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCCH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|H<1>,2|C<4>,2|O<2>}	C(CC[6]HH)(CCCH)(H)2	115.4000	0.000	2	115.4000	0.000	2	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){2|H<1>,3|C<4>}	C(CC[6]HH)(CCHH)(H)2	113.9790	0.000	1	113.9790	0.000	1	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(O[6]N[6,6])(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(O[6]N[6,6])(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(CC[6]HH)(CH3)(H)2	113.3280	0.000	1	113.3280	0.000	1	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HI)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HI)(O[6]C[6])(CCHH)(H){1|N<3>,1|O<1>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	113.8960	0.573	2	113.8960	0.328	2	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCCO)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]HH)(CCCO)(H)2	116.8900	0.000	1	116.8900	0.000	1	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HS)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HS)(O[6]C[6])(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)(H)2	113.7920	0.000	1	113.7920	0.000	1	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HS)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CHHO)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]C[6]HS)(O[6]C[6])(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CHHO)(H)2	114.3450	0.000	1	114.3450	0.000	1	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]O[6]CH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)2	C[6](C[6]O[6]CH)(O[6]C[6])(CCHH)(H){1|O<2>,2|C<4>}	C(CC[6]HH)(CCHH)(H)2	113.3050	0.000	1	113.3050	0.000	1	114.2663	2.147	30	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[5]HH)(H)2	C[6](C[6]C[5,6]HH)(O[6]C[6])(CCHH)(H)	C(C[5]C[5,6]N[5]H)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[5]HH)(H)2	C[6](C[6]C[5,6]HH)(O[6]C[6])(CCHH)(H){1|O<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]N[5]H)(CC[6]HH)(H)2	115.7140	0.453	2	115.7140	0.205	2	115.7140	0.205	2	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[6]HH)(H)2	C[6](C[6]C[6,6]CH)(O[6]C[6])(CCHH)(H)	C(C[6]C[6]O[6]C)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[6]HH)(H)2	C[6](C[6]C[6,6]CH)(O[6]C[6])(CCHH)(H){1|C<4>,1|O<1>,2|O<2>}	C(C[6]C[6]O[6]C)(CC[6]HH)(H)2	115.0590	0.000	1	115.0590	0.000	1	114.1569	1.338	9	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[6]HH)(H)2	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCHH)(H)	C(C[6]C[5,6]C[6,6]O)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[6]HH)(H)2	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[5,6]C[6,6]O)(CC[6]HH)(H)2	116.2620	0.000	1	116.2620	0.000	1	114.1569	1.338	9	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[6]HH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[6]HH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	113.9350	0.686	6	113.9350	0.471	6	114.1569	1.338	9	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[6]HH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H)	C(C[6]C[6]O[6]C)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[6]HH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]O[6]C)(CC[6]HH)(H)2	112.4810	0.000	1	112.4810	0.000	1	114.1569	1.338	9	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	S-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHS)(H)2	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCHH)(H)	C(SC[5a]OO)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CHHS)(H)2	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C(SC[5a]OO)(CC[6]HH)(H)2	113.1200	0.000	1	113.1200	0.000	1	113.1200	0.000	1	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:I-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(H)(I)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHI)(H)	C(CC[6]HI)(CCHH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(H)(I)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHI)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C(CC[6]HI)(CCHH)(H)2	117.5790	0.000	1	117.5790	0.000	1	117.5790	0.000	1	114.5342	2.686	49	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]H)(CCHO)(H)2	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCHH)(OH)(H)	C(C[6]C[6]O[6]H)(CCHO)(H)2	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CCHH)(H){1|O<1>,2|C<3>}	C(CC[6]HH)(CCHH)(OH)(H)	115.1960	0.000	1	115.1960	0.000	1	114.4369	1.721	7	114.7134	1.828	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]H)(CCHO)(H)2	C[6](C[6]C[6]CH)(O[6]C[6,6])(CCHH)(H)	C(CC[6]HH)(CCHH)(OH)(H)	C(C[6]C[6]O[6]H)(CCHO)(H)2	C[6](C[6]C[6]CH)(O[6]C[6,6])(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(CC[6]HH)(CCHH)(OH)(H)	114.0357	1.040	3	114.0357	1.081	3	114.4369	1.721	7	114.7134	1.828	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]H)(CCHO)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCHH)(OH)(H)	C(C[6]C[6]O[6]H)(CCHO)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){2|C<4>,3|H<1>}	C(CC[6]HH)(CCHH)(OH)(H)	114.5850	1.876	3	114.5850	3.521	3	114.4369	1.721	7	114.7134	1.828	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[3]-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]H)(CC[3]HO)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C(C[3]C[3]2H)(CC[6]HH)(OC)(H)	C(C[6]C[6]O[6]H)(CC[3]HO)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[3]C[3]2H)(CC[6]HH)(OC)(H)	115.6815	1.372	2	115.6815	1.884	2	115.6815	1.884	2	114.7134	1.828	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:3:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(CCCH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCHH)(CHH)(H)	C(C[6]C[6]O[6]H)(CCCH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H){2|C<4>,3|H<1>}	C(CC[6]HH)(CCHH)(CHH)(H)	116.4870	0.000	1	116.4870	0.000	1	116.4870	0.000	1	116.4870	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:3:3:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:C-3:C-3:	C(C[6]C[6]O[6]H)(CC3)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCHH)(COO)2	C(C[6]C[6]O[6]H)(CC3)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H){1|C<4>,2|H<1>,2|O<2>}	C(CC[6]HH)(CCHH)(COO)2	116.8180	0.000	1	116.8180	0.000	1	116.8180	0.000	1	116.8180	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:O[6]-2:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[5,6]O[6]H)(CCCH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCHH)(CH3)(H)	C(C[6]C[5,6]O[6]H)(CCCH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(CCHH)(H){1|O<1>,1|O<2>,5|C<4>}	C(CC[6]HH)(CCHH)(CH3)(H)	115.6560	0.600	2	115.6560	0.360	2	115.6560	0.360	2	115.2599	0.689	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]O[6]H)(CCCH)(H)2	C[6](C[6]C[6]BrH)(O[6]C[6])(CCHH)(H)	C(CC[6a]HN)(CC[6]HH)(CCCH)(H)	C(C[6]C[6]O[6]H)(CCCH)(H)2	C[6](C[6]C[6]BrH)(O[6]C[6])(CCHH)(H){1|C<4>,1|O<1>,2|H<1>}	C(CC[6a]HN)(CC[6]HH)(CCCH)(H)	115.1980	0.000	1	115.1980	0.000	1	115.1278	0.809	6	115.2599	0.689	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]O[6]H)(CCCH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6]O[6]H)(CCCH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]HH)(CH3)2(H)	114.4100	0.000	1	114.4385	0.002	2	115.1278	0.809	6	115.2599	0.689	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]O[6]H)(CCCH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6]O[6]H)(CCCH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|C<4>,1|N<2>,2|H<1>}	C(CC[6]HH)(CH3)2(H)	114.4670	0.000	1	114.4385	0.002	2	115.1278	0.809	6	115.2599	0.689	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]O[6]H)(CCCH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(CCHN)(CH3)(H)	C(C[6]C[6]O[6]H)(CCCH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCHN)(CH3)(H)	115.5640	1.121	3	115.5640	1.258	3	115.1278	0.809	6	115.2599	0.689	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:2:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:O[6]-2:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]O[6]O)(CH3)(H)2	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6a])(CCHH)(OC)	C(CC[6]HH)(H)3	C(C[6]C[5,6]O[6]O)(CH3)(H)2	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6a])(CCHH)(OC){1|H<1>,2|C<3>,2|C<4>}	C(CC[6]HH)(H)3	114.3300	0.000	1	114.3300	0.000	1	114.3300	0.000	1	114.9436	0.298	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:2:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-2:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]O)(CH3)(H)2	C[6](C[6]C[6]HH)(N[6]C[6])(CCHH)(OH)	C(CC[6]HH)(H)3	C(C[6]C[6]N[6]O)(CH3)(H)2	C[6](C[6]C[6]HH)(N[6]C[6])(CCHH)(OH){1|C<3>,1|S<2>,2|H<1>}	C(CC[6]HH)(H)3	114.6180	0.000	1	114.6180	0.000	1	114.6180	0.000	1	114.9436	0.298	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:2:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]O)(CH3)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(OH)	C(CC[6]HH)(H)3	C(C[6]C[6]O[6]O)(CH3)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(OH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(CC[6]HH)(H)3	115.5200	0.000	2	115.5200	0.000	2	115.2567	0.208	3	114.9436	0.298	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:2:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]O)(CH3)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(OC)	C(CC[6]HH)(H)3	C(C[6]C[6]O[6]O)(CH3)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(OC){1|C<4>,4|H<1>}	C(CC[6]HH)(H)3	114.7300	0.000	1	114.7300	0.000	1	115.2567	0.208	3	114.9436	0.298	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]O)(CCHH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(OC)	C(CC[6]HH)(CCHO)(H)2	C(C[6]C[6]O[6]O)(CCHH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(OC){2|C<4>,3|H<1>}	C(CC[6]HH)(CCHO)(H)2	115.6070	0.000	1	115.6070	0.000	1	115.6070	0.000	1	115.6070	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:2:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:O-2:	C-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]O)(CCHO)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(OH)	C(CC[6]HH)(CCHH)(OH)(H)	C(C[6]C[6]O[6]O)(CCHO)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(OH){2|H<1>,3|C<4>}	C(CC[6]HH)(CCHH)(OH)(H)	109.0730	0.000	1	109.0730	0.000	1	111.3865	10.705	2	111.3865	10.705	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:2:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:O-2:	C-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]O)(CCHO)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(OH)	C(CC[6]HH)(CCHH)(OH)(H)	C(C[6]C[6]O[6]O)(CCHO)(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(OH){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCHH)(OH)(H)	113.7000	0.000	1	113.7000	0.000	1	111.3865	10.705	2	111.3865	10.705	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]C)(CH3)(H)2	C[6](C[6]C[5,6]HH)(O[6]C[6])(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]O[6]C)(CH3)(H)2	C[6](C[6]C[5,6]HH)(O[6]C[6])(CCHH)2{1|O<1>,1|O<2>,2|C<4>}	C(CC[6]HH)(H)3	115.4825	1.674	2	115.4825	2.801	2	115.4517	1.404	3	115.4517	1.404	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]C)(CH3)(H)2	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCHH)(CH3)	C(CC[6]HH)(H)3	C(C[6]C[6]O[6]C)(CH3)(H)2	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(CC[6]HH)(H)3	115.3900	0.000	1	115.3900	0.000	1	115.4517	1.404	3	115.4517	1.404	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]C)(CHHO)(H)2	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(CH3)	C(CC[6]HH)(OC)(H)2	C(C[6]C[6]O[6]C)(CHHO)(H)2	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(CH3){2|H<1>,3|C<4>}	C(CC[6]HH)(OC)(H)2	113.4650	0.000	2	113.4650	0.000	2	114.5630	1.607	4	114.5630	1.607	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]C)(CHHO)(H)2	C[6](C[6]N[6]CH)(O[6]N[6])(CCHH)(CH3)	C(CC[6]HH)(OS)(H)2	C(C[6]C[6]O[6]C)(CHHO)(H)2	C[6](C[6]N[6]CH)(O[6]N[6])(CCHH)(CH3){1|C<3>,1|C<4>,1|S<4>}	C(CC[6]HH)(OS)(H)2	115.6610	0.000	2	115.6610	0.000	2	114.5630	1.607	4	114.5630	1.607	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:O[6]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]O[6]C)(CCHH)(H)2	C[6](C[6,6]C[3x6]C[6]H)(O[6]C[6,6a])(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]O[6]C)(CCHH)(H)2	C[6](C[6,6]C[3x6]C[6]H)(O[6]C[6,6a])(CCHH)(CH3){2|C<3>,2|C<4>,3|H<1>}	C(CC[6]HH)(CCH)(H)2	117.3140	1.162	2	117.3140	1.351	2	116.7990	1.031	5	117.0999	0.471	22	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:O[6]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]O[6]C)(CCHH)(H)2	C[6](C[6,6]C[3x6]C[6]H)(O[6]C[6])(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]O[6]C)(CCHH)(H)2	C[6](C[6,6]C[3x6]C[6]H)(O[6]C[6])(CCHH)(CH3){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C(CC[6]HH)(CCH)(H)2	117.1170	0.000	1	117.1170	0.000	1	116.7990	1.031	5	117.0999	0.471	22	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:O[6]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]O[6]C)(CCHH)(H)2	C[6](C[6,6]C[5,6,6]C[6]H)(O[6]C[6,6a])(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]O[6]C)(CCHH)(H)2	C[6](C[6,6]C[5,6,6]C[6]H)(O[6]C[6,6a])(CCHH)(CH3){2|C<3>,2|C<4>,3|H<1>}	C(CC[6]HH)(CCH)(H)2	115.3400	0.000	1	115.3400	0.000	1	116.7990	1.031	5	117.0999	0.471	22	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:O[6]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]O[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[5a,6])(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]O[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[5a,6])(CCHH)(CH3){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C(CC[6]HH)(CCH)(H)2	116.9100	0.000	1	116.9100	0.000	1	116.7990	1.031	5	117.0999	0.471	22	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CC[5]HH)(CCHH)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CC[5]HH)(CCHH){1|C<2>,1|H<1>,1|O<1>,1|O<2>}	C(CC[6]HH)(CCC)(H)2	115.9520	0.000	1	115.9520	0.000	1	117.1884	0.324	17	117.0999	0.471	22	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(CH3){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(CC[6]HH)(CCH)(H)2	118.1690	0.000	2	117.7560	0.227	4	117.1884	0.324	17	117.0999	0.471	22	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(CH3){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCH)(H)2	117.3430	0.000	2	117.7560	0.227	4	117.1884	0.324	17	117.0999	0.471	22	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(CH3){2|H<1>,3|C<4>}	C(CC[6]HH)(CCH)(H)2	117.1023	0.381	12	117.1023	0.145	12	117.1884	0.324	17	117.0999	0.471	22	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(CH3)	C(CC[5]CH)(CC[6]HH)(H)2	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(CH3){1|C<3>,1|C<4>,1|O<1>}	C(CC[5]CH)(CC[6]HH)(H)2	115.4440	0.000	1	115.4440	0.000	1	115.5393	2.276	11	116.9869	3.796	30	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]HI)(O[6]C[6])(CCHH)(CH3)	C(CC[6]HH)(CCHO)(H)2	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]HI)(O[6]C[6])(CCHH)(CH3){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCHO)(H)2	114.2860	0.000	1	114.2860	0.000	1	115.5393	2.276	11	116.9869	3.796	30	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(CH3)	C(CC[6]HH)(CCHO)(H)2	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(CH3){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]HH)(CCHO)(H)2	118.5070	0.000	1	118.5070	0.000	1	115.5393	2.276	11	116.9869	3.796	30	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(CH3)	C(CC[6]HH)(CBrCH)(H)2	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(CH3){1|O<1>,1|O<2>,2|H<1>}	C(CC[6]HH)(CBrCH)(H)2	113.8840	0.000	1	113.8840	0.000	1	115.5393	2.276	11	116.9869	3.796	30	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(CH3)	C(CC[6]HH)(CCHO)(H)2	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(CH3){1|O<1>,1|O<2>,2|H<1>}	C(CC[6]HH)(CCHO)(H)2	115.1197	1.354	3	115.6858	2.143	5	115.5393	2.276	11	116.9869	3.796	30	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(CH3)	C(CC[6]HH)(CCHO)(H)2	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(CH3){2|C<4>,3|H<1>}	C(CC[6]HH)(CCHO)(H)2	115.4170	0.000	1	115.6858	2.143	5	115.5393	2.276	11	116.9869	3.796	30	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(CH3)	C(CC[6]HH)(CCHO)(H)2	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(CH3){2|H<1>,3|C<4>}	C(CC[6]HH)(CCHO)(H)2	117.6530	0.000	1	115.6858	2.143	5	115.5393	2.276	11	116.9869	3.796	30	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]O[6]C)(CCHH)(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(CCHH)2{1|H<1>,1|S<4>,2|C<4>}	C(CC[6]HH)(CCHH)(H)2	115.1910	0.841	2	115.1910	0.708	2	115.5393	2.276	11	116.9869	3.796	30	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[3]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CC[3]HH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(CH3)	C(C[3]C[3]2H)(CC[6]HH)(H)2	C(C[6]C[6]O[6]C)(CC[3]HH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(CH3){1|C<4>,1|O<1>,2|H<1>}	C(C[3]C[3]2H)(CC[6]HH)(H)2	115.8490	0.000	1	115.8490	0.000	1	115.8490	0.000	1	116.9869	3.796	30	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[4]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CC[4]HH)(H)2	C[6](C[6]C[6,6]CH)(O[6]C[6,6a])(CCHH)(CH3)	C(C[4]C[4]2H)(CC[6]HH)(H)2	C(C[6]C[6]O[6]C)(CC[4]HH)(H)2	C[6](C[6]C[6,6]CH)(O[6]C[6,6a])(CCHH)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[4]C[4]2H)(CC[6]HH)(H)2	117.0465	2.345	2	117.0465	5.501	2	117.9726	3.035	16	116.9869	3.796	30	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[4]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CC[4]HH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6,6])(CCHH)(CH3)	C(C[4]C[4]2H)(CC[6]HH)(H)2	C(C[6]C[6]O[6]C)(CC[4]HH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6,6])(CCHH)(CH3){1|C<3>,1|C<4>,2|H<1>}	C(C[4]C[4]2H)(CC[6]HH)(H)2	117.6667	1.936	4	118.2676	2.770	13	117.9726	3.035	16	116.9869	3.796	30	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[4]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CC[4]HH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6,6])(CCHH)(CH3)	C(C[4]C[4]2H)(CC[6]HH)(H)2	C(C[6]C[6]O[6]C)(CC[4]HH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6,6])(CCHH)(CH3){1|C<3>,1|H<1>,2|C<4>}	C(C[4]C[4]2H)(CC[6]HH)(H)2	117.9488	1.970	5	118.2676	2.770	13	117.9726	3.035	16	116.9869	3.796	30	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[4]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CC[4]HH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6,6])(CCHH)(CH3)	C(C[4]C[4]2H)(CC[6]HH)(H)2	C(C[6]C[6]O[6]C)(CC[4]HH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6,6])(CCHH)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[4]C[4]2H)(CC[6]HH)(H)2	119.2157	0.492	3	118.2676	2.770	13	117.9726	3.035	16	116.9869	3.796	30	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[4]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CC[4]HH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6,6])(CCHH)(CH3)	C(C[4]C[4]2H)(CC[6]HH)(H)2	C(C[6]C[6]O[6]C)(CC[4]HH)(H)2	C[6](C[6]C[6]CH)(O[6]C[6,6])(CCHH)(CH3){2|C<3>,2|H<1>}	C(C[4]C[4]2H)(CC[6]HH)(H)2	119.4210	0.000	1	118.2676	2.770	13	117.9726	3.035	16	116.9869	3.796	30	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[4]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CC[4]HH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(CH3)	C(C[4]C[4,6,6]C[4]H)(CC[6]HH)(H)2	C(C[6]C[6]O[6]C)(CC[4]HH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(CH3){1|C<3>,1|C<4>,1|O<1>}	C(C[4]C[4,6,6]C[4]H)(CC[6]HH)(H)2	115.9900	0.000	1	115.9900	0.000	1	117.9726	3.035	16	116.9869	3.796	30	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CC[6]HH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(CH3)	C(C[6]C[6]O[6]H)(CC[6]HH)(H)2	C(C[6]C[6]O[6]C)(CC[6]HH)(H)2	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(CH3){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(CC[6]HH)(H)2	116.8930	0.000	1	116.8930	0.000	1	117.6320	1.092	2	116.9869	3.796	30	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CC[6]HH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(CH3)	C(C[6]C[6]O[6]H)(CC[6]HH)(H)2	C(C[6]C[6]O[6]C)(CC[6]HH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(CH3){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]O[6]H)(CC[6]HH)(H)2	118.3710	0.000	1	118.3710	0.000	1	117.6320	1.092	2	116.9869	3.796	30	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:3:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6a]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6a]C[6])(CH3)(H)2	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(C[6]O[6]O)(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6,6]C[6a]C[6])(CH3)(H)2	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(C[6]O[6]O)(CCHH){2|H<1>,6|C<3>}	C(CC[6]HH)(H)3	115.7140	0.000	1	115.7140	0.000	1	115.7140	0.000	1	114.9222	0.794	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:3:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]3)(CH3)(H)2	C[6](C[6]C[6]2H)(C[6]N[6]O)2(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6]3)(CH3)(H)2	C[6](C[6]C[6]2H)(C[6]N[6]O)2(CCHH){1|C<3>,2|C<4>,6|H<1>}	C(CC[6]HH)(H)3	114.5283	0.629	3	114.5283	0.396	3	114.5283	0.396	3	114.9222	0.794	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:3:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6a]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6a]C[6]2)(CH3)(H)2	C[6](C[6]C[5a,6]CH)(C[6a]C[6a]2)(C[6]O[6]O)(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6a]C[6]2)(CH3)(H)2	C[6](C[6]C[5a,6]CH)(C[6a]C[6a]2)(C[6]O[6]O)(CCHH){2|H<1>,4|C<3>}	C(CC[6]HH)(H)3	114.9493	1.470	3	114.9493	2.162	3	115.0002	1.108	5	114.9222	0.794	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:3:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6a]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6a]C[6]2)(CH3)(H)2	C[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(C[6]O[6]O)(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6a]C[6]2)(CH3)(H)2	C[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(C[6]O[6]O)(CCHH){3|H<1>,5|C<3>}	C(CC[6]HH)(H)3	115.0765	0.302	2	115.0765	0.091	2	115.0002	1.108	5	114.9222	0.794	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:3:4:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6a]-3:C[6]-3:C-4:	C-4:O-2:H-1:H-1:	C(C[6]C[5,6]C[6a]C[6])(CHHO)(H)2	C[6](C[5,6]C[5,6]O[5]H)(C[6a]C[6a]2)(C[6]C[6]O)(CCHH)	C(CC[6]HH)(OC)(H)2	C(C[6]C[5,6]C[6a]C[6])(CHHO)(H)2	C[6](C[5,6]C[5,6]O[5]H)(C[6a]C[6a]2)(C[6]C[6]O)(CCHH){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C(CC[6]HH)(OC)(H)2	117.9750	0.000	1	117.9750	0.000	1	117.9750	0.000	1	117.9750	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:3:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-3:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]O[6]O)(CC[6a]O)(CCHH)	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]O[6]O)(CC[6a]O)(CCHH){1|C<4>,2|H<1>}	C(CC[6]HH)(CC[6a]O)(H)2	116.8860	0.000	1	116.8860	0.000	1	116.8860	0.000	1	116.8860	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:3:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CC[6a]O)(CCHH)	C(CC[6a]HH)(CC[6]HH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CC[6a]O)(CCHH){4|C<3>}	C(CC[6a]HH)(CC[6]HH)(H)2	115.6450	0.000	1	115.6450	0.000	1	115.6450	0.000	1	115.6450	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	3:3:4:1:	C-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6a]-3:C[5a]-3:C-4:H-1:	C(CC[5a]C[6a]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHH)(H)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6]HH)(H)	C(CC[5a]C[6a]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHH)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6]HH)(H)	120.0930	0.000	1	120.0930	0.000	1	120.0930	0.000	1	120.0930	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[6]-4:C-4:F-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CC[6a]HH)(F)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCFH)(H)	C(C[6a]C[6a]2)(CC[6]FH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]HH)(F)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCFH)(H){1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]FH)(H)2	114.5640	0.000	1	114.5640	0.000	1	114.5640	0.000	1	113.1954	1.000	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CC[6a]HH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6]C)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[6a]HH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6]C)(CCHH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	112.8410	0.222	2	112.8410	0.049	2	112.8410	0.049	2	113.1954	1.000	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C[5]-3:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H)	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H){3|C<4>,5|H<1>}	C(C[5]C[5]2)(CC[6]HH)(H)2	114.2500	0.000	1	114.2500	0.000	1	114.2500	0.000	1	113.1954	1.000	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C[5a]-3:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[5a]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H)	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5a]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H){3|C<4>,4|H<1>}	C(C[5a]C[5a]2)(CC[6]HH)(H)2	114.4770	0.000	1	114.4770	0.000	1	114.4770	0.000	1	113.1954	1.000	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[6a]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H)	C(C[6a]C[6,6a]C[6a])(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[6a]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H){3|C<4>,4|H<1>}	C(C[6a]C[6,6a]C[6a])(CC[6]HH)(H)2	113.5770	0.000	1	112.7705	1.301	2	112.7705	1.301	2	113.1954	1.000	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[6a]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H)	C(C[6a]C[6,6a]C[6a])(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[6a]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H){3|C<4>,5|H<1>}	C(C[6a]C[6,6a]C[6a])(CC[6]HH)(H)2	111.9640	0.000	1	112.7705	1.301	2	112.7705	1.301	2	113.1954	1.000	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[5]-3:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[5]HH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCHH)(H)	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[5]HH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2)(CC[6]HH)(H)2	113.9230	0.000	1	113.9230	0.000	1	113.9230	0.000	1	113.1954	1.000	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHH)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	113.4060	0.000	1	113.4060	0.000	1	113.4060	0.000	1	113.1954	1.000	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6]CH)(N[6]C[6]S)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6]CH)(N[6]C[6]S)(CCHH)(H){1|Cl<1>,1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	111.8250	0.000	1	111.8250	0.000	1	112.1673	0.334	3	113.1954	1.000	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]HH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	112.3385	0.702	2	112.3385	0.493	2	112.1673	0.334	3	113.1954	1.000	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	3:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C[5]-3:C-4:C-4:H-1:	C(C[6]C[6,6]C[6]H)(CC[5]CH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H)	C(C[5]C[5]2)(CC[6]HH)(CHHN)(H)	C(C[6]C[6,6]C[6]H)(CC[5]CH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H){3|C<4>,5|H<1>}	C(C[5]C[5]2)(CC[6]HH)(CHHN)(H)	112.9950	0.000	1	112.9950	0.000	1	112.9950	0.000	1	112.9950	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]N[6,6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]N[6,6]O)(CCHH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(CC[6]HH)(H)3	114.3580	0.000	1	114.3580	0.000	1	114.5835	0.102	2	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)(H)2	C[6](C[5,6]N[5,6]O[5]H)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)(H)2	C[6](C[5,6]N[5,6]O[5]H)(C[6]C[6]C)(CCHH)(H){1|H<1>,3|C<4>}	C(CC[6]HH)(H)3	114.8090	0.000	1	114.8090	0.000	1	114.5835	0.102	2	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)(H)2	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]N[6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)(H)2	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]N[6]O)(CCHH)(H){1|C<3>,2|C<4>,2|H<1>,2|S<2>}	C(CC[6]HH)(H)3	114.0520	0.000	1	114.0520	0.000	1	114.0520	0.000	1	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:Cl-1:H-1:H-1:	C(C[6]C[6]2H)(CClHH)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(Cl)(H)2	C(C[6]C[6]2H)(CClHH)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]HH)(Cl)(H)2	114.3735	0.834	2	114.3735	0.695	2	115.0347	1.659	3	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:Cl-1:H-1:H-1:	C(C[6]C[6]2H)(CClHH)(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6,6]O)(CCHH)(H)	C(CC[6]HH)(Cl)(H)2	C(C[6]C[6]2H)(CClHH)(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6,6]O)(CCHH)(H){3|C<4>}	C(CC[6]HH)(Cl)(H)2	116.3570	0.000	1	116.3570	0.000	1	115.0347	1.659	3	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[5,6,6]HH)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[5,6,6]HH)(C[6]C[6]C)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(CC[6]HH)(H)3	113.9820	0.000	1	113.9820	0.000	1	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCHH)(H){1|C<3>,1|H<1>,2|C<4>}	C(CC[6]HH)(H)3	113.7910	0.000	1	113.7910	0.000	1	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[5]C[6]H)(C[6]N[6,6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[5]C[6]H)(C[6]N[6,6]O)(CCHH)(H){1|C<3>,2|C<4>,2|H<1>,2|S<2>}	C(CC[6]HH)(H)3	114.6240	0.000	1	114.6240	0.000	1	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]O)(CCHH)(H){1|S<2>,3|C<3>}	C(CC[6]HH)(H)3	114.8765	1.001	2	114.8765	1.001	2	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[5a]N[6]H)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[5a]N[6]H)(C[6]C[6]O)(CCHH)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(CC[6]HH)(H)3	112.0030	0.000	1	112.4835	0.462	2	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[5a]N[6]H)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[5a]N[6]H)(C[6]C[6]O)(CCHH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(CC[6]HH)(H)3	112.9640	0.000	1	112.4835	0.462	2	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HH)(H)3	113.3640	0.000	1	113.3640	0.000	1	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(CCHH)(H){2|C<3>}	C(CC[6]HH)(H)3	114.8400	0.518	2	114.8400	0.268	2	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(CCHH)(H){2|C<3>}	C(CC[6]HH)(H)3	114.1950	0.477	3	114.1950	0.228	3	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CCHH)(H){4|C<3>}	C(CC[6]HH)(H)3	112.4480	0.000	1	112.4480	0.000	1	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6,6a]HO)(C[6]O[6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6,6a]HO)(C[6]O[6]O)(CCHH)(H){2|C<3>}	C(CC[6]HH)(H)3	113.4950	0.000	1	113.4950	0.000	1	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]H)(CCHH)(H){2|C<3>,2|H<1>}	C(CC[6]HH)(H)3	112.9380	0.000	1	112.9380	0.000	1	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]HH)(H)3	114.3847	0.287	3	114.3847	0.082	3	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]CO)(C[6]N[6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]CO)(C[6]N[6]O)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]HH)(H)3	113.5580	0.000	1	113.5580	0.000	1	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]C)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]HH)(H)3	113.1650	0.000	1	113.1650	0.000	1	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(CCHH)(H){2|C<3>,2|C<4>,2|H<1>}	C(CC[6]HH)(H)3	114.0420	0.881	2	114.0420	0.776	2	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCHH)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C(CC[6]HH)(H)3	113.6250	0.000	1	113.9195	1.453	6	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]HH)(H)3	115.2890	0.000	1	113.9195	1.453	6	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCHH)(H){1|C<4>,2|H<1>,3|C<3>}	C(CC[6]HH)(H)3	113.9660	1.382	3	113.9195	1.453	6	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCHH)(H){2|C<3>,2|C<4>,3|H<1>}	C(CC[6]HH)(H)3	112.7050	0.000	1	113.9195	1.453	6	113.9002	0.849	29	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](C[6]C[6]CO)(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](C[6]C[6]CO)(N[6]C[6]C)(CCHH)(H){1|N<3>,2|O<1>}	C(CC[6]HH)(H)3	112.9330	0.000	1	112.9330	0.000	1	113.4805	0.655	4	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H){1|C<3>,1|H<1>,1|O<1>}	C(CC[6]HH)(H)3	113.9580	1.021	2	113.9580	1.043	2	113.4805	0.655	4	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCHH)(H){2|C<4>,3|H<1>}	C(CC[6]HH)(H)3	113.0730	0.000	1	113.0730	0.000	1	113.4805	0.655	4	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](N[6]C[6]CH)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](N[6]C[6]CH)(C[6]C[6]C)(CCHH)(H){1|H<1>,3|C<4>}	C(CC[6]HH)(H)3	114.9180	0.000	1	115.8230	1.638	2	115.2133	1.056	4	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](N[6]C[6]CH)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](N[6]C[6]CH)(C[6]C[6]C)(CCHH)(H){4|C<4>}	C(CC[6]HH)(H)3	116.7280	0.000	1	115.8230	1.638	2	115.2133	1.056	4	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](N[6]C[6a]C[6]H)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](N[6]C[6a]C[6]H)(C[6]C[6]C)(CCHH)(H){1|H<1>,2|C<3>,3|C<4>}	C(CC[6]HH)(H)3	114.6035	0.210	2	114.6035	0.044	2	115.2133	1.056	4	114.0977	1.025	43	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6,6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[5,6]C[6,6]H)(CHHO)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6])(CCHH)(H)	C(CC[6]HH)(OH)(H)2	C(C[6]C[5,6]C[6,6]H)(CHHO)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6])(CCHH)(H){1|C<3>,1|N<3>,1|O<1>,3|C<4>,3|H<1>}	C(CC[6]HH)(OH)(H)2	115.0740	0.000	1	115.0740	0.000	1	115.0740	0.000	1	113.7424	4.517	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CHHO)(H)2	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(OSi)(H)2	C(C[6]C[6,6]C[6]H)(CHHO)(H)2	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]H)(CCHH)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	C(CC[6]HH)(OSi)(H)2	109.3680	0.000	1	109.3680	0.000	1	111.7335	11.191	2	113.7424	4.517	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CHHO)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]H)(CCHH)(H)	C(CC[6]HH)(OC)(H)2	C(C[6]C[6,6]C[6]H)(CHHO)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]H)(CCHH)(H){1|C<3>,3|C<4>,3|H<1>}	C(CC[6]HH)(OC)(H)2	114.0990	0.000	1	114.0990	0.000	1	111.7335	11.191	2	113.7424	4.517	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[6]HO)(C[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(OH)(H)2	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[6]HO)(C[6]C[6]H)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]HH)(OH)(H)2	115.2650	0.000	1	115.2650	0.000	1	113.6267	2.158	3	113.7424	4.517	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6,6]O)(CCHH)(H)	C(CC[6]HH)(OH)(H)2	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6,6]O)(CCHH)(H){3|C<4>}	C(CC[6]HH)(OH)(H)2	112.8075	0.538	2	112.8075	0.290	2	113.6267	2.158	3	113.7424	4.517	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-2:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6a]C[6]H)(N[6]C[6,6a]C)(CCHH)(H)	C(CC[6]HH)(CN)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6a]C[6]H)(N[6]C[6,6a]C)(CCHH)(H){1|O<1>,4|C<3>}	C(CC[6]HH)(CN)(H)2	114.3570	0.000	1	114.3570	0.000	1	114.3570	0.000	1	113.7424	4.517	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]N[6]H)(CHHO)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(OC[6a])(H)2	C(C[6]C[6]N[6]H)(CHHO)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(OC[6a])(H)2	116.1610	0.000	1	116.1610	0.000	1	116.1610	0.000	1	113.7424	4.517	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:2:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:O-2:O-2:H-1:	C(C[6]C[6]2H)(CHOO)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(OC)2(H)	C(C[6]C[6]2H)(CHOO)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(CC[6]HH)(OC)2(H)	114.1320	0.000	1	114.1320	0.000	1	114.1320	0.000	1	114.1320	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(CC[6]HH)(CCO)(H)2	115.8340	0.000	1	115.8340	0.000	1	115.8340	0.000	1	113.4821	2.309	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H){1|O<2>,3|C<4>,4|H<1>}	C(CC[6]HH)(CCC)(H)2	112.5605	0.517	2	112.4520	0.169	3	112.6070	0.209	4	113.4821	2.309	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H){3|C<4>,5|H<1>}	C(CC[6]HH)(CCC)(H)2	112.2350	0.000	1	112.4520	0.169	3	112.6070	0.209	4	113.4821	2.309	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H){3|C<4>,4|H<1>}	C(CC[6]HH)(CCO)(H)2	113.0720	0.000	1	113.0720	0.000	1	112.6070	0.209	4	113.4821	2.309	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:N[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]N[6]H)(CCHH)(H)2	C[6](C[6,6]C[6]3)(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]N[6]H)(CCHH)(H)2	C[6](C[6,6]C[6]3)(N[6]C[6]C)(CCHH)(H){2|C<3>,2|C<4>,7|H<1>}	C(CC[6]HH)(CCH)(H)2	114.0880	0.000	1	114.0880	0.000	1	114.0880	0.000	1	113.4821	2.309	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]O)(CCHH)(H){1|C<4>,2|H<1>,2|O<2>}	C(CC[6]HH)(COO)(H)2	113.1060	0.000	1	113.1060	0.000	1	112.7954	1.813	7	113.4821	2.309	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CCH)(H)2	113.4845	0.841	2	113.4845	0.707	2	112.7954	1.813	7	113.4821	2.309	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(COO)(H)2	114.4870	0.000	1	113.6655	1.350	2	112.7954	1.813	7	113.4821	2.309	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(H){2|C<4>,3|H<1>}	C(CC[6]HH)(COO)(H)2	112.8440	0.000	1	113.6655	1.350	2	112.7954	1.813	7	113.4821	2.309	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(CCHH)(H)	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(CCHH)(H){1|H<1>,3|C<3>}	C(CC[6]HH)(CC[6a]O)(H)2	111.0810	0.621	2	111.0810	0.385	2	112.7954	1.813	7	113.4821	2.309	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6]C[6]2H)(CHHN)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(NCO)(H)2	C(C[6]C[6]2H)(CHHN)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(CC[6]HH)(NCO)(H)2	116.0410	0.000	1	116.0410	0.000	1	115.2280	1.322	2	113.4821	2.309	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6]C[6]2H)(CHHN)(H)2	C[6](C[6]C[6,6a]HN)(C[6]O[6]O)(CCHH)(H)	C(CC[6]HH)(NC[6a]2)(H)2	C(C[6]C[6]2H)(CHHN)(H)2	C[6](C[6]C[6,6a]HN)(C[6]O[6]O)(CCHH)(H){2|C<3>}	C(CC[6]HH)(NC[6a]2)(H)2	114.4150	0.000	1	114.4150	0.000	1	115.2280	1.322	2	113.4821	2.309	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H){1|C<4>,1|O<1>,2|H<1>}	C(CC[6]HH)(CCH)(H)2	115.3400	0.000	1	115.3400	0.000	1	115.3400	0.000	1	113.4821	2.309	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:2:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[6]C[5,6]C[6]H)(CCHO)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCO)(OC)(H)	C(C[6]C[5,6]C[6]H)(CCHO)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(CC[6]HH)(CCO)(OC)(H)	116.2490	0.000	1	116.2490	0.000	1	116.2490	0.000	1	113.3162	4.257	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:2:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[6]C[6,6]C[6]H)(CCHO)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCC)(OH)(H)	C(C[6]C[6,6]C[6]H)(CCHO)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H){3|C<4>,5|H<1>}	C(CC[6]HH)(CCC)(OH)(H)	113.7690	0.000	1	113.7690	0.000	1	113.7690	0.000	1	113.3162	4.257	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[6]C[6]2H)(CCHO)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCC)(OH)(H)	C(C[6]C[6]2H)(CCHO)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]HH)(CCC)(OH)(H)	110.6820	0.000	1	110.9305	0.124	2	112.4698	3.204	4	113.3162	4.257	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[6]C[6]2H)(CCHO)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCC)(OH)(H)	C(C[6]C[6]2H)(CCHO)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)(H){2|C<4>,3|H<1>}	C(CC[6]HH)(CCC)(OH)(H)	111.1790	0.000	1	110.9305	0.124	2	112.4698	3.204	4	113.3162	4.257	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[6]C[6]2H)(CCHO)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCO)(OC)(H)	C(C[6]C[6]2H)(CCHO)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]HH)(CCO)(OC)(H)	114.0880	0.000	1	114.0880	0.000	1	112.4698	3.204	4	113.3162	4.257	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[6]C[6]2H)(CCHO)(H)2	C[6](C[6]O[6]CC)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCC)(OH)(H)	C(C[6]C[6]2H)(CCHO)(H)2	C[6](C[6]O[6]CC)(C[6]C[6]C)(CCHH)(H){1|C<3>,1|H<1>}	C(CC[6]HH)(CCC)(OH)(H)	113.9300	0.000	1	113.9300	0.000	1	112.4698	3.204	4	113.3162	4.257	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:4:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C(C[6]C[6,6]C[6]H)(CC[5]2H)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H)	C(C[5]C[5]O[5]H)(C[5]C[5]2)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CC[5]2H)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H){3|C<4>,5|H<1>}	C(C[5]C[5]O[5]H)(C[5]C[5]2)(CC[6]HH)(H)	115.2714	0.812	5	115.2714	0.660	5	115.2714	0.660	5	115.1304	0.498	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:3:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-3:C-4:H-1:	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CN[5]O)(CH3)(H)	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CN[5]O)(CH3)(H)	114.7780	0.000	2	114.7780	0.000	2	114.7780	0.000	2	115.1304	0.498	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:Br-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(Br)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CBrCH)(H)	C(CC[6]BrH)(CClHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(Br)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CBrCH)(H){1|O<1>,1|O<2>,2|H<1>}	C(CC[6]BrH)(CClHH)(H)2	110.7560	0.000	1	110.7560	0.000	1	111.6810	1.711	2	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:Br-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(Br)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CBrCH)(H)	C(CC[6]BrH)(CH3)(H)2	C(C[6]C[6]N[6]H)(CCHH)(Br)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CBrCH)(H){1|O<1>,1|O<2>,2|H<1>}	C(CC[6]BrH)(CH3)(H)2	112.6060	0.000	1	112.6060	0.000	1	111.6810	1.711	2	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[3x6]-4:N[6]-3:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[3x6]N[6]H)(CC[6]HH)(H)2	C[6](C[3x6]C[6,6]2O[6])(N[6]C[6]C)(CCHH)(H)	C(C[6]O[6]2C)(CC[6]HH)(H)2	C(C[6]C[3x6]N[6]H)(CC[6]HH)(H)2	C[6](C[3x6]C[6,6]2O[6])(N[6]C[6]C)(CCHH)(H){2|C<4>,3|O<2>,4|H<1>}	C(C[6]O[6]2C)(CC[6]HH)(H)2	114.4817	3.203	3	114.4817	10.262	3	114.4817	10.262	3	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,5,6,6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,5,6,6]N[6]H)(CCHH)(H)2	C[6](C[5,5,6,6]C[5,6,6]N[5,6]O[5,5])(N[6]C[6,6a]H)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,5,6,6]N[6]H)(CCHH)(H)2	C[6](C[5,5,6,6]C[5,6,6]N[5,6]O[5,5])(N[6]C[6,6a]H)(CCHH)(H){1|H<1>,2|C<4>,3|C<3>}	C(CC[6]HH)(CCHH)(H)2	117.1840	0.000	1	117.1840	0.000	1	117.1840	0.000	1	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6,6]C[5]C)(C[6]C[6,6]O)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6,6]C[5]C)(C[6]C[6,6]O)(CCHH)(H){1|N<3>,2|C<3>,2|H<1>,3|C<4>}	C(CC[6]HH)(CCHH)(H)2	119.0630	0.000	1	118.8373	0.051	3	115.6115	5.976	11	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6,6]C[5]C)(C[6]C[6,6]O)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6,6]C[5]C)(C[6]C[6,6]O)(CCHH)(H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	C(CC[6]HH)(CCHH)(H)2	118.7245	0.159	2	118.8373	0.051	3	115.6115	5.976	11	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6]H)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6]H)(CCHH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C(CC[6]HH)(CH3)(H)2	112.7570	2.021	2	112.7570	4.084	2	115.6115	5.976	11	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]N)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]N)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	114.0090	0.000	1	114.0090	0.000	1	115.6115	5.976	11	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6a]N[6])(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6a]N[6])(CCHH)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<2>,3|C<3>}	C(CC[6]HH)(CCHH)(H)2	115.4145	1.391	2	115.4145	1.935	2	115.6115	5.976	11	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]H)(CCHH)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	114.3815	0.463	2	114.3815	0.215	2	115.6115	5.976	11	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]O[5,6]C[5]H)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]O[5,6]C[5]H)(C[6]C[6]O)(CCHH)(H){1|C<3>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	116.0990	0.000	1	116.0990	0.000	1	115.6115	5.976	11	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:N[6,6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]N[6,6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(N[6,6]C[6,6]C[6])(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]N[6,6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(N[6,6]C[6,6]C[6])(CCHH)(H){4|C<4>,7|H<1>}	C(CC[6]HH)(CCHH)(H)2	111.2420	0.000	1	111.2420	0.000	1	111.2420	0.000	1	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCCH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H){3|C<4>,4|H<1>}	C(CC[6]HH)(CCCH)(H)2	114.1690	0.000	1	114.1690	0.000	1	115.0286	6.521	12	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCCO)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H){3|C<4>,5|H<1>}	C(CC[6]HH)(CCCO)(H)2	111.9810	0.000	1	111.9810	0.000	1	115.0286	6.521	12	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H){3|C<4>,5|H<1>}	C(CC[6]HH)(CCHH)(H)2	115.2270	0.000	1	115.2270	0.000	1	115.0286	6.521	12	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCHO)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H){3|C<4>,4|H<1>}	C(CC[6]HH)(CCHO)(H)2	115.0270	0.000	1	115.0270	0.000	1	115.0286	6.521	12	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]H)(CCHH)(H)	C(CC[6]HH)(CHHO)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]H)(CCHH)(H){1|O<1>,2|C<3>,3|C<4>}	C(CC[6]HH)(CHHO)(H)2	110.1720	0.000	1	110.1720	0.000	1	115.0286	6.521	12	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(CN[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(CCHH)(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[6]HH)(CN[6]HH)(H)2	117.5040	0.274	4	117.0088	0.713	6	115.0286	6.521	12	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(CN[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(CCHH)(H){1|N<4>,1|O<1>,2|C<4>,2|H<1>}	C(CC[6]HH)(CN[6]HH)(H)2	116.0185	0.631	2	117.0088	0.713	6	115.0286	6.521	12	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]O)(CCHH)(H){1|C<4>,1|S<2>,3|C<3>}	C(CC[6]HH)(CCHH)(H)2	111.7140	0.000	1	111.7140	0.000	1	115.0286	6.521	12	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H)	C(C[6]C[5,6]C[6]H)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H){1|C<4>,1|N<2>,1|O<2>,4|H<1>}	C(C[6]C[5,6]C[6]H)(CC[6]HH)(H)2	114.3570	0.000	1	114.3570	0.000	1	114.5045	0.044	2	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H)	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H){3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	114.6520	0.000	1	114.6520	0.000	1	114.5045	0.044	2	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:Br-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2Br)(CCHH)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[5a,6]O)(CCHH)(Br)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2Br)(CCHH)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[5a,6]O)(CCHH)(Br){1|O<2>,1|S<4>,3|C<3>}	C(CC[6]HH)(CCHH)(H)2	115.4060	0.000	1	115.4060	0.000	1	115.4060	0.000	1	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:Cl-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2Cl)(CCHH)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[5a,6]O)(CCHH)(Cl)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2Cl)(CCHH)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[5a,6]O)(CCHH)(Cl){1|O<2>,1|S<4>,3|C<3>}	C(CC[6]HH)(CCHH)(H)2	115.4710	0.000	1	115.4710	0.000	1	115.4710	0.000	1	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	B-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CBHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCHH)(H)	C(BC[6a]2N[6])(CC[6]HH)(H)2	C(C[6]C[6]2H)(CBHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCHH)(H){1|C<4>,3|H<1>}	C(BC[6a]2N[6])(CC[6]HH)(H)2	115.8010	0.000	1	115.8010	0.000	1	115.8010	0.000	1	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]O)(CCHH)(H){1|N<3>,2|C<4>,2|H<1>}	C(CC[6]HH)(CH3)(H)2	113.9580	0.000	1	113.9580	0.000	1	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(CCHH)(H)	C(CC[5]CH)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(CCHH)(H){1|O<1>,1|O<2>,2|C<4>}	C(CC[5]CH)(CC[6]HH)(H)2	116.6750	0.000	1	116.6750	0.000	1	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5a,6]CH)(C[6]O[6]O)(CCHH)(H)	C(CC[6]HH)(CHHO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5a,6]CH)(C[6]O[6]O)(CCHH)(H){2|C<3>}	C(CC[6]HH)(CHHO)(H)2	113.9750	0.000	1	113.9750	0.000	1	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCCO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHH)(H){1|C<4>,2|H<1>,2|O<1>}	C(CC[6]HH)(CCCO)(H)2	111.5540	0.000	1	111.5540	0.000	1	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(H){1|C<3>,1|O<2>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	115.0050	0.000	1	115.2605	0.131	2	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]HH)(CCHH)(H)2	115.5160	0.000	1	115.2605	0.131	2	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(CHHN)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CHHN)(H)2	113.5020	0.198	3	113.5020	0.039	3	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]O[6]O)(CCHH)(H)	C(CC[6]HH)(CCCO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]O[6]O)(CCHH)(H){1|C<4>,2|H<1>}	C(CC[6]HH)(CCCO)(H)2	114.3680	0.000	1	114.3680	0.000	1	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]O[6]O)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]O[6]O)(CCHH)(H){1|C<3>,1|H<1>}	C(CC[6]HH)(CCHH)(H)2	113.3070	0.000	1	113.3070	0.000	1	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CO)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CO)(C[6]C[6]O)(CCHH)(H){1|C<3>,4|H<1>}	C(CC[6]HH)(CCHH)(H)2	111.7160	0.000	1	111.7160	0.000	1	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CO)(C[6]O[6]O)(CCHH)(H)	C(CC[6a]HH)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CO)(C[6]O[6]O)(CCHH)(H){1|C<4>,2|H<1>}	C(CC[6a]HH)(CC[6]HH)(H)2	113.5720	0.000	1	113.5720	0.000	1	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCCO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[6]HH)(CCCO)(H)2	115.6570	0.000	1	115.6570	0.000	1	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[6]HH)(CCHH)(H)2	116.3450	0.144	2	116.3450	0.021	2	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HI)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HI)(C[6]C[6]O)(CCHH)(H){1|C<3>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	113.3760	0.000	1	113.3760	0.000	1	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HO)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HO)(C[6]C[6]O)(CCHH)(H){1|C<3>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	115.4290	0.000	1	115.4290	0.000	1	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CCHH)(H){1|S<4>,2|H<1>,3|C<3>}	C(CC[6]HH)(CCHH)(H)2	116.0840	0.000	1	116.0840	0.000	1	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]N)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]N)(CCHH)(H){1|C<4>,4|C<3>}	C(CC[6]HH)(CCHH)(H)2	114.2740	0.000	1	114.2740	0.000	1	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]HH)(CCHH)(H)2	113.7500	0.481	2	114.0340	0.358	3	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCHH)(H){1|C<4>,2|C<3>,4|H<1>}	C(CC[6]HH)(CCHH)(H)2	114.6020	0.000	1	114.0340	0.358	3	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]C)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]C)(CCHH)(H){2|C<3>,2|C<4>}	C(CC[6]HH)(CCHH)(H)2	117.1690	0.000	1	117.1690	0.000	1	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]N[5,6]CC)(C[6]N[5,6]C)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]N[5,6]CC)(C[6]N[5,6]C)(CCHH)(H){1|Si<5>,2|N<2>}	C(CC[6]HH)(CCHH)(H)2	113.2200	0.000	1	113.2200	0.000	1	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]O[6]CH)(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]O[6]CH)(C[6]C[6]O)(CCHH)(H){1|Cl<1>,1|C<3>,1|C<4>}	C(CC[6]HH)(CH3)(H)2	113.3750	0.000	1	113.3750	0.000	1	114.3665	2.087	26	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[3]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)(H)	C(C[3]C[3]O[3]C)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[3]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)(H){2|H<1>,2|O<2>}	C(C[3]C[3]O[3]C)(CC[6]HH)(H)2	112.6320	0.000	1	112.6320	0.000	1	112.6320	0.000	1	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[6]HH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHH)(H)	C(C[6]C[6]2C)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6]HH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(CC[6]HH)(H)2	124.3220	0.000	1	124.3220	0.000	1	124.3220	0.000	1	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[5,6]HH)(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[5,6]HH)(N[6]C[6]C)(CCHH)(H){1|H<1>,2|C<4>,2|O<2>}	C(CC[6]HH)(CCHH)(H)2	112.7700	0.000	1	112.7700	0.000	1	114.7502	6.174	18	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6,6a]C[6a]H)(N[6]S[6]H)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6,6a]C[6a]H)(N[6]S[6]H)(CCHH)(H){2|O<1>,4|C<3>}	C(CC[6]HH)(CCHH)(H)2	114.5720	0.000	1	114.5720	0.000	1	114.7502	6.174	18	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6,6a]FH)(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6,6a]FH)(N[6]C[6]C)(CCHH)(H){2|C<3>,2|H<1>}	C(CC[6]HH)(CH3)(H)2	112.9880	0.000	1	112.9880	0.000	1	114.7502	6.174	18	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCHH)(H){1|O<1>,1|O<2>,2|H<1>}	C(CC[6]HH)(CH3)(H)2	113.9770	0.000	1	113.9770	0.000	1	114.7502	6.174	18	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]CC)(N[6]C[6]S)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]CC)(N[6]C[6]S)(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)(H)2	114.3925	0.931	2	114.3925	0.867	2	114.7502	6.174	18	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H){1|C<3>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	116.3110	0.000	1	116.3110	0.000	1	114.7502	6.174	18	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CC[6]HS)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H){1|C<4>,1|O<1>,2|H<1>}	C(CC[6]HH)(CC[6]HS)(H)2	114.4930	0.000	1	114.4930	0.000	1	114.7502	6.174	18	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H)	C(CC[6a]CH)(CC[6]HH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H){1|C<3>,2|C<4>,2|H<1>}	C(CC[6a]CH)(CC[6]HH)(H)2	120.1410	0.000	1	120.1410	0.000	1	114.7502	6.174	18	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]H)(CCHH)(H){1|C<3>,1|H<1>,2|C<4>}	C(CC[6]HH)(CCHH)(H)2	119.9920	0.000	1	117.2235	15.329	2	114.7502	6.174	18	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]H)(CCHH)(H){2|C<4>,3|H<1>}	C(CC[6]HH)(CCHH)(H)2	114.4550	0.000	1	117.2235	15.329	2	114.7502	6.174	18	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]HH)(CH3)(H)2	112.9400	0.000	1	112.9400	0.000	1	114.7502	6.174	18	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HS)(N[6]C[6]S)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HS)(N[6]C[6]S)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	112.0460	0.383	2	112.0460	0.147	2	114.7502	6.174	18	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6a]C[6]H)(N[6]C[6,6a]S)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6a]C[6]H)(N[6]C[6,6a]S)(CCHH)(H){1|C<2>,1|H<1>,4|C<3>}	C(CC[6]HH)(CH3)(H)2	112.5080	0.000	1	112.5080	0.000	1	114.7502	6.174	18	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6a]O[6]H)(N[6]C[6]S)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6a]O[6]H)(N[6]C[6]S)(CCHH)(H){1|H<1>,1|N<3>,3|C<3>}	C(CC[6]HH)(CH3)(H)2	114.2240	0.000	1	114.2240	0.000	1	114.7502	6.174	18	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]N[5a,6]CH)(N[6]C[6]S)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]N[5a,6]CH)(N[6]C[6]S)(CCHH)(H){1|C<3>,1|N<2>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	118.4500	0.000	1	116.6280	6.639	2	114.7502	6.174	18	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]N[5a,6]CH)(N[6]C[6]S)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]N[5a,6]CH)(N[6]C[6]S)(CCHH)(H){1|H<1>,3|C<3>}	C(CC[6]HH)(CCHH)(H)2	114.8060	0.000	1	116.6280	6.639	2	114.7502	6.174	18	114.8022	5.739	81	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6,6]C[6]H)(CCHO)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCHN)(OC)(H)	C(C[6]C[6,6]C[6]H)(CCHO)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCHH)(H){3|C<4>,4|H<1>}	C(CC[6]HH)(CCHN)(OC)(H)	115.1370	0.000	1	115.1370	0.000	1	115.1370	0.000	1	115.2057	4.740	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]N[6]H)(CCHO)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(CCHH)(OH)(H)	C(C[6]C[6]N[6]H)(CCHO)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]H)(CCHH)(H){1|C<4>,1|O<1>,2|H<1>}	C(CC[6]HH)(CCHH)(OH)(H)	113.5950	0.006	2	113.5950	0.000	2	115.2194	5.923	5	115.2057	4.740	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]N[6]H)(CCHO)(H)2	C[6](C[6]C[6]HO)(N[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(CCHO)(OH)(H)	C(C[6]C[6]N[6]H)(CCHO)(H)2	C[6](C[6]C[6]HO)(N[6]C[6]H)(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCHO)(OH)(H)	117.7390	1.585	2	117.7390	2.513	2	115.2194	5.923	5	115.2057	4.740	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]N[6]H)(CCHO)(H)2	C[6](C[6]C[6]MoH)(N[6]C[6]C)(CCHH)(H)	C(CN[6a]HH)(CC[6]HH)(OH)(H)	C(C[6]C[6]N[6]H)(CCHO)(H)2	C[6](C[6]C[6]MoH)(N[6]C[6]C)(CCHH)(H){1|C<4>,3|H<1>}	C(CN[6a]HH)(CC[6]HH)(OH)(H)	113.4290	0.000	1	113.4290	0.000	1	115.2194	5.923	5	115.2057	4.740	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:N[6]-3:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[6]C[5,6]N[6]H)(CC[5]CH)(H)2	C[6](C[5,6]C[5,6]C[5]Fe)(N[6]C[6]C)(CCHH)(H)	C(C[5]C[5]2Fe)(CC[6]HH)(CH3)(H)	C(C[6]C[5,6]N[6]H)(CC[5]CH)(H)2	C[6](C[5,6]C[5,6]C[5]Fe)(N[6]C[6]C)(CCHH)(H){1|N<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2Fe)(CC[6]HH)(CH3)(H)	116.5230	0.000	1	116.2620	0.136	2	116.2620	0.136	2	115.8372	0.483	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:N[6]-3:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[6]C[5,6]N[6]H)(CC[5]CH)(H)2	C[6](C[5,6]C[5,6]C[5]Fe)(N[6]C[6]C)(CCHH)(H)	C(C[5]C[5]2Fe)(CC[6]HH)(CH3)(H)	C(C[6]C[5,6]N[6]H)(CC[5]CH)(H)2	C[6](C[5,6]C[5,6]C[5]Fe)(N[6]C[6]C)(CCHH)(H){1|P<4>,2|C<4>,3|H<1>}	C(C[5]C[5]2Fe)(CC[6]HH)(CH3)(H)	116.0010	0.000	1	116.2620	0.136	2	116.2620	0.136	2	115.8372	0.483	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:N[6]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6,6]N[6]H)(CCCH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6,6]N[6]H)(CCCH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(CCHH)(H){1|C<3>,2|C<4>,5|H<1>}	C(CC[6]HH)(CH3)2(H)	116.1790	0.000	1	116.1790	0.000	1	116.1790	0.000	1	115.8372	0.483	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(CCHH)(H){1|C<4>,1|H<1>,1|O<2>,2|S<2>}	C(CC[6]HH)(CH3)2(H)	114.9780	0.000	1	114.9780	0.000	1	115.6387	0.603	6	115.8372	0.483	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H){1|C<3>,1|O<1>,1|O<2>}	C(CC[6]HH)(CH3)2(H)	116.3030	0.788	2	116.0317	0.531	3	115.6387	0.603	6	115.8372	0.483	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[6]HH)(CH3)2(H)	115.4890	0.000	1	116.0317	0.531	3	115.6387	0.603	6	115.8372	0.483	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]H)(CCHH)(H){1|C<4>,2|O<1>}	C(CC[6]HH)(CH3)2(H)	115.3795	0.958	2	115.3795	0.918	2	115.6387	0.603	6	115.8372	0.483	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:2:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:O-2:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]2O)(CC[6a]HH)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]O)(CCHH)(OH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2O)(CC[6a]HH)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]O)(CCHH)(OH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	114.4040	0.000	1	114.4040	0.000	1	114.9795	0.662	2	114.9795	0.662	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:2:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:O-2:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]2O)(CC[6a]HH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCHH)(OH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2O)(CC[6a]HH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCHH)(OH){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	115.5550	0.000	1	115.5550	0.000	1	114.9795	0.662	2	114.9795	0.662	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:2:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:C-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CH3)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]O)(CCHH)(CN)	C(CC[6]HH)(H)3	C(C[6]C[6,6]C[6]C)(CH3)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]O)(CCHH)(CN){1|C<3>,2|C<4>,3|H<1>}	C(CC[6]HH)(H)3	115.0710	0.000	1	115.4068	0.199	4	115.4068	0.199	4	115.0592	0.753	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:2:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:C-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CH3)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]O)(CCHH)(CN)	C(CC[6]HH)(H)3	C(C[6]C[6,6]C[6]C)(CH3)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]O)(CCHH)(CN){3|C<4>,3|H<1>}	C(CC[6]HH)(H)3	115.5187	0.472	3	115.4068	0.199	4	115.4068	0.199	4	115.0592	0.753	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:2:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CH3)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(OC)	C(CC[6]HH)(H)3	C(C[6]C[6]2O)(CH3)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(OC){1|C<3>,1|N<3>,2|H<1>}	C(CC[6]HH)(H)3	113.6690	0.000	1	113.6690	0.000	1	113.6690	0.000	1	115.0592	0.753	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:2:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:C-2:	C-4:C-2:H-1:H-1:	C(C[6]C[6]N[6]C)(CCHH)(H)2	C[6](C[6]C[6a]C[6]H)(N[6]C[6]C)(CCHH)(CN)	C(CC[6]HH)(CN)(H)2	C(C[6]C[6]N[6]C)(CCHH)(H)2	C[6](C[6]C[6a]C[6]H)(N[6]C[6]C)(CCHH)(CN){1|C<4>,2|C<3>,4|H<1>}	C(CC[6]HH)(CN)(H)2	114.6380	0.000	1	114.6380	0.000	1	114.6380	0.000	1	114.6380	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:2:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2O)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(OC)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2O)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(OC){1|C<4>,4|H<1>}	C(CC[6]HH)(CCO)(H)2	115.2480	0.000	1	115.2480	0.000	1	115.2480	0.000	1	114.3300	1.685	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:2:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C(C[6]C[6]N[6]O)(CCHH)(H)2	C[6](C[6]C[5,6]HH)(N[6]C[6,6]H)(CCHH)(OC)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]N[6]O)(CCHH)(H)2	C[6](C[6]C[5,6]HH)(N[6]C[6,6]H)(CCHH)(OC){1|C<4>,1|H<1>,2|N<3>}	C(CC[6]HH)(CCH)(H)2	113.4120	0.000	1	113.4120	0.000	1	113.4120	0.000	1	114.3300	1.685	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6,6a]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[5,6]O)(CCHH)(H)2	C[6](C[5,6]C[6,6a]C[5]N[5])(C[6,6a]C[6,6a]C[6a])(CCHH)(OH)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6a]C[5,6]O)(CCHH)(H)2	C[6](C[5,6]C[6,6a]C[5]N[5])(C[6,6a]C[6,6a]C[6a])(CCHH)(OH){1|C<4>,3|H<1>,6|C<3>}	C(CC[6]HH)(CCHH)(H)2	115.9995	0.272	2	115.9995	0.074	2	115.9995	0.074	2	116.5100	9.952	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:O-2:	C[4]-4:C-4:H-1:H-1:	C(C[6]C[6]2O)(CC[4]HH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCHH)(OH)	C(C[4]C[4]2H)(CC[6]HH)(H)2	C(C[6]C[6]2O)(CC[4]HH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCHH)(OH){1|H<1>,3|C<4>}	C(C[4]C[4]2H)(CC[6]HH)(H)2	118.0790	0.000	1	118.0790	0.000	1	118.0790	0.000	1	116.5100	9.952	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:O-2:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]2O)(CC[6]HH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHH)(OH)	C(C[6]C[6]2C)(CC[6]HH)(H)2	C(C[6]C[6]2O)(CC[6]HH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHH)(OH){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(CC[6]HH)(H)2	120.5140	0.000	1	120.5140	0.000	1	120.5140	0.000	1	116.5100	9.952	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:C-2:	S-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]C)(CHHS)(H)2	C[6](C[6]C[6a]C[6]H)(N[6]C[6]C)(CCHH)(CN)	C(SC[6a]OO)(CC[6]HH)(H)2	C(C[6]C[6]N[6]C)(CHHS)(H)2	C[6](C[6]C[6a]C[6]H)(N[6]C[6]C)(CCHH)(CN){1|C<4>,2|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6]HH)(H)2	111.9580	0.000	1	111.9580	0.000	1	111.9580	0.000	1	116.5100	9.952	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:3:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO)	C(CC[5,6]O)(CC[6]HH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO){1|C<4>,4|H<1>}	C(CC[5,6]O)(CC[6]HH)(H)2	115.0510	0.000	1	115.0510	0.000	1	115.0510	0.000	1	114.1785	1.523	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:3:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]2C)(CC[6a]HH)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(COO)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2C)(CC[6a]HH)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(COO){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	113.3060	0.000	1	113.3060	0.000	1	113.3060	0.000	1	114.1785	1.523	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:3:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2N)(CH3)(H)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CCHH)(NCH)	C(CC[6]HH)(H)3	C(C[6]C[6]2N)(CH3)(H)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CCHH)(NCH){4|C<3>}	C(CC[6]HH)(H)3	114.1450	0.000	1	114.1450	0.000	1	114.3337	0.298	3	114.3337	0.298	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:3:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2N)(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(NCH)	C(CC[6]HH)(H)3	C(C[6]C[6]2N)(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(NCH){1|C<4>,3|H<1>}	C(CC[6]HH)(H)3	114.9490	0.000	1	114.9490	0.000	1	114.3337	0.298	3	114.3337	0.298	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:3:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2N)(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(NHH)	C(CC[6]HH)(H)3	C(C[6]C[6]2N)(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(NHH){1|C<4>,3|H<1>}	C(CC[6]HH)(H)3	113.9070	0.000	1	113.9070	0.000	1	114.3337	0.298	3	114.3337	0.298	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:3:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:N-3:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2N)(CCHH)(H)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]C)(CCHH)(NOO)	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6]C[6]2N)(CCHH)(H)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]C)(CCHH)(NOO){4|C<3>}	C(CC[6]HH)(CC[6a]O)(H)2	115.5380	0.000	1	115.5380	0.000	1	115.5380	0.000	1	115.5380	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:3:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(COO)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(COO){2|C<4>,3|H<1>}	C(CC[6]HH)(CCHH)(H)2	117.5130	0.000	1	117.5130	0.000	1	116.9490	0.636	2	116.9490	0.636	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:3:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO){2|C<4>,3|H<1>}	C(CC[6]HH)(CCHH)(H)2	116.3850	0.000	1	116.3850	0.000	1	116.9490	0.636	2	116.9490	0.636	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	3:4:1:1:	C[6]-4:C-4:Br-1:H-1:	C[6]-4:C[6a]-3:C[6]-4:C-4:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6a]C[6]2)(CC[6a]HH)(Br)(H)	C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(C[6]C[6]CH)(CBrCH)	C(C[6a]C[6a]2)(CC[6]BrH)(H)2	C(C[6]C[6a]C[6]2)(CC[6a]HH)(Br)(H)	C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(C[6]C[6]CH)(CBrCH){4|C<3>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]BrH)(H)2	119.8210	0.000	1	119.8210	0.000	1	119.8210	0.000	1	119.8210	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	3:4:3:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C[5a]-3:C-4:C-3:H-1:	C(C[6]C[6]2C)(CC[5a]CH)(H)2	C[6](C[6]C[6]HO)(C[6]N[6]O)(CCHH)(CCHO)	C(C[5a]C[5a]N[5a])(CC[6]HH)(CNO)(H)	C(C[6]C[6]2C)(CC[5a]CH)(H)2	C[6](C[6]C[6]HO)(C[6]N[6]O)(CCHH)(CCHO){1|H<1>,1|O<2>,2|C<4>}	C(C[5a]C[5a]N[5a])(CC[6]HH)(CNO)(H)	120.4115	0.764	2	120.4115	0.584	2	120.4115	0.584	2	120.4115	0.584	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[3,6]-4:C[6]-3:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[6]C[3,6]C[6]C)(CF3)(H)2	C[6](C[3,6]C[6,6a]C[3]N[3])(C[6]N[6]O)(CCHH)(CH3)	C(CC[6]HH)(F)3	C(C[6]C[3,6]C[6]C)(CF3)(H)2	C[6](C[3,6]C[6,6a]C[3]N[3])(C[6]N[6]O)(CCHH)(CH3){1|S<4>,3|C<3>}	C(CC[6]HH)(F)3	118.2673	0.280	3	118.2673	0.078	3	118.2673	0.078	3	116.4412	2.800	10	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(CCHH){1|C<4>,4|H<1>}	C(CC[6]HH)(H)3	115.3993	0.401	3	115.3993	0.161	3	115.6586	1.792	7	116.4412	2.800	10	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)2{2|C<4>,2|H<1>}	C(CC[6]HH)(H)3	115.9565	1.092	2	115.9565	1.194	2	115.6586	1.792	7	116.4412	2.800	10	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(CC[6a]HH)(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(CC[6a]HH)(CCHH){2|C<4>,2|H<1>}	C(CC[6]HH)(H)3	117.8520	0.000	1	117.8520	0.000	1	115.6586	1.792	7	116.4412	2.800	10	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6a]O[6]H)(C[6]N[6]C)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6a]O[6]H)(C[6]N[6]C)(CCHH)2{1|C<4>,3|C<3>}	C(CC[6]HH)(H)3	113.6470	0.000	1	113.6470	0.000	1	115.6586	1.792	7	116.4412	2.800	10	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:C-4:	C-4:C-2:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CCHH)(CH3)	C(CC[6]HH)(CC)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CCHH)(CH3){3|C<4>,5|H<1>}	C(CC[6]HH)(CC)(H)2	114.1938	0.695	5	114.1938	0.483	5	114.1938	0.483	5	114.3558	0.544	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:C-2:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]O)(CCHH)(CH3)	C(CC[6]HH)(CN)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]O)(CCHH)(CH3){2|C<4>,3|H<1>}	C(CC[6]HH)(CN)(H)2	115.1660	0.000	1	115.1660	0.000	1	115.1660	0.000	1	114.3558	0.544	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[3x6]C[6]C)(CCHH)(H)2	C[6](C[3x6]C[5,3x6]C[5,6,6]H)(C[6]C[6]O)(CCHH)(CH3)	C(CC[6]HH)(CNO)(H)2	C(C[6]C[3x6]C[6]C)(CCHH)(H)2	C[6](C[3x6]C[5,3x6]C[5,6,6]H)(C[6]C[6]O)(CCHH)(CH3){1|C<3>,2|H<1>,4|C<4>}	C(CC[6]HH)(CNO)(H)2	114.4690	0.000	1	114.4690	0.000	1	114.4690	0.000	1	116.0642	2.728	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]C[6,6]C[5]2)(C[6]C[6]O)(CCHH)(CH3)	C(CC[6]HH)(COO)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]C[6,6]C[5]2)(C[6]C[6]O)(CCHH)(CH3){1|C<4>,1|O<2>,2|C<3>,7|H<1>}	C(CC[6]HH)(COO)(H)2	117.7660	0.000	1	117.7660	0.000	1	117.7660	0.000	1	116.0642	2.728	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]Cr)(C[6]C[6]O)(CCHH)(CH3)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]Cr)(C[6]C[6]O)(CCHH)(CH3){3|C<4>,3|H<1>}	C(CC[6]HH)(COO)(H)2	117.4490	0.000	1	117.4490	0.000	1	117.2120	0.112	2	116.0642	2.728	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(CCHH)(CH3){3|C<4>,4|H<1>}	C(CC[6]HH)(CCH)(H)2	116.9750	0.000	1	116.9750	0.000	1	117.2120	0.112	2	116.0642	2.728	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6,6]CH)(C[6]C[5,6]O)(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6,6]CH)(C[6]C[5,6]O)(CCHH)(CH3){2|O<2>,3|C<4>}	C(CC[6]HH)(CCH)(H)2	116.2840	0.000	1	116.2840	0.000	1	115.7210	3.045	7	116.0642	2.728	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)(CH3)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)(CH3){1|C<3>,3|H<1>}	C(CC[6]HH)(CCC)(H)2	115.2775	1.061	2	115.2775	1.127	2	115.7210	3.045	7	116.0642	2.728	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]I)(CCHH)(CH3)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]I)(CCHH)(CH3){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]HH)(CCC)(H)2	119.1440	0.000	1	119.1440	0.000	1	115.7210	3.045	7	116.0642	2.728	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]O[6]O)(CC[6a]HH)(CCHH)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]O[6]O)(CC[6a]HH)(CCHH){1|C<3>,1|H<1>}	C(CC[6]HH)(CCO)(H)2	114.9980	0.000	1	114.9980	0.000	1	115.7210	3.045	7	116.0642	2.728	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]N[6]HO)(C[6]N[6]O)(CCHH)2	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]N[6]HO)(C[6]N[6]O)(CCHH)2{1|C<3>,2|C<4>}	C(CC[6]HH)(CCH)(H)2	114.5330	1.170	2	114.5330	1.368	2	115.7210	3.045	7	116.0642	2.728	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCHH)(CH3)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCHH)(CH3){1|C<3>,3|H<1>}	C(CC[6]HH)(CCHH)(H)2	115.8360	0.000	1	115.8360	0.000	1	115.7245	0.025	2	115.6207	3.412	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6a]O[6]H)(C[6]N[6]C)(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6a]O[6]H)(C[6]N[6]C)(CCHH)2{1|C<4>,3|C<3>}	C(CC[6]HH)(CCHH)(H)2	115.6130	0.000	1	115.6130	0.000	1	115.7245	0.025	2	115.6207	3.412	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CC[5]HH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCHH)(CH3)	C(C[5]C[5]2C)(CC[6]HH)(H)2	C(C[6]C[6]2C)(CC[5]HH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]2C)(CC[6]HH)(H)2	118.2340	0.000	1	115.4560	15.435	2	115.4560	15.435	2	115.6207	3.412	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CC[5]HH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCHH)(CH3)	C(C[5]C[5]2C)(CC[6]HH)(H)2	C(C[6]C[6]2C)(CC[5]HH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCHH)(CH3){2|C<4>,2|H<1>}	C(C[5]C[5]2C)(CC[6]HH)(H)2	112.6780	0.000	1	115.4560	15.435	2	115.4560	15.435	2	115.6207	3.412	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	S-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CHHS)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(CH3)	C(SC[6a]OO)(CC[6]HH)(H)2	C(C[6]C[6]2C)(CHHS)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(CH3){2|C<4>,3|H<1>}	C(SC[6a]OO)(CC[6]HH)(H)2	113.5790	0.000	1	113.5790	0.000	1	113.5790	0.000	1	115.6207	3.412	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:S-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2S)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)(CCHH)	C(CC[6]HH)(CHHN)(H)2	C(C[6]C[6]2S)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)(CCHH){1|C<4>,4|H<1>}	C(CC[6]HH)(CHHN)(H)2	116.1615	1.463	4	116.1615	2.140	4	116.1615	2.140	4	115.6207	3.412	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:2:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:O-2:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CH3)(H)2	C[6](C[6]C[5,6]C[6]H)(C[6]C[6]HO)(OC[6])(CCHH)	C(CC[6]HH)(H)3	C(C[6]C[6]2O)(CH3)(H)2	C[6](C[6]C[5,6]C[6]H)(C[6]C[6]HO)(OC[6])(CCHH){1|O<2>,3|C<4>,4|H<1>}	C(CC[6]HH)(H)3	115.2290	0.249	2	115.2290	0.062	2	115.2290	0.062	2	115.2290	0.062	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:2:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[4]-4:C[6]-4:O[6]-2:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[4]C[6]O[6])(CCHH)(H)2	C[6](C[4]C[4]2H)(C[6]C[6]HH)(O[6]C[6,6])(CCHH)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[4]C[6]O[6])(CCHH)(H)2	C[6](C[4]C[4]2H)(C[6]C[6]HH)(O[6]C[6,6])(CCHH){1|C<3>,4|C<4>,4|H<1>}	C(CC[6]HH)(CCH)(H)2	117.6203	0.103	3	117.2632	0.517	4	117.2632	0.517	4	117.2632	0.517	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:2:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[4]-4:C[6]-4:O[6]-2:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[4]C[6]O[6])(CCHH)(H)2	C[6](C[4]C[4]2H)(C[6]C[6]HH)(O[6]C[6,6])(CCHH)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[4]C[6]O[6])(CCHH)(H)2	C[6](C[4]C[4]2H)(C[6]C[6]HH)(O[6]C[6,6])(CCHH){2|C<3>,3|C<4>,4|H<1>}	C(CC[6]HH)(CCH)(H)2	116.1920	0.000	1	117.2632	0.517	4	117.2632	0.517	4	117.2632	0.517	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:2:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[4]-4:C[6]-4:O[6]-2:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[4]C[6]O[6])(CC[6]HH)(H)2	C[6](C[4]C[4]2H)(C[6]C[6]HH)(O[6]C[6,6])(CCHH)	C(C[6]C[6]2H)(CC[6]HH)(H)2	C(C[6]C[4]C[6]O[6])(CC[6]HH)(H)2	C[6](C[4]C[4]2H)(C[6]C[6]HH)(O[6]C[6,6])(CCHH){1|C<3>,4|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6]HH)(H)2	115.9970	0.000	1	115.9970	0.000	1	115.9970	0.000	1	117.7240	5.965	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:2:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:S-2:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]S)(CCHH)(H)2	C[6](C[5,6]N[6]O[5]2)(C[6]C[6]HH)(SC[6a])(CCHH)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]S)(CCHH)(H)2	C[6](C[5,6]N[6]O[5]2)(C[6]C[6]HH)(SC[6a])(CCHH){2|H<1>,4|C<4>}	C(CC[6]HH)(CCHH)(H)2	119.4510	0.000	1	119.4510	0.000	1	119.4510	0.000	1	117.7240	5.965	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:3:4:1:	C-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C(CC[5a]C[6a]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]CH)2(CCHH)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6]HH)(H)	C(CC[5a]C[6a]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]CH)2(CCHH)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6]HH)(H)	120.1435	1.921	2	120.1435	3.691	2	120.1435	3.691	2	118.4855	4.968	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:3:4:1:	C-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	N[5a]-3:C[5a]-3:C-4:H-1:	C(CC[5a]N[5a]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]CH)2(CCHH)(H)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CC[6]HH)(H)	C(CC[5a]N[5a]H)(C[6]C[6]2H)(H)2	C[6](C[6]C[6]CH)2(CCHH)(H){1|C<4>,1|N<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CC[6]HH)(H)	116.8275	0.467	2	116.8275	0.218	2	116.8275	0.218	2	118.4855	4.968	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[3,6]-4:C[5,6]-4:C-4:H-1:	C[6]-3:C-4:H-1:H-1:	C(C[6]C[3,6]C[5,6]H)(CC[6]HH)(H)2	C[6](C[3,6]C[3,6]O[3]C)(C[5,6]C[5,6]C[5]C)(CCHH)(H)	C(C[6]C[6]2)(CC[6]HH)(H)2	C(C[6]C[3,6]C[5,6]H)(CC[6]HH)(H)2	C[6](C[3,6]C[3,6]O[3]C)(C[5,6]C[5,6]C[5]C)(CCHH)(H){3|H<1>,4|C<4>}	C(C[6]C[6]2)(CC[6]HH)(H)2	113.4880	0.000	1	113.4880	0.000	1	113.4880	0.000	1	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C[5]-3:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CC[5]HH)(H)2	C[6](C[5,6]C[5,5,6]C[5]C)(C[6]N[6]HH)(CCHH)(H)	C(C[5]C[5,5]C[5])(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[5]HH)(H)2	C[6](C[5,6]C[5,5,6]C[5]C)(C[6]N[6]HH)(CCHH)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5,5]C[5])(CC[6]HH)(H)2	118.7385	0.814	2	118.7385	0.662	2	118.7385	0.662	2	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C[6]-3:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CC[6]HH)(H)2	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CH)(CCHH)(H)	C(C[6]C[6]2)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[6]HH)(H)2	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CH)(CCHH)(H){4|C<4>,4|H<1>}	C(C[6]C[6]2)(CC[6]HH)(H)2	115.0963	0.317	3	115.0963	0.100	3	115.0963	0.100	3	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CC[6a]HH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CO)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[6a]HH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CO)(CCHH)(H){4|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	115.4070	0.000	1	115.4070	0.000	1	115.4070	0.000	1	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[5]-3:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]N[5,6]HH)(CCHH)(H)	C(C[5]C[5,5]C[5])(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]N[5,6]HH)(CCHH)(H){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C(C[5]C[5,5]C[5])(CC[6]HH)(H)2	118.0460	0.000	1	117.6665	0.288	2	117.8083	0.304	4	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[5]-3:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]N[5,6]HH)(CCHH)(H)	C(C[5]C[5,5]C[5])(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]N[5,6]HH)(CCHH)(H){1|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5,5]C[5])(CC[6]HH)(H)2	117.2870	0.000	1	117.6665	0.288	2	117.8083	0.304	4	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[5]-3:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[6](C[6,6]C[5,6]C[6,6]C)(C[6]N[5,6]HH)(CCHH)(H)	C(C[5]C[5,5]C[5])(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[6](C[6,6]C[5,6]C[6,6]C)(C[6]N[5,6]HH)(CCHH)(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C(C[5]C[5,5]C[5])(CC[6]HH)(H)2	117.4280	0.000	1	117.4280	0.000	1	117.8083	0.304	4	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[5]-3:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[6](C[6,6]C[5,6]C[6]2)(C[6]N[6]HH)(CCHH)(H)	C(C[5]C[5,5]C[5])(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[6](C[6,6]C[5,6]C[6]2)(C[6]N[6]HH)(CCHH)(H){1|C<3>,1|O<2>,4|C<4>,4|H<1>}	C(C[5]C[5,5]C[5])(CC[6]HH)(H)2	118.4720	0.000	1	118.4720	0.000	1	117.8083	0.304	4	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[6a]HH)(H)2	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[6a]HH)(H)2	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(CCHH)(H){1|C<3>,2|H<1>,4|C<4>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	114.6920	0.000	1	114.6920	0.000	1	114.6920	0.000	1	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-3:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CB[5,5]O)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(CB[5,5]O)(CC[6]HH)(H)2	113.0123	0.602	3	113.0123	0.363	3	113.0123	0.363	3	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5a]-3:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[5a]HH)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CCHH)(H)	C(C[5a]C[5a]N[5a])(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[5a]HH)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CCHH)(H){1|C<3>,1|O<2>,2|C<4>}	C(C[5a]C[5a]N[5a])(CC[6]HH)(H)2	109.7010	0.000	1	109.7010	0.000	1	109.7010	0.000	1	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]HO)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]HO)(CCHH)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	113.6500	0.000	1	113.6500	0.000	1	115.0425	1.112	12	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CCHH)(H){1|Br<1>,1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	115.1740	0.000	1	115.1740	0.000	1	115.0425	1.112	12	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6](C[6]C[6]CC)2(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6](C[6]C[6]CC)2(CCHH)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	117.7590	0.000	1	117.7590	0.000	1	115.0425	1.112	12	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	114.4960	0.000	1	114.9902	0.269	5	115.0425	1.112	12	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H){2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	115.1137	0.507	4	114.9902	0.269	5	115.0425	1.112	12	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	114.7440	0.696	4	114.7440	0.484	4	115.0425	1.112	12	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	N[6]-3:C-4:H-1:H-1:	C(C[6]C[6]2H)(CN[6]HH)(H)2	C[6](C[6]C[6]CH)(C[6]N[6]HP)(CCHH)(H)	C(N[6]C[6]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CN[6]HH)(H)2	C[6](C[6]C[6]CH)(C[6]N[6]HP)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(N[6]C[6]2)(CC[6]HH)(H)2	116.1950	0.000	1	116.1950	0.000	1	118.4527	3.962	3	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	N[6]-3:C-4:H-1:H-1:	C(C[6]C[6]2H)(CN[6]HH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(N[6]C[5,6]C[6])(CC[6]HH)(H)2	C(C[6]C[6]2H)(CN[6]HH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<3>,1|H<1>,1|O<1>}	C(N[6]C[5,6]C[6])(CC[6]HH)(H)2	119.5815	0.528	2	119.5815	0.279	2	118.4527	3.962	3	115.5546	5.030	31	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:3:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-3:C-4:N-3:H-1:	C(C[6]C[6]2H)(CC[5]HN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(C[5]N[5]O[5])(CC[6]HH)(NCH)(H)	C(C[6]C[6]2H)(CC[5]HN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(C[5]N[5]O[5])(CC[6]HH)(NCH)(H)	115.9390	0.000	1	115.9390	0.000	1	115.9390	0.000	1	116.0445	0.787	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:3:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	114.8430	0.000	1	114.8430	0.000	1	115.6890	1.431	2	116.0445	0.787	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:3:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCHH)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(CCC)(H)	116.5350	0.000	1	116.5350	0.000	1	115.6890	1.431	2	116.0445	0.787	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:3:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C(C[6]C[6]2H)(CC[6a]HN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(NC[6a]H)(H)	C(C[6]C[6]2H)(CC[6a]HN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(NC[6a]H)(H)	116.8610	0.000	1	116.8610	0.000	1	116.8610	0.000	1	116.0445	0.787	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(H)	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHH)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(H)	115.1150	0.122	3	115.1150	0.015	3	115.5953	0.932	4	115.5953	0.932	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(H)	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(H)	117.0360	0.000	1	117.0360	0.000	1	115.5953	0.932	4	115.5953	0.932	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:4:3:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:C-4:C-3:	C(C[6]C[6]2H)(CC[6a]CC)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CCHH)(COO)	C(C[6]C[6]2H)(CC[6a]CC)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CCHH)(COO)	116.2220	0.000	1	116.2220	0.000	1	117.2410	2.077	2	117.2410	2.077	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	3:4:4:3:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:C-4:C-3:	C(C[6]C[6]2H)(CC[6a]CC)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(COO)	C(C[6]C[6]2H)(CC[6a]CC)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(COO)	118.2600	0.000	1	118.2600	0.000	1	117.2410	2.077	2	117.2410	2.077	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:Br-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:Br-1:H-1:H-1:	C(C[6]C[6]2H)(CBrHH)(Br)(H)	C[6](C[6]C[6]HH)2(CBrCH)(H)	C(CC[6]BrH)(Br)(H)2	C(C[6]C[6]2H)(CBrHH)(Br)(H)	C[6](C[6]C[6]HH)2(CBrCH)(H){1|Br<1>,1|C<4>,3|H<1>}	C(CC[6]BrH)(Br)(H)2	116.7230	0.000	1	116.7230	0.000	1	116.7230	0.000	1	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	B[6]-4:P[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]B[6]P[6]H)(CH3)(H)2	C[6](B[6]C[6a]2N[6])(P[6]C[6a]2N[6])(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]B[6]P[6]H)(CH3)(H)2	C[6](B[6]C[6a]2N[6])(P[6]C[6a]2N[6])(CCHH)(H){1|N<2>,9|C<3>}	C(CC[6]HH)(H)3	115.4620	0.000	1	115.4620	0.000	1	115.4620	0.000	1	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CH3)(H)2	C[6](C[3,6]C[3,6]O[3]C)(C[6]N[6]CH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[3,6]C[6]H)(CH3)(H)2	C[6](C[3,6]C[3,6]O[3]C)(C[6]N[6]CH)(CCHH)(H){1|H<1>,3|C<4>}	C(CC[6]HH)(H)3	113.1740	0.000	1	113.1740	0.000	1	113.3815	0.086	2	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CH3)(H)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[3,6]C[6]H)(CH3)(H)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|O<1>,1|O<2>,5|H<1>}	C(CC[6]HH)(H)3	113.5890	0.000	1	113.5890	0.000	1	113.3815	0.086	2	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[3,6]-4:N[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]N[6]H)(CH3)(H)2	C[6](C[3,6]C[3,6]O[3]C)(N[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[3,6]N[6]H)(CH3)(H)2	C[6](C[3,6]C[3,6]O[3]C)(N[6]C[6]CH)(CCHH)(H){2|C<4>,2|H<1>}	C(CC[6]HH)(H)3	112.7320	0.000	1	112.7320	0.000	1	112.7320	0.000	1	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,5,6]C[6]H)(CH3)(H)2	C[6](C[5,5,6]C[5,5]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[5,5,6]C[6]H)(CH3)(H)2	C[6](C[5,5,6]C[5,5]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|H<1>,1|O<2>,2|O<1>,3|C<4>}	C(CC[6]HH)(H)3	113.8240	0.000	1	113.8240	0.000	1	113.8240	0.000	1	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]2H)(CH3)(H)2	C[6](C[5,6]N[5,6]O[5]H)(C[5,6]C[5,6]2H)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[5,6]2H)(CH3)(H)2	C[6](C[5,6]N[5,6]O[5]H)(C[5,6]C[5,6]2H)(CCHH)(H){1|C<3>,2|H<1>,5|C<4>}	C(CC[6]HH)(H)3	112.7960	0.000	1	112.7960	0.000	1	112.7960	0.000	1	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6]HH)(CCHH)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C(CC[6]HH)(H)3	114.1550	1.065	3	114.1550	1.133	3	114.1723	1.185	12	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)(H)2	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[5,6]CH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)(H)2	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[5,6]CH)(CCHH)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C(CC[6]HH)(H)3	114.6762	0.851	4	114.6762	0.724	4	114.1723	1.185	12	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)(H)2	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[5a,6]CH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)(H)2	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[5a,6]CH)(CCHH)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(CC[6]HH)(H)3	113.7860	0.000	1	113.7860	0.000	1	114.1723	1.185	12	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)(H)2	C[6](C[5,6]N[5,6]C[6a]O[5])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)(H)2	C[6](C[5,6]N[5,6]C[6a]O[5])(C[6]C[6]HH)(CCHH)(H){1|H<1>,3|C<3>,3|C<4>}	C(CC[6]HH)(H)3	113.5215	2.558	2	113.5215	6.541	2	114.1723	1.185	12	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)(H)2	C[6](C[5,6]N[5,6]O[5]H)(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)(H)2	C[6](C[5,6]N[5,6]O[5]H)(C[6]C[6]CH)(CCHH)(H){1|C<3>,1|H<1>,3|C<4>}	C(CC[6]HH)(H)3	114.0340	0.000	2	114.0340	0.000	2	114.1723	1.185	12	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)(H)2	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)(H)2	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]CH)(CCHH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(CC[6]HH)(H)3	113.6290	0.000	1	113.6290	0.000	1	114.1286	1.543	7	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)(H)2	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)(H)2	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(CCHH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(CC[6]HH)(H)3	114.2025	1.094	2	114.2025	1.197	2	114.1286	1.543	7	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)(H)2	C[6](C[6,6]C[6,6]2H)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)(H)2	C[6](C[6,6]C[6,6]2H)(C[6]C[6]HH)(CCHH)(H){1|O<2>,3|H<1>,4|C<4>}	C(CC[6]HH)(H)3	112.7180	0.000	1	112.7180	0.000	1	114.1286	1.543	7	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)(H)2	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)(H)2	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCHH)(H){2|C<3>,2|C<4>,3|H<1>}	C(CC[6]HH)(H)3	116.2160	0.000	1	116.2160	0.000	1	114.1286	1.543	7	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)(H)2	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)(H)2	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CCHH)(H){1|C<4>,2|H<1>,3|C<3>}	C(CC[6]HH)(H)3	113.1290	0.000	1	113.1290	0.000	1	114.1286	1.543	7	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)(H)2	C[6](C[6,6]C[6]3)(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)(H)2	C[6](C[6,6]C[6]3)(C[6]C[6]CH)(CCHH)(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C(CC[6]HH)(H)3	114.8030	0.000	1	114.8030	0.000	1	114.1286	1.543	7	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:F-1:	C-4:F-1:F-1:F-1:	C(C[6]C[6]2F)(CF3)(H)2	C[6](C[6]C[6]HH)2(CCHH)(F)	C(CC[6]HH)(F)3	C(C[6]C[6]2F)(CF3)(H)2	C[6](C[6]C[6]HH)2(CCHH)(F){1|C<4>,4|H<1>}	C(CC[6]HH)(F)3	118.0690	0.000	1	118.0690	0.000	1	118.0690	0.000	1	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HO)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HO)(CCHH)(H){1|C<4>,1|N<3>,3|H<1>}	C(CC[6]HH)(H)3	115.6310	0.000	1	115.6310	0.000	1	114.4934	3.136	28	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6,6a]HH)(C[6]N[6,6a]CH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6,6a]HH)(C[6]N[6,6a]CH)(CCHH)(H){3|C<3>}	C(CC[6]HH)(H)3	112.3900	0.000	1	112.3900	0.000	1	114.4934	3.136	28	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]CH)(C[6]N[6]CH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]CH)(C[6]N[6]CH)(CCHH)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]HH)(H)3	113.7960	0.215	2	113.7960	0.046	2	114.4934	3.136	28	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCHH)(H){1|C<3>,1|H<1>,2|C<4>}	C(CC[6]HH)(H)3	113.8565	0.783	4	113.8565	0.612	4	114.4934	3.136	28	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]ClH)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]ClH)(C[6]C[6]HH)(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]HH)(H)3	114.9780	0.000	1	114.9780	0.000	1	114.4934	3.136	28	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]ClH)(C[6]N[6]CH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]ClH)(C[6]N[6]CH)(CCHH)(H){1|C<4>,1|S<4>,2|H<1>}	C(CC[6]HH)(H)3	112.7100	0.000	1	112.7100	0.000	1	114.4934	3.136	28	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCHH)(H){1|C<3>,2|C<4>,2|H<1>}	C(CC[6]HH)(H)3	112.3970	0.000	1	112.3970	0.000	1	114.4934	3.136	28	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]HH)(H)3	115.8460	0.000	1	114.5811	0.816	7	114.4934	3.136	28	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(H)3	114.3714	0.870	5	114.5811	0.816	7	114.4934	3.136	28	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){3|C<3>}	C(CC[6]HH)(H)3	114.3650	0.000	1	114.5811	0.816	7	114.4934	3.136	28	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]HH)(H)3	114.3700	0.000	1	117.7660	23.066	2	114.4934	3.136	28	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCHH)(H){1|C<4>,2|H<1>,3|C<3>}	C(CC[6]HH)(H)3	121.1620	0.000	1	117.7660	23.066	2	114.4934	3.136	28	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]N[5,6]HH)(C[6]C[6]HO)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]N[5,6]HH)(C[6]C[6]HO)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(CC[6]HH)(H)3	113.2200	0.000	1	113.0703	0.959	3	114.4934	3.136	28	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]N[5,6]HH)(C[6]C[6]HO)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]N[5,6]HH)(C[6]C[6]HO)(CCHH)(H){1|H<1>,1|O<2>,2|C<4>}	C(CC[6]HH)(H)3	113.9660	0.000	1	113.0703	0.959	3	114.4934	3.136	28	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]N[5,6]HH)(C[6]C[6]HO)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]N[5,6]HH)(C[6]C[6]HO)(CCHH)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[6]HH)(H)3	112.0250	0.000	1	113.0703	0.959	3	114.4934	3.136	28	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]N[6,6]HH)(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]N[6,6]HH)(C[6]C[6]CH)(CCHH)(H){2|C<4>,2|H<1>}	C(CC[6]HH)(H)3	115.5243	1.287	3	115.5243	1.656	3	114.4934	3.136	28	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]N[6,6]HH)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]2H)(CH3)(H)2	C[6](C[6]N[6,6]HH)(C[6]C[6]HH)(CCHH)(H){2|C<4>,2|H<1>}	C(CC[6]HH)(H)3	115.6530	0.194	2	115.6530	0.038	2	114.4934	3.136	28	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](C[6]C[3,6]CH)(N[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](C[6]C[3,6]CH)(N[6]C[6]CH)(CCHH)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[6]HH)(H)3	109.6810	0.000	1	109.6810	0.000	1	110.9897	3.668	3	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](C[6]C[6]CH)(N[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](C[6]C[6]CH)(N[6]C[6]CH)(CCHH)(H){1|C<2>,1|H<1>,1|O<2>,2|C<4>}	C(CC[6]HH)(H)3	110.1000	0.000	1	110.1000	0.000	1	110.9897	3.668	3	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]HH)(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(H)3	113.1880	0.000	1	113.1880	0.000	1	110.9897	3.668	3	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](N[6]C[6a]C[6]H)(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](N[6]C[6a]C[6]H)(C[6]C[6]CH)(CCHH)(H){1|C<4>,3|C<3>,3|H<1>}	C(CC[6]HH)(H)3	112.7790	0.000	1	113.0837	0.114	3	113.0837	0.114	3	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](N[6]C[6a]C[6]H)(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(H)3	C(C[6]C[6]N[6]H)(CH3)(H)2	C[6](N[6]C[6a]C[6]H)(C[6]C[6]CH)(CCHH)(H){2|C<4>,2|H<1>,3|C<3>}	C(CC[6]HH)(H)3	113.2360	0.298	2	113.0837	0.114	3	113.0837	0.114	3	114.1536	3.002	61	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-2:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]O[5,6]O[5]H)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CN)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]O[5,6]O[5]H)(C[6]C[6]HH)(CCHH)(H){1|H<1>,1|O<2>,2|C<4>}	C(CC[6]HH)(CN)(H)2	112.6850	0.000	1	112.6850	0.000	1	112.6850	0.000	1	114.1583	2.412	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[5,6]-4:C-4:H-1:	C-4:C-2:H-1:H-1:	C(C[6]C[5,6]C[6,6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]S[5]2)(CCHH)(H)	C(CC[6]HH)(CN)(H)2	C(C[6]C[5,6]C[6,6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]S[5]2)(CCHH)(H){1|C<3>,4|C<4>,5|H<1>}	C(CC[6]HH)(CN)(H)2	112.3860	0.000	1	112.3860	0.000	1	112.3860	0.000	1	114.1583	2.412	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CHHO)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(CCHH)(H)	C(CC[6]HH)(OC)(H)2	C(C[6]C[6,6]C[6]H)(CHHO)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(CCHH)(H){3|C<4>,5|H<1>}	C(CC[6]HH)(OC)(H)2	111.4470	0.000	1	111.4470	0.000	1	114.1505	4.490	4	114.1583	2.412	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CHHO)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(OC)(H)2	C(C[6]C[6,6]C[6]H)(CHHO)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)(H){1|C<3>,2|C<4>,5|H<1>}	C(CC[6]HH)(OC)(H)2	113.6730	0.000	1	113.6730	0.000	1	114.1505	4.490	4	114.1583	2.412	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CHHO)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CCHH)(H)	C(CC[6]HH)(OC)(H)2	C(C[6]C[6,6]C[6]H)(CHHO)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CCHH)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(CC[6]HH)(OC)(H)2	116.4020	0.000	1	116.4020	0.000	1	114.1505	4.490	4	114.1583	2.412	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CHHO)(H)2	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(OH)(H)2	C(C[6]C[6,6]C[6]H)(CHHO)(H)2	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCHH)(H){1|N<3>,1|O<1>,2|C<4>,6|H<1>}	C(CC[6]HH)(OH)(H)2	115.0800	0.000	1	115.0800	0.000	1	114.1505	4.490	4	114.1583	2.412	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-2:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5a,6]HH)(C[6]C[6]ClC)(CCHH)(H)	C(CC[6]HH)(CN)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5a,6]HH)(C[6]C[6]ClC)(CCHH)(H){1|C<3>,1|N<3>,2|H<1>}	C(CC[6]HH)(CN)(H)2	112.8610	0.000	1	112.8610	0.000	1	112.6760	1.053	4	114.1583	2.412	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-2:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CN)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CN)(H)2	113.2830	0.656	2	113.2830	0.431	2	112.6760	1.053	4	114.1583	2.412	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-2:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CN)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CN)(H)2	111.2770	0.000	1	111.2770	0.000	1	112.6760	1.053	4	114.1583	2.412	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[5]C[6]C)(C[6]C[6]HO)(CCHH)(H)	C(CC[6]HH)(OH)(H)2	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[5]C[6]C)(C[6]C[6]HO)(CCHH)(H){1|N<2>,1|O<2>,2|H<1>,3|C<4>}	C(CC[6]HH)(OH)(H)2	113.6730	0.000	1	113.6730	0.000	1	115.1067	0.937	10	114.1583	2.412	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHH)(H)	C(CC[6]HH)(OH)(H)2	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]HH)(OH)(H)2	114.5820	0.000	1	115.2815	0.979	2	115.1067	0.937	10	114.1583	2.412	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHH)(H)	C(CC[6]HH)(OH)(H)2	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHH)(H){1|C<3>,3|H<1>}	C(CC[6]HH)(OH)(H)2	115.9810	0.000	1	115.2815	0.979	2	115.1067	0.937	10	114.1583	2.412	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCHH)(H)	C(CC[6]HH)(OC)(H)2	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]HH)(OC)(H)2	115.7130	0.000	1	115.7130	0.000	1	115.1067	0.937	10	114.1583	2.412	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[6]CO)(C[6]C[6]HN)(CCHH)(H)	C(CC[6]HH)(OC)(H)2	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[6]CO)(C[6]C[6]HN)(CCHH)(H){1|C<4>,2|H<1>,2|O<2>}	C(CC[6]HH)(OC)(H)2	115.7820	1.037	2	115.7820	1.075	2	115.1067	0.937	10	114.1583	2.412	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(OP)(H)2	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(OP)(H)2	114.4010	0.580	2	114.4010	0.336	2	115.1067	0.937	10	114.1583	2.412	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]CC)(CCHH)(H)	C(CC[6]HH)(OS)(H)2	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]CC)(CCHH)(H){1|H<1>,5|C<3>}	C(CC[6]HH)(OS)(H)2	114.5090	0.000	1	114.5090	0.000	1	115.1067	0.937	10	114.1583	2.412	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]N[6,6]HH)2(CCHH)(H)	C(CC[6]HH)(OH)(H)2	C(C[6]C[6]2H)(CHHO)(H)2	C[6](C[6]N[6,6]HH)2(CCHH)(H){4|C<4>}	C(CC[6]HH)(OH)(H)2	116.2430	0.000	1	116.2430	0.000	1	115.1067	0.937	10	114.1583	2.412	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]N[6]H)(CHHO)(H)2	C[6](C[6]C[6]HO)(N[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(OH)(H)2	C(C[6]C[6]N[6]H)(CHHO)(H)2	C[6](C[6]C[6]HO)(N[6]C[6]HH)(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]HH)(OH)(H)2	113.8800	0.000	1	113.8800	0.000	1	113.8800	0.000	1	114.1583	2.412	21	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(CC[5]C)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[6]CH)(CCHH)(H){1|C<3>,3|C<4>,4|H<1>}	C(CC[6]HH)(CC[5]C)(H)2	117.5780	0.000	1	117.5780	0.000	1	114.2980	4.404	7	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CCHH)(H)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CCHH)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C(CC[6]HH)(CCC)(H)2	115.7290	0.000	1	115.7290	0.000	1	114.2980	4.404	7	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(COO)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCHH)(H){1|N<3>,1|O<1>,2|C<4>,3|H<1>}	C(CC[6]HH)(COO)(H)2	113.4420	1.696	2	113.4420	2.875	2	114.2980	4.404	7	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6]CH)(CCHH)(H){1|C<3>,2|C<4>,3|H<1>}	C(CC[6]HH)(CCO)(H)2	115.3410	0.000	1	115.3410	0.000	1	114.2980	4.404	7	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C(CC[6]HH)(CCO)(H)2	112.1800	0.000	1	112.1800	0.000	1	114.2980	4.404	7	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]CC)(CCHH)(H)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]CC)(CCHH)(H){3|C<4>,4|H<1>}	C(CC[6]HH)(CCC)(H)2	112.3740	0.000	1	112.3740	0.000	1	114.2980	4.404	7	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]CH)(CCHH)(H){1|O<1>,3|C<4>,3|H<1>}	C(CC[6]HH)(CCH)(H)2	114.7420	0.000	1	114.7420	0.000	1	117.3851	8.632	14	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[5,6]C[6,6]C)(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(CC[5]C)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[5,6]C[6,6]C)(C[6]C[6]CH)(CCHH)(H){1|C<3>,3|C<4>,4|H<1>}	C(CC[6]HH)(CC[5]C)(H)2	116.6980	0.000	1	116.6980	0.000	1	117.3851	8.632	14	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6,6a]C[6]H)(C[6]O[6]CC)(CCHH)(H)	C(CC[6]HH)(CC[4]C)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6,6a]C[6]H)(C[6]O[6]CC)(CCHH)(H){1|H<1>,2|C<3>,2|C<4>}	C(CC[6]HH)(CC[4]C)(H)2	116.6430	4.755	2	116.6430	22.606	2	117.3851	8.632	14	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(CCHH)(H)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(CCHH)(H){3|C<4>,5|H<1>}	C(CC[6]HH)(CCC)(H)2	115.9245	2.368	2	115.9245	5.608	2	117.3851	8.632	14	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(H){1|C<3>,1|H<1>,2|C<4>,2|O<1>}	C(CC[6]HH)(CCC)(H)2	115.6020	0.000	1	115.6020	0.000	1	117.3851	8.632	14	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(CCHH)(H)	C(CC[6]HH)(CC[5]C)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(CCHH)(H){4|C<4>,4|H<1>}	C(CC[6]HH)(CC[5]C)(H)2	120.4830	0.737	5	120.4830	0.543	5	117.3851	8.632	14	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(H){4|C<4>,4|H<1>}	C(CC[6]HH)(CCH)(H)2	114.4000	0.103	2	114.4000	0.011	2	117.3851	8.632	14	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CCHH)(H){1|H<1>,1|N<3>,1|O<2>,2|C<4>}	C(CC[6]HH)(CCH)(H)2	112.3160	0.000	1	112.3160	0.000	1	114.2849	6.418	58	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5,6]HH)(C[6]O[6]CC)(CCHH)(H)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5,6]HH)(C[6]O[6]CC)(CCHH)(H){1|C<3>,1|C<4>}	C(CC[6]HH)(CCC)(H)2	112.5095	1.467	2	112.5095	2.153	2	114.2849	6.418	58	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]HH)(COO)(H)2	110.5070	0.000	1	110.5070	0.000	1	114.2849	6.418	58	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6]CH)(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6]CH)(C[6]C[6]CH)(CCHH)(H){2|H<1>,3|C<4>}	C(CC[6]HH)(CCH)(H)2	114.3760	0.143	2	114.3760	0.020	2	114.2849	6.418	58	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6]CH)(C[6]O[6]CC)(CCHH)(H)	C(CC[6]HH)(CC[4]C)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6]CH)(C[6]O[6]CC)(CCHH)(H){2|C<3>}	C(CC[6]HH)(CC[4]C)(H)2	115.7233	2.650	7	115.7233	7.024	7	114.2849	6.418	58	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(CCHH)(H)	C(CC[6]HH)(CC[4]C)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(CCHH)(H){2|C<3>}	C(CC[6]HH)(CC[4]C)(H)2	118.5417	1.715	3	118.5417	2.940	3	114.2849	6.418	58	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(CCHH)(H)	C(CC[6]HH)(CC[4]O)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(CCHH)(H){2|C<3>}	C(CC[6]HH)(CC[4]O)(H)2	113.5070	0.000	1	113.5070	0.000	1	114.2849	6.418	58	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]CC)(CCHH)(H)	C(CC[6]HH)(CC[4]C)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]CC)(CCHH)(H){4|C<3>}	C(CC[6]HH)(CC[4]C)(H)2	113.1647	1.365	3	113.1647	1.862	3	114.2849	6.418	58	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(CCHH)(H)	C(CC[6]HH)(CC[4]O)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(CCHH)(H){2|C<3>}	C(CC[6]HH)(CC[4]O)(H)2	118.6640	1.089	4	118.6640	1.186	4	114.2849	6.418	58	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CCHH)(H)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CCHH)(H){2|C<4>,3|H<1>}	C(CC[6]HH)(CCC)(H)2	115.8350	0.000	1	115.8350	0.000	1	114.2849	6.418	58	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CC)2(CCHH)(H)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CC)2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CCO)(H)2	115.5610	0.000	1	115.5610	0.000	1	114.2849	6.418	58	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C(CC[6]HH)(CCH)(H)2	113.7045	0.265	2	115.0005	2.346	4	114.2849	6.418	58	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(CC[6]HH)(CCH)(H)2	115.9430	0.000	1	115.0005	2.346	4	114.2849	6.418	58	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H){1|H<1>,2|C<4>,2|O<2>}	C(CC[6]HH)(CCH)(H)2	116.6500	0.000	1	115.0005	2.346	4	114.2849	6.418	58	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]O[6]CC)(CCHH)(H)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]O[6]CC)(CCHH)(H){1|C<4>,1|H<1>,1|O<2>}	C(CC[6]HH)(CCC)(H)2	111.5487	0.577	12	111.5487	0.333	12	114.2849	6.418	58	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(CC[6a]O)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CC[6a]O)(H)2	114.4947	1.470	12	114.4947	2.160	12	114.2849	6.418	58	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,1|O<1>,2|H<1>}	C(CC[6]HH)(COO)(H)2	114.1785	0.258	2	113.6668	0.511	4	114.2849	6.418	58	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(COO)(H)2	113.1550	0.648	2	113.6668	0.511	4	114.2849	6.418	58	114.8355	7.886	79	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[6]C[6]2H)(CCHO)(H)2	C[6](C[6]C[5,6,6]HH)(C[6]O[6]CC)(CCHH)(H)	C(CC[6]HH)(CCC)(OH)(H)	C(C[6]C[6]2H)(CCHO)(H)2	C[6](C[6]C[5,6,6]HH)(C[6]O[6]CC)(CCHH)(H){1|C<3>,1|C<4>,1|O<2>}	C(CC[6]HH)(CCC)(OH)(H)	118.9240	0.000	1	118.9240	0.000	1	118.9240	0.000	1	118.9240	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:3:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:F-1:	C-4:C-3:N-3:H-1:	C(C[6]C[6]2F)(CCHN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(F)	C(CC[6]HH)(COO)(NCH)(H)	C(C[6]C[6]2F)(CCHN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(F){1|C<4>,4|H<1>}	C(CC[6]HH)(COO)(NCH)(H)	115.9860	0.000	1	115.9860	0.000	1	115.9860	0.000	1	114.0192	0.937	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:3:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C(C[6]C[6]2H)(CCHN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(COO)(NCH)(H)	C(C[6]C[6]2H)(CCHN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(COO)(NCH)(H)	113.9235	0.373	6	113.9235	0.139	6	113.9235	0.139	6	114.0192	0.937	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:3:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-3:C-3:H-1:	C(C[6]C[6]2H)(CCHN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(NNiC)(COO)(H)	C(C[6]C[6]2H)(CCHN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(NNiC)(COO)(H)	112.6270	0.000	1	112.6270	0.000	1	112.6270	0.000	1	114.0192	0.937	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:3:3:3:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:C-3:N-3:	C(C[6]C[6]2H)(CCCN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(CHH)2(NCH)	C(C[6]C[6]2H)(CCCN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,2|H<1>}	C(CC[6]HH)(CHH)2(NCH)	114.4490	0.000	1	114.4490	0.000	1	114.4490	0.000	1	114.4490	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:F-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:F-1:H-1:	C(C[6]C[6]2H)(CCFH)(F)(H)	C[6](C[6]C[6]HH)2(CCFH)(H)	C(CC[6]FH)(CCFH)(F)(H)	C(C[6]C[6]2H)(CCFH)(F)(H)	C[6](C[6]C[6]HH)2(CCFH)(H){1|C<4>,4|H<1>}	C(CC[6]FH)(CCFH)(F)(H)	116.2985	0.795	2	116.2985	0.633	2	116.2985	0.633	2	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[3,6]-4:C[6,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6,6]H)(CCHH)(H)2	C[6](C[3,6]C[3]C[6]O[3])(C[6,6]C[6,6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[3,6]C[6,6]H)(CCHH)(H)2	C[6](C[3,6]C[3]C[6]O[3])(C[6,6]C[6,6]C[6]C)(CCHH)(H){3|C<4>,7|H<1>}	C(CC[6]HH)(CCHH)(H)2	112.1040	0.000	1	112.1040	0.000	1	112.1040	0.000	1	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[3x6]C[6]H)(CC[6]HH)(H)2	C[6](C[3x6]C[6,6]2O[6])(C[6]C[6]CH)(CCHH)(H)	C(C[6]O[6]2C)(CC[6]HH)(H)2	C(C[6]C[3x6]C[6]H)(CC[6]HH)(H)2	C[6](C[3x6]C[6,6]2O[6])(C[6]C[6]CH)(CCHH)(H){1|C<3>,1|C<4>,3|O<2>,4|H<1>}	C(C[6]O[6]2C)(CC[6]HH)(H)2	115.7050	0.000	1	116.2862	0.179	30	116.2862	0.179	30	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[3x6]C[6]H)(CC[6]HH)(H)2	C[6](C[3x6]C[6,6]2O[6])(C[6]C[6]CH)(CCHH)(H)	C(C[6]O[6]2C)(CC[6]HH)(H)2	C(C[6]C[3x6]C[6]H)(CC[6]HH)(H)2	C[6](C[3x6]C[6,6]2O[6])(C[6]C[6]CH)(CCHH)(H){1|N<3>,2|C<4>,2|O<2>,4|H<1>}	C(C[6]O[6]2C)(CC[6]HH)(H)2	116.3149	0.461	16	116.2862	0.179	30	116.2862	0.179	30	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[3x6]C[6]H)(CC[6]HH)(H)2	C[6](C[3x6]C[6,6]2O[6])(C[6]C[6]CH)(CCHH)(H)	C(C[6]O[6]2C)(CC[6]HH)(H)2	C(C[6]C[3x6]C[6]H)(CC[6]HH)(H)2	C[6](C[3x6]C[6,6]2O[6])(C[6]C[6]CH)(CCHH)(H){2|C<4>,3|H<1>,4|O<2>}	C(C[6]O[6]2C)(CC[6]HH)(H)2	116.2040	0.000	1	116.2862	0.179	30	116.2862	0.179	30	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[3x6]C[6]H)(CC[6]HH)(H)2	C[6](C[3x6]C[6,6]2O[6])(C[6]C[6]CH)(CCHH)(H)	C(C[6]O[6]2C)(CC[6]HH)(H)2	C(C[6]C[3x6]C[6]H)(CC[6]HH)(H)2	C[6](C[3x6]C[6,6]2O[6])(C[6]C[6]CH)(CCHH)(H){2|C<4>,3|O<2>,4|H<1>}	C(C[6]O[6]2C)(CC[6]HH)(H)2	116.3033	0.387	12	116.2862	0.179	30	116.2862	0.179	30	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6,6]C[6]H)(CCHH)(H)2	C[6](C[5,6,6]N[5,5,6]C[5,6]C[6])(C[6]C[6]HO)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6,6]C[6]H)(CCHH)(H)2	C[6](C[5,6,6]N[5,5,6]C[5,6]C[6])(C[6]C[6]HO)(CCHH)(H){1|O<2>,3|C<4>,6|H<1>}	C(CC[6]HH)(CCHH)(H)2	115.4200	0.000	1	115.4200	0.000	1	115.4200	0.000	1	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,5]O[5,6]H)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,5]O[5,6]H)(C[6]C[6]HH)(CCHH)(H){1|O<1>,4|C<4>}	C(CC[6]HH)(CCHH)(H)2	117.7190	2.786	2	117.7190	7.762	2	116.2452	3.576	26	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CCHH)(H)	C(CC[6]HH)(CCCH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CCHH)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C(CC[6]HH)(CCCH)(H)2	113.5720	0.000	1	113.5720	0.000	1	116.2452	3.576	26	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[6]O[5])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[6]O[5])(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)(H)2	118.0530	0.000	2	118.0530	0.000	2	116.2452	3.576	26	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[5,6]CH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[5,6]CH)(CCHH)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(CC[6]HH)(CCHH)(H)2	113.1350	0.000	2	114.7063	7.407	3	116.2452	3.576	26	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[5,6]CH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[5,6]CH)(CCHH)(H){1|O<2>,2|H<1>,4|C<4>}	C(CC[6]HH)(CCHH)(H)2	117.8490	0.000	1	114.7063	7.407	3	116.2452	3.576	26	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[5a,6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[5a,6]HH)(CCHH)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C(CC[6]HH)(CCHH)(H)2	116.3510	0.000	1	116.3510	0.000	1	116.2452	3.576	26	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]CH)(CCHH)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(CC[6]HH)(CCHH)(H)2	114.8140	0.000	1	114.8140	0.000	1	116.2452	3.576	26	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|N<3>,2|H<1>,3|C<4>}	C(CC[6]HH)(CCHH)(H)2	116.2260	0.000	1	116.2260	0.000	1	116.2452	3.576	26	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5]2C[6])(C[6]C[6]CC)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5]2C[6])(C[6]C[6]CC)(CCHH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C(CC[6]HH)(CCHH)(H)2	113.0430	0.000	1	113.0430	0.000	1	116.2452	3.576	26	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]CH)(CCHH)(H){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	C(CC[6]HH)(CCHH)(H)2	118.3520	0.181	2	117.0568	0.598	12	116.2452	3.576	26	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]CH)(CCHH)(H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)(H)2	116.9137	0.603	4	117.0568	0.598	12	116.2452	3.576	26	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]CH)(CCHH)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C(CC[6]HH)(CCHH)(H)2	116.7203	0.517	6	117.0568	0.598	12	116.2452	3.576	26	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)(H)2	115.5810	0.000	1	115.5810	0.000	1	116.2452	3.576	26	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHO)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(H)2	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(CCHH)(H){1|C<3>,3|C<4>,6|H<1>}	C(CC[6]HH)(CCHO)(H)2	112.4440	0.000	1	112.4440	0.000	1	116.2452	3.576	26	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C[3x6]-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CC[3x6]HH)(H)2	C[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]CC)(CCHH)(H)	C(C[3x6]C[5,4x6]C[6,6]C[6])(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[3x6]HH)(H)2	C[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]CC)(CCHH)(H){3|C<4>,6|H<1>}	C(C[3x6]C[5,4x6]C[6,6]C[6])(CC[6]HH)(H)2	120.5250	0.000	1	120.5250	0.000	1	120.5250	0.000	1	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CC[5,6]HH)(H)2	C[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]CC)(CCHH)(H)	C(C[5,6]C[3x5,6]C[5]C[6])(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[5,6]HH)(H)2	C[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]CC)(CCHH)(H){3|C<4>,6|H<1>}	C(C[5,6]C[3x5,6]C[5]C[6])(CC[6]HH)(H)2	118.4410	0.000	1	118.4410	0.000	1	118.4410	0.000	1	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]2C)(C[6]N[5,6]HH)(CCHH)(H)	C(C[5]C[5]2H)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]2C)(C[6]N[5,6]HH)(CCHH)(H){1|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5]2H)(CC[6]HH)(H)2	117.0730	0.000	1	117.0730	0.000	1	117.0730	0.000	1	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CC[6]HH)(H)2	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CH)(CCHH)(H)	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[6]HH)(H)2	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CH)(CCHH)(H){1|O<1>,2|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	115.5060	0.000	1	115.5060	0.000	1	113.5405	7.726	2	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CC[6]HH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CO)(CCHH)(H)	C(C[6]C[6]2H)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[6]HH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CO)(CCHH)(H){4|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6]HH)(H)2	111.5750	0.000	1	111.5750	0.000	1	113.5405	7.726	2	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[5,6]C[6,6]C)(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(CHHO)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[5,6]C[6,6]C)(C[6]C[6]CH)(CCHH)(H){4|C<4>,4|H<1>}	C(CC[6]HH)(CHHO)(H)2	114.5710	0.000	1	114.5710	0.000	1	113.0978	3.179	9	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6a]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6a]HH)(CCHH)(H){2|C<3>,2|H<1>,3|C<4>}	C(CC[6]HH)(CCHH)(H)2	113.8090	0.000	1	113.8090	0.000	1	113.0978	3.179	9	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6a]C[6]H)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6a]C[6]H)(CCHH)(H){1|H<1>,2|C<4>,2|N<3>,3|C<3>}	C(CC[6]HH)(CH3)(H)2	110.6730	0.000	1	110.6730	0.000	1	113.0978	3.179	9	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CCHH)(H)	C(CC[6]HH)(CCCO)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CCHH)(H){3|C<4>,5|H<1>}	C(CC[6]HH)(CCCO)(H)2	111.7380	0.088	2	111.7380	0.008	2	113.0978	3.179	9	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(H)	C(CC[6]HH)(CCHO)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCHO)(H)2	113.0960	0.000	1	113.0960	0.000	1	113.0978	3.179	9	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)(H){1|N<3>,1|O<1>,2|C<4>,3|H<1>}	C(CC[6]HH)(CH3)(H)2	113.9940	0.000	1	113.9940	0.000	1	113.0978	3.179	9	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CCHH)(H)	C(CC[6]HH)(CN[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CCHH)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HH)(CN[6]HH)(H)2	116.3930	0.000	1	116.3930	0.000	1	113.0978	3.179	9	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6]2N[6])(C[6]C[6]HO)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6,6]C[6]2N[6])(C[6]C[6]HO)(CCHH)(H){2|C<3>,2|C<4>,6|H<1>}	C(CC[6]HH)(CCHH)(H)2	111.8680	0.000	1	111.8680	0.000	1	113.0978	3.179	9	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[3]HH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC)(CCHH)(H)	C(C[3]C[3,6]2C)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[3]HH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC)(CCHH)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[3]C[3,6]2C)(CC[6]HH)(H)2	117.2020	0.000	1	117.2020	0.000	1	117.2020	0.000	1	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[4]-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[4]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[4]C[6]C)(CCHH)(H)	C(C[4]C[4]O[4]C)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[4]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[4]C[6]C)(CCHH)(H){1|C<3>,2|O<2>,3|C<4>,5|H<1>}	C(C[4]C[4]O[4]C)(CC[6]HH)(H)2	115.0830	0.000	1	115.0830	0.000	1	115.0830	0.000	1	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[6]CC)(CCHH)(H)	C(C[5]O[5]2C)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[6]CC)(CCHH)(H){1|O<1>,3|C<4>,3|H<1>}	C(C[5]O[5]2C)(CC[6]HH)(H)2	112.1180	0.000	1	112.1180	0.000	1	116.7878	10.998	4	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]N[5,6]HH)(CCHH)(H)	C(C[5]C[5,5]C[5]H)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]N[5,6]HH)(CCHH)(H){2|H<1>,5|C<4>}	C(C[5]C[5,5]C[5]H)(CC[6]HH)(H)2	119.0190	0.000	1	119.0190	0.000	1	116.7878	10.998	4	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]N[6]HH)(CCHH)(H)	C(C[5]C[5]2H)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]N[6]HH)(CCHH)(H){1|C<3>,1|S<4>,2|H<1>,3|C<4>}	C(C[5]C[5]2H)(CC[6]HH)(H)2	118.0070	1.799	2	118.0070	3.236	2	116.7878	10.998	4	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CCHH)(H)	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CCHH)(H){3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	113.6984	1.259	5	113.6984	1.586	5	113.2179	0.939	12	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CCHH)(H)	C(C[6]C[6]2H)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CCHH)(H){3|C<4>,5|H<1>}	C(C[6]C[6]2H)(CC[6]HH)(H)2	113.1330	0.000	1	113.1330	0.000	1	113.2179	0.939	12	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[3,6]CH)(CCHH)(H)	C(C[6]C[6]O[6]H)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[3,6]CH)(CCHH)(H){1|O<2>,3|C<4>,4|H<1>}	C(C[6]C[6]O[6]H)(CC[6]HH)(H)2	111.7240	0.000	1	111.7240	0.000	1	113.2179	0.939	12	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(H)	C(C[6]C[6]O[6]H)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(C[6]C[6]O[6]H)(CC[6]HH)(H)2	113.0532	0.337	5	113.0532	0.114	5	113.2179	0.939	12	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6]C[6,6a]N[6]H)(C[6,6]C[6]O[6]2)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(H)2	C[6](C[6]C[6,6a]N[6]H)(C[6,6]C[6]O[6]2)(CCHH)(H){1|H<1>,2|C<4>,4|C<3>}	C(CC[6]HH)(CCHH)(H)2	117.6370	0.000	1	117.6370	0.000	1	117.6370	0.000	1	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	B[6]-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CB[6]HH)(H)2	C[6](C[6]C[6,6]HH)2(CCHH)(H)	C(B[6]C[6]2O)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CB[6]HH)(H)2	C[6](C[6]C[6,6]HH)2(CCHH)(H){2|H<1>,3|C<4>}	C(B[6]C[6]2O)(CC[6]HH)(H)2	118.8460	0.000	1	118.8460	0.000	1	118.8460	0.000	1	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HH)(CH3)(H)2	114.9930	0.000	1	114.9930	0.000	1	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HN)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HN)(CCHH)(H){1|N<3>,2|C<4>,2|H<1>}	C(CC[6]HH)(CH3)(H)2	114.1850	0.000	1	114.1850	0.000	1	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HO)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HO)(CCHH)(H){1|N<3>,2|C<4>,2|H<1>}	C(CC[6]HH)(CH3)(H)2	114.4625	0.234	2	114.4625	0.055	2	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5,6]C[5a]H)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5,6]C[5a]H)(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<2>,2|C<4>}	C(CC[6]HH)(CCHH)(H)2	114.4500	0.000	1	114.4500	0.000	1	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5]C[6]O)(C[6]C[5,6]HH)(CCHH)(H)	C(CC[5]HH)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5]C[6]O)(C[6]C[5,6]HH)(CCHH)(H){1|C<3>,2|C<4>,2|H<1>,3|O<2>}	C(CC[5]HH)(CC[6]HH)(H)2	114.2240	0.000	1	114.2240	0.000	1	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5a,6]CH)(C[6]C[5,6]CH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[5a,6]CH)(C[6]C[5,6]CH)(CCHH)(H){4|C<3>}	C(CC[6]HH)(CCHH)(H)2	116.2270	0.000	1	116.2270	0.000	1	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HH)(CH3)(H)2	114.5080	0.000	1	114.5080	0.000	1	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCHH)(H){2|C<4>,3|H<1>}	C(CC[6]HH)(CCHH)(H)2	115.5750	0.000	1	115.5750	0.000	1	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]HH)(CH3)(H)2	115.2500	0.000	1	115.2500	0.000	1	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(CCHH)(H)	C(CC[4]HO)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(CCHH)(H){2|C<3>}	C(CC[4]HO)(CC[6]HH)(H)2	121.8640	0.000	1	121.8640	0.000	1	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6a]CH)(C[6]C[6]CC)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6a]CH)(C[6]C[6]CC)(CCHH)(H){2|C<3>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	115.1450	0.240	2	115.1450	0.058	2	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6a]HH)(C[6]O[6]CO)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6a]HH)(C[6]O[6]CO)(CCHH)(H){2|C<3>}	C(CC[6]HH)(CCHH)(H)2	112.2600	0.000	1	112.2600	0.000	1	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6a]HH)(C[6]O[6]HO)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6,6a]HH)(C[6]O[6]HO)(CCHH)(H){2|C<3>}	C(CC[6]HH)(CCHH)(H)2	112.3660	0.238	2	112.3660	0.056	2	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]2H)(C[6]C[6]HO)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]2H)(C[6]C[6]HO)(CCHH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(CC[6]HH)(CH3)(H)2	116.9913	1.566	4	116.9913	2.451	4	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCHH)(H){1|C<4>,1|O<1>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	114.9680	0.000	1	114.9680	0.000	1	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CC)2(CCHH)(H)	C(CC[6]HH)(CC3)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CC)2(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]HH)(CC3)(H)2	117.6730	0.000	1	117.6730	0.000	1	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CC)2(CCHH)(H)	C(CC[6]HH)(CCHO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CC)2(CCHH)(H){2|C<4>,3|H<1>}	C(CC[6]HH)(CCHO)(H)2	113.4810	0.744	2	113.4810	0.553	2	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]CO)(CCHH)(H)	C(CC[6]HH)(CHHO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]CO)(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CHHO)(H)2	113.6440	0.000	1	113.6440	0.000	1	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCCO)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCHH)(H){2|C<4>,3|H<1>}	C(CC[6]HH)(CCCO)(H)2	115.3950	1.386	2	115.3950	1.921	2	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCHH)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]HH)(CCHH)(H)2	119.8160	8.292	2	118.2393	41.832	3	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCHH)(H){2|H<1>,3|C<4>}	C(CC[6]HH)(CCHH)(H)2	115.0860	0.000	1	118.2393	41.832	3	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CCHH)(H){1|C<4>,1|S<4>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	114.7310	0.000	1	114.7310	0.000	1	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	116.8430	0.000	1	117.2642	5.049	6	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)(H)2	117.6935	2.748	4	117.2642	5.049	6	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|S<3>,4|H<1>}	C(CC[6]HH)(CCHH)(H)2	115.9680	0.000	1	117.2642	5.049	6	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<3>,4|H<1>}	C(CC[6]HH)(CH3)(H)2	116.1970	0.000	1	115.4716	0.900	13	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CH3)(H)2	115.5508	1.023	9	115.4716	0.900	13	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|S<3>,4|H<1>}	C(CC[6]HH)(CH3)(H)2	114.9923	0.761	3	115.4716	0.900	13	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)2(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,4|H<1>}	C(CC[6]HH)2(H)2	115.6323	0.691	6	115.6506	1.964	25	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)2(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|N<4>,4|H<1>}	C(CC[6]HH)2(H)2	115.6564	1.576	19	115.6506	1.964	25	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]N[6]H)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|N<4>,4|H<1>}	C(CC[6]N[6]H)(CC[6]HH)(H)2	115.9772	0.707	4	115.9772	0.499	4	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6a]HH)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6a]HH)(CC[6]HH)(H)2	114.9785	0.661	2	114.9785	0.437	2	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCHH)(H){1|H<1>,3|C<4>}	C(CC[6]HH)(CCHH)(H)2	119.1518	1.678	6	119.1518	2.816	6	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCHH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	113.9785	0.291	2	113.9785	0.084	2	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]In[6]HH)(C[6]C[6]CC)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]In[6]HH)(C[6]C[6]CC)(CCHH)(H){2|Br<1>,2|O<2>}	C(CC[6]HH)(CCHH)(H)2	116.0550	0.000	1	116.0550	0.000	1	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]S[6]HH)2(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(H)2	C[6](C[6]S[6]HH)2(CCHH)(H){1|C<4>}	C(CC[6]HH)(CCHH)(H)2	115.9200	0.000	1	115.9200	0.000	1	115.8640	4.608	91	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-4:H-1:H-1:	C(C[6]C[6]2H)(CHHN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(NC3)(H)2	C(C[6]C[6]2H)(CHHN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(NC3)(H)2	109.9110	0.000	1	109.9110	0.000	1	109.9110	0.000	1	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[3]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H)	C(C[3]C[3]O[3]C)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[3]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[3]C[3]O[3]C)(CC[6]HH)(H)2	115.8640	0.000	1	115.8640	0.000	1	115.8640	0.000	1	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[5]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H)	C(C[5]C[5]2C)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[5]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5]C[5]2C)(CC[6]HH)(H)2	116.2655	0.894	2	116.2655	0.800	2	115.5350	2.001	3	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[5]HH)(H)2	C[6](C[6]O[6]CC)(C[6]O[6]CH)(CCHH)(H)	C(C[5]C[5]2H)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[5]HH)(H)2	C[6](C[6]O[6]CC)(C[6]O[6]CH)(CCHH)(H){1|C<3>}	C(C[5]C[5]2H)(CC[6]HH)(H)2	114.0740	0.000	1	114.0740	0.000	1	115.5350	2.001	3	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[6]HH)(H)2	C[6](C[6]C[6,6]CH)(C[6]O[6]CC)(CCHH)(H)	C(C[6]C[4]C[6]O[6])(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6]HH)(H)2	C[6](C[6]C[6,6]CH)(C[6]O[6]CC)(CCHH)(H){2|C<3>}	C(C[6]C[4]C[6]O[6])(CC[6]HH)(H)2	112.3650	0.000	1	112.3650	0.000	1	114.4983	4.223	3	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[6]HH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CCHH)(H)	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6]HH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CCHH)(H){2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CC[6]HH)(H)2	114.6650	0.000	1	114.6650	0.000	1	114.4983	4.223	3	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[6]HH)(H)2	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCHH)(H)	C(C[6]C[5,6]C[6]H)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6]HH)(H)2	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[5,6]C[6]H)(CC[6]HH)(H)2	116.4650	0.000	1	116.4650	0.000	1	114.4983	4.223	3	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]HH)(CCHH)(H){2|C<4>,3|H<1>}	C(CC[6]HH)(CCHH)(H)2	114.6637	0.628	4	114.6637	0.394	4	114.2102	0.907	6	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:N[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]HH)(CCHH)(H){2|C<4>,3|H<1>}	C(CC[6]HH)(CH3)(H)2	113.3030	0.939	2	113.3030	0.882	2	114.2102	0.907	6	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:P[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]P[6]H)(CCHH)(H)2	C[6](C[6]C[6]HS)(P[6]O[6]OO)(CCHH)(H)	C(CC[6]HH)2(H)2	C(C[6]C[6]P[6]H)(CCHH)(H)2	C[6](C[6]C[6]HS)(P[6]O[6]OO)(CCHH)(H){1|H<1>,2|C<4>}	C(CC[6]HH)2(H)2	113.4110	0.000	1	113.4110	0.000	1	113.4110	0.000	1	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	N[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](N[6]C[6]PdC)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCHN)(H)2	C(C[6]C[6]N[6]H)(CCHH)(H)2	C[6](N[6]C[6]PdC)(C[6]C[6]HH)(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CCHN)(H)2	118.3470	1.193	3	118.3470	1.423	3	118.3470	1.423	3	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	Si[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]Si[6]C[6]H)(CCHH)(H)2	C[6](Si[6]C[6,6a]CC)(C[6]C[6,6a]CH)(CCHH)(H)	C(CC[6]HH)(CH3)(H)2	C(C[6]Si[6]C[6]H)(CCHH)(H)2	C[6](Si[6]C[6,6a]CC)(C[6]C[6,6a]CH)(CCHH)(H){3|C<3>}	C(CC[6]HH)(CH3)(H)2	116.3620	0.184	2	116.3620	0.034	2	116.3620	0.034	2	115.6710	4.493	205	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[5,5]-4:C-4:O-2:H-1:	C(C[6]C[6,6]C[6]H)(CC[5,5]HO)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[5]C[6]H)(CCHH)(H)	C(C[5,5]C[5,5]C[5]O[5])(CC[6]HH)(OC)(H)	C(C[6]C[6,6]C[6]H)(CC[5,5]HO)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[5]C[6]H)(CCHH)(H){2|O<2>,3|C<4>,6|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(CC[6]HH)(OC)(H)	116.4850	0.000	1	116.4850	0.000	1	116.4850	0.000	1	116.8796	2.992	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]2H)(CCHO)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(CCHH)(H)	C(CC[6]HH)(CH3)(OH)(H)	C(C[6]C[6]2H)(CCHO)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(CCHH)(H){1|N<2>,2|C<4>,2|H<1>}	C(CC[6]HH)(CH3)(OH)(H)	115.2710	0.000	1	115.8595	0.693	2	115.8595	0.693	2	116.8796	2.992	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]2H)(CCHO)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(CCHH)(H)	C(CC[6]HH)(CH3)(OH)(H)	C(C[6]C[6]2H)(CCHO)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(CCHH)(H){1|N<3>,2|C<4>,2|H<1>}	C(CC[6]HH)(CH3)(OH)(H)	116.4480	0.000	1	115.8595	0.693	2	115.8595	0.693	2	116.8796	2.992	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5,6]-4:C-4:O-2:H-1:	C(C[6]C[6]2H)(CC[5,6]HO)(H)2	C[6](C[6]C[6,6]HH)2(CCHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[6]HH)(OC)(H)	C(C[6]C[6]2H)(CC[5,6]HO)(H)2	C[6](C[6]C[6,6]HH)2(CCHH)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[6]HH)(OC)(H)	119.8400	0.000	1	119.8400	0.000	1	119.8400	0.000	1	116.8796	2.992	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C(C[6]C[6]2H)(CC[5]HO)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(C[5]C[5]2H)(CC[6]HH)(OH)(H)	C(C[6]C[6]2H)(CC[5]HO)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(C[5]C[5]2H)(CC[6]HH)(OH)(H)	116.3540	0.000	1	116.3540	0.000	1	116.3540	0.000	1	116.8796	2.992	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C(C[6]C[6]2H)(CCHN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6a]HN)(CC[6]HH)(NOO)(H)	C(C[6]C[6]2H)(CCHN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6a]HN)(CC[6]HH)(NOO)(H)	113.9350	0.000	1	113.9350	0.000	1	113.9350	0.000	1	113.9350	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:3:3:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-3:N-3:	C(C[6]C[6]2H)(CCCN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(CCHH)(COO)(NCH)	C(C[6]C[6]2H)(CCCN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)(COO)(NCH)	118.6530	0.232	2	118.6530	0.054	2	117.9363	1.319	4	117.9363	1.319	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:3:3:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-3:N-3:	C(C[6]C[6]2H)(CCCN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(CHHO)(COO)(NCH)	C(C[6]C[6]2H)(CCCN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(CC[6]HH)(CHHO)(COO)(NCH)	117.2195	1.360	2	117.2195	1.849	2	117.9363	1.319	4	117.9363	1.319	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]2H)(CCCH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6]2H)(CCCH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|N<3>,1|P<4>,2|H<1>}	C(CC[6]HH)(CH3)2(H)	117.6630	0.000	1	117.6630	0.000	1	117.6630	0.000	1	115.4335	2.547	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:C-4:H-1:	C(C[6]C[6]2H)(CC[6]CH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(C[6]C[6]2H)(CC[6]HH)(CCHH)(H)	C(C[6]C[6]2H)(CC[6]CH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,4|H<1>}	C(C[6]C[6]2H)(CC[6]HH)(CCHH)(H)	113.8960	0.000	1	113.8960	0.000	1	113.8960	0.000	1	115.4335	2.547	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	S-4:S-4:C-4:H-1:	C(C[6]C[6]2H)(CHSS)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(SC[6a]OO)2(CC[6]HH)(H)	C(C[6]C[6]2H)(CHSS)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	C(SC[6a]OO)2(CC[6]HH)(H)	115.2710	0.000	1	115.2710	0.000	1	115.2710	0.000	1	115.4335	2.547	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	N[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](N[6]C[6]CuC)(C[6]N[6]HH)(CCHH)(H)	C(CC[6]HH)(CH3)2(H)	C(C[6]C[6]N[6]H)(CCCH)(H)2	C[6](N[6]C[6]CuC)(C[6]N[6]HH)(CCHH)(H){2|C<4>,2|H<1>}	C(CC[6]HH)(CH3)2(H)	114.9040	0.000	1	114.9040	0.000	1	114.9040	0.000	1	115.4335	2.547	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:4:2:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[6]C[6,6]C[6]H)(CCCO)(H)2	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(CCl2H)(CH3)(OC)	C(C[6]C[6,6]C[6]H)(CCCO)(H)2	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(CCHH)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(CC[6]HH)(CCl2H)(CH3)(OC)	117.8350	0.000	1	117.8350	0.000	1	117.8350	0.000	1	117.8350	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:O-2:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]O)(CC[6a]HH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCHH)(OH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]O)(CC[6a]HH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCHH)(OH){3|C<4>,5|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	116.7270	0.000	1	116.7270	0.000	1	116.3065	0.354	2	117.0360	4.997	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:O-2:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]O)(CC[6a]HH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCHH)(OH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]O)(CC[6a]HH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCHH)(OH){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	115.8860	0.000	1	115.8860	0.000	1	116.3065	0.354	2	117.0360	4.997	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[3,6]-4:C-4:O-2:	C[5a]-3:C-4:H-1:H-1:	C(C[6]C[3,6]C[6,6]O)(CC[5a]HH)(H)2	C[6](C[6,6]C[5,6,6]C[6]C)(C[3,6]C[3]C[6]O[3])(CCHH)(OH)	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[3,6]C[6,6]O)(CC[5a]HH)(H)2	C[6](C[6,6]C[5,6,6]C[6]C)(C[3,6]C[3]C[6]O[3])(CCHH)(OH){3|C<4>,7|H<1>}	C(C[5a]C[5a]2)(CC[6]HH)(H)2	114.4990	0.000	1	114.4990	0.000	1	114.4990	0.000	1	117.0360	4.997	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:O-2:	C[5]-3:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]O)(CC[5]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(OH)	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]O)(CC[5]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(OH){3|C<4>,5|H<1>}	C(C[5]C[5]2)(CC[6]HH)(H)2	114.3030	0.000	1	114.3030	0.000	1	114.3030	0.000	1	117.0360	4.997	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:O-2:	C[5a]-3:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]O)(CC[5a]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(OH)	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]O)(CC[5a]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(OH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[5a]C[5a]2)(CC[6]HH)(H)2	116.0260	0.636	2	118.4232	4.111	6	118.4232	4.111	6	117.0360	4.997	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:O-2:	C[5a]-3:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]O)(CC[5a]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(OH)	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]O)(CC[5a]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(OH){1|O<2>,3|C<4>,4|H<1>}	C(C[5a]C[5a]2)(CC[6]HH)(H)2	120.4620	0.294	2	118.4232	4.111	6	118.4232	4.111	6	117.0360	4.997	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:O-2:	C[5a]-3:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]O)(CC[5a]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(OH)	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]O)(CC[5a]HH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(OH){3|C<4>,5|H<1>}	C(C[5a]C[5a]2)(CC[6]HH)(H)2	118.7815	0.050	2	118.4232	4.111	6	118.4232	4.111	6	117.0360	4.997	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]2O)(CC[6a]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(OH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2O)(CC[6a]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(OH){2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]HH)(H)2	115.4420	0.000	1	115.4420	0.000	1	115.4420	0.000	1	117.0360	4.997	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CCHH)(OH)	C(CC[6]HH)(H)3	C(C[6]C[6]2O)(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CCHH)(OH){1|C<3>,1|H<1>,2|C<4>}	C(CC[6]HH)(H)3	114.8710	0.000	1	114.8710	0.000	1	115.7738	0.474	4	115.7738	0.474	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]O[6]CH)(CCHH)(OH)	C(CC[6]HH)(H)3	C(C[6]C[6]2O)(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]O[6]CH)(CCHH)(OH){1|C<4>,2|H<1>}	C(CC[6]HH)(H)3	116.5460	0.000	1	116.5460	0.000	1	115.7738	0.474	4	115.7738	0.474	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CH3)(H)2	C[6](C[6]C[6]HH)2(CCHH)(OC)	C(CC[6]HH)(H)3	C(C[6]C[6]2O)(CH3)(H)2	C[6](C[6]C[6]HH)2(CCHH)(OC){1|C<4>,4|H<1>}	C(CC[6]HH)(H)3	115.8390	0.045	2	115.8390	0.002	2	115.7738	0.474	4	115.7738	0.474	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2O)(CHHO)(H)2	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CCHH)(OC)	C(CC[6]HH)(OC)(H)2	C(C[6]C[6]2O)(CHHO)(H)2	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CCHH)(OC){1|H<1>,1|O<2>,2|C<3>}	C(CC[6]HH)(OC)(H)2	111.7750	0.000	1	111.7750	0.000	1	111.7750	0.000	1	111.7750	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-2:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CN)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CN){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCH)(H)2	116.6030	0.000	1	116.6030	0.000	1	116.6030	0.000	1	116.6030	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6]-4:C-4:C-2:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[3x6]C[6]C)(CC[6]HH)(H)2	C[6](C[3x6]C[6,6]2O[6])(C[6]C[6]HH)(CCHH)(CN)	C(C[6]C[6]O[6]C)(CC[6]HH)(H)2	C(C[6]C[3x6]C[6]C)(CC[6]HH)(H)2	C[6](C[3x6]C[6,6]2O[6])(C[6]C[6]HH)(CCHH)(CN){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	C(C[6]C[6]O[6]C)(CC[6]HH)(H)2	115.8620	0.000	2	115.8620	0.000	2	115.8620	0.000	2	116.9340	1.720	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6,6]-4:C-4:O-2:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6,6]O)(CC[6]HH)(H)2	C[6](C[5,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]C[6]H)(CCHH)(OH)	C(C[6]C[6]O[6]H)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6,6]O)(CC[6]HH)(H)2	C[6](C[5,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]C[6]H)(CCHH)(OH){1|N<3>,1|O<1>,2|O<2>,3|C<4>,3|H<1>}	C(C[6]C[6]O[6]H)(CC[6]HH)(H)2	120.5620	0.000	1	120.5620	0.000	1	120.5620	0.000	1	116.9340	1.720	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]O)(CCHH)(H)2	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]HO)(CCHH)(OH)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]O)(CCHH)(H)2	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]HO)(CCHH)(OH){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	C(CC[6]HH)(CCHH)(H)2	117.6640	0.000	1	117.6640	0.000	1	117.6640	0.000	1	116.9340	1.720	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:O-2:	C[5,5,6]-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]O)(CC[5,5,6]HH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCHH)(OC)	C(C[5,5,6]C[5,6]2O[5,5])(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]O)(CC[5,5,6]HH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCHH)(OC){3|C<4>,5|H<1>}	C(C[5,5,6]C[5,6]2O[5,5])(CC[6]HH)(H)2	118.1060	0.000	1	118.1060	0.000	1	118.1060	0.000	1	116.9340	1.720	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]O)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2H)(CCHH)(OH)	C(C[5]C[5,6]C[5]H)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]O)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2H)(CCHH)(OH){1|C<3>,4|H<1>,5|C<4>}	C(C[5]C[5,6]C[5]H)(CC[6]HH)(H)2	115.0320	0.000	1	115.0320	0.000	1	115.0320	0.000	1	116.9340	1.720	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-2:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CN)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CN){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HH)(CH3)(H)2	116.3880	0.000	1	116.3880	0.000	1	116.3880	0.000	1	116.9340	1.720	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2O)(CCHH)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CCHH)(OH)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2O)(CCHH)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CCHH)(OH){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	116.9860	0.000	1	116.9860	0.000	1	116.8000	0.159	7	116.9340	1.720	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2O)(CCHH)(H)2	C[6](C[6]C[6,6]HH)2(CCHH)(ON)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2O)(CCHH)(H)2	C[6](C[6]C[6,6]HH)2(CCHH)(ON){2|H<1>,3|C<4>}	C(CC[6]HH)(CCHH)(H)2	117.2420	0.247	2	117.2420	0.061	2	116.8000	0.159	7	116.9340	1.720	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2O)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(OH)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2O)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(OH){1|C<4>,2|O<1>}	C(CC[6]HH)(CCHH)(H)2	116.6700	0.000	1	116.6700	0.000	1	116.8000	0.159	7	116.9340	1.720	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2O)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(OC)	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]2O)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(OC){1|C<4>,4|H<1>}	C(CC[6]HH)(CH3)(H)2	116.3465	0.196	2	116.3465	0.038	2	116.8000	0.159	7	116.9340	1.720	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2O)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(OC)	C(CC[6]HH)(CHHO)(H)2	C(C[6]C[6]2O)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(OC){1|C<4>,4|H<1>}	C(CC[6]HH)(CHHO)(H)2	116.7670	0.000	1	116.7670	0.000	1	116.8000	0.159	7	116.9340	1.720	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:2:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C(C[6]C[5,6]C[6]O)(CC[5]CH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2H)(CCHH)(OH)	C(C[5]C[5,6]C[5]H)(CC[6]HH)(CHHO)(H)	C(C[6]C[5,6]C[6]O)(CC[5]CH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2H)(CCHH)(OH){1|C<3>,4|H<1>,5|C<4>}	C(C[5]C[5,6]C[5]H)(CC[6]HH)(CHHO)(H)	118.4190	0.000	1	118.4190	0.000	1	118.4190	0.000	1	118.4190	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:3:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CH3)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCHH)(CHO)	C(CC[6]HH)(H)3	C(C[6]C[6,6]C[6]C)(CH3)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCHH)(CHO){1|C<3>,3|C<4>,3|H<1>}	C(CC[6]HH)(H)3	114.6790	0.000	1	114.6790	0.000	1	114.6790	0.000	1	116.7990	12.329	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:3:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-3:	C-4:Cl-1:Cl-1:Cl-1:	C(C[6]C[6]2C)(CCl3)(H)2	C[6](C[6]C[6]HH)(C[6]O[6]HH)(CCHH)(COO)	C(CC[6]HH)(Cl)3	C(C[6]C[6]2C)(CCl3)(H)2	C[6](C[6]C[6]HH)(C[6]O[6]HH)(CCHH)(COO){1|Br<1>,1|C<3>,1|C<4>}	C(CC[6]HH)(Cl)3	120.8520	0.000	1	120.8520	0.000	1	120.8520	0.000	1	116.7990	12.329	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:3:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[5a,6]HN)(C[6]C[6]HH)(CCHH)(CCH)	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[5a,6]HN)(C[6]C[6]HH)(CCHH)(CCH){2|C<3>,2|H<1>}	C(CC[6]HH)(H)3	114.8660	0.000	1	114.8660	0.000	1	114.8660	0.000	1	116.7990	12.329	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:3:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:N-3:	C-4:O-2:H-1:H-1:	C(C[6]C[5,6]C[6]N)(CHHO)(H)2	C[6](C[5,6]C[5,6]Se[5]H)(C[6]C[6]HH)(CCHH)(NHS)	C(CC[6]HH)(OSi)(H)2	C(C[6]C[5,6]C[6]N)(CHHO)(H)2	C[6](C[5,6]C[5,6]Se[5]H)(C[6]C[6]HH)(CCHH)(NHS){1|Se<2>,1|C<4>,1|O<2>,3|H<1>}	C(CC[6]HH)(OSi)(H)2	115.0360	0.000	1	115.0360	0.000	1	115.0360	0.000	1	115.0360	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:3:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(COO)	C(CC[6]HH)(CCN)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(COO){1|C<3>,3|H<1>}	C(CC[6]HH)(CCN)(H)2	114.3620	0.000	1	114.3620	0.000	1	114.3620	0.000	1	115.4310	2.286	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:3:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:N-3:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2N)(CCHH)(H)2	C[6](C[6]C[6]HO)(C[6]O[6]HO)(CCHH)(NOO)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2N)(CCHH)(H)2	C[6](C[6]C[6]HO)(C[6]O[6]HO)(CCHH)(NOO){1|C<4>,1|H<1>,1|O<2>}	C(CC[6]HH)(COO)(H)2	116.5000	0.000	1	116.5000	0.000	1	116.5000	0.000	1	115.4310	2.286	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCHH)(CHN)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCHH)(CHN){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C(CC[6]HH)(CCHH)(H)2	115.8415	0.521	2	115.8415	0.272	2	119.1819	3.261	10	119.1819	3.261	10	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CNO)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CNO){1|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)(H)2	120.0170	0.411	8	120.0170	0.169	8	119.1819	3.261	10	119.1819	3.261	10	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:3:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-3:	C-4:C-4:C-4:H-1:	C(C[6]C[6]2C)(CCCH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CNO)	C(CC[6]HH)(CCHH)2(H)	C(C[6]C[6]2C)(CCCH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CNO){1|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)2(H)	118.1170	0.000	1	118.1170	0.000	1	118.1170	0.000	1	118.1170	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	3:3:4:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6a]-3:B[5]-3:C-4:H-1:	C(C[6]C[6,6]C[6]C)(CC[6a]B[5]H)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(B[5]O[5]2)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]C)(CC[6a]B[5]H)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)(CH3){1|B<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(B[5]O[5]2)(CC[6]HH)(H)	115.6830	0.000	1	115.6830	0.000	1	115.6830	0.000	1	115.6830	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C[5]-3:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCHH)(CH3)	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]C)(CC[5]HH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCHH)(CH3){2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]2)(CC[6]HH)(H)2	119.0120	0.000	1	119.0120	0.000	1	119.0120	0.000	1	117.8452	4.271	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[5]-3:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CC[5]HH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3)	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(CC[5]HH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5]2)(CC[6]HH)(H)2	117.6400	0.000	1	116.9385	0.984	2	116.9385	0.984	2	117.8452	4.271	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[5]-3:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CC[5]HH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3)	C(C[5]C[5]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(CC[5]HH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3){1|O<2>,3|H<1>,4|C<4>}	C(C[5]C[5]2)(CC[6]HH)(H)2	116.2370	0.000	1	116.9385	0.984	2	116.9385	0.984	2	117.8452	4.271	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[5a]-3:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CC[5a]HH)(H)2	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3)	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(CC[5a]HH)(H)2	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,3|C<4>,4|H<1>}	C(C[5a]C[5a]2)(CC[6]HH)(H)2	117.6875	0.110	2	117.6875	0.012	2	117.6875	0.012	2	117.8452	4.271	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6]-3:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CC[6]HH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3)	C(C[6]C[6]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(CC[6]HH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2)(CC[6]HH)(H)2	116.1605	1.186	2	116.1605	1.406	2	116.1605	1.406	2	117.8452	4.271	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	3:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-3:C-4:H-1:H-1:	C(C[6]C[6]2C)(CC[6]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CH3)	C(C[6]C[6]2)(CC[6]HH)(H)2	C(C[6]C[6]2C)(CC[6]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CH3){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2)(CC[6]HH)(H)2	122.1770	0.000	1	122.1770	0.000	1	122.1770	0.000	1	117.8452	4.271	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	3:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C[5]-3:C-4:O-2:H-1:	C(C[6]C[5,6]C[6]C)(CC[5]HO)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCHH)(CH3)	C(C[5]C[5]2)(CC[6]HH)(OH)(H)	C(C[6]C[5,6]C[6]C)(CC[5]HO)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5]2)(CC[6]HH)(OH)(H)	118.8235	0.046	2	118.8235	0.002	2	118.8235	0.002	2	120.1103	2.734	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	3:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[5a]-3:C-4:O-2:H-1:	C(C[6]C[6,6]C[6]C)(CC[5a]HO)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3)	C(C[5a]C[5a]2)(CC[6]HH)(OH)(H)	C(C[6]C[6,6]C[6]C)(CC[5a]HO)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3){4|C<4>,4|H<1>}	C(C[5a]C[5a]2)(CC[6]HH)(OH)(H)	120.5295	0.470	2	120.5295	0.221	2	120.5295	0.221	2	120.1103	2.734	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	3:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[5]-3:C-4:O-2:H-1:	C(C[6]C[6]2C)(CC[5]HO)(H)2	C[6](C[6]C[6]CH)2(CCHH)(CH3)	C(C[5]C[5]2)(CC[6]HH)(OC)(H)	C(C[6]C[6]2C)(CC[5]HO)(H)2	C[6](C[6]C[6]CH)2(CCHH)(CH3){1|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2)(CC[6]HH)(OC)(H)	119.5070	0.000	1	119.5070	0.000	1	119.2140	0.172	2	120.1103	2.734	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	3:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[5]-3:C-4:O-2:H-1:	C(C[6]C[6]2C)(CC[5]HO)(H)2	C[6](C[6]C[6]CH)2(CCHH)(CH3)	C(C[5]C[5]2)(CC[6]HH)(OH)(H)	C(C[6]C[6]2C)(CC[5]HO)(H)2	C[6](C[6]C[6]CH)2(CCHH)(CH3){1|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2)(CC[6]HH)(OH)(H)	118.9210	0.000	1	118.9210	0.000	1	119.2140	0.172	2	120.1103	2.734	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	3:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-3:C-4:O-2:H-1:	C(C[6]C[6]2C)(CC[6]HO)(H)2	C[6](C[6]C[5]C[6]H)(C[6]C[6]HO)(CCHH)(CH3)	C(C[6]C[6]2)(CC[6]HH)(OC)(H)	C(C[6]C[6]2C)(CC[6]HO)(H)2	C[6](C[6]C[5]C[6]H)(C[6]C[6]HO)(CCHH)(CH3){2|C<4>,2|O<2>,4|H<1>}	C(C[6]C[6]2)(CC[6]HH)(OC)(H)	123.7780	0.000	1	123.7780	0.000	1	121.8740	7.250	2	120.1103	2.734	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	3:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-3:C-4:O-2:H-1:	C(C[6]C[6]2C)(CC[6]HO)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CH3)	C(C[6]C[6]2)(CC[6]HH)(OC)(H)	C(C[6]C[6]2C)(CC[6]HO)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CH3){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2)(CC[6]HH)(OC)(H)	119.9700	0.000	1	119.9700	0.000	1	121.8740	7.250	2	120.1103	2.734	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[3,6]-4:C[6]-4:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[6]C[3,6]C[6]C)(CF3)(H)2	C[6](C[3,6]C[6,6a]C[3]N[3])(C[6]N[6]HH)(CCHH)(CH3)	C(CC[6]HH)(F)3	C(C[6]C[3,6]C[6]C)(CF3)(H)2	C[6](C[3,6]C[6,6a]C[3]N[3])(C[6]N[6]HH)(CCHH)(CH3){1|S<4>,3|C<3>}	C(CC[6]HH)(F)3	119.6860	0.000	1	119.6860	0.000	1	119.6860	0.000	1	116.1514	1.321	35	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CH3)(H)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[5,6]C[6]C)(CH3)(H)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(CCHH)2{3|H<1>,4|C<4>}	C(CC[6]HH)(H)3	116.6060	0.000	1	116.4965	0.024	2	115.7974	0.698	5	116.1514	1.321	35	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CH3)(H)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[5,6]C[6]C)(CH3)(H)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(CCHH)2{4|C<4>,4|H<1>}	C(CC[6]HH)(H)3	116.3870	0.000	1	116.4965	0.024	2	115.7974	0.698	5	116.1514	1.321	35	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CH3)(H)2	C[6](C[5,6]N[5,6]C[5]O)(C[6]C[6]HH)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[5,6]C[6]C)(CH3)(H)2	C[6](C[5,6]N[5,6]C[5]O)(C[6]C[6]HH)(CCHH)2{1|C<4>,2|H<1>,3|C<3>}	C(CC[6]HH)(H)3	115.3313	0.755	3	115.3313	0.569	3	115.7974	0.698	5	116.1514	1.321	35	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CH3)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCHH)(CHHO)	C(CC[6]HH)(H)3	C(C[6]C[6,6]C[6]C)(CH3)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCHH)(CHHO){1|C<3>,3|C<4>,3|H<1>}	C(CC[6]HH)(H)3	116.9610	0.000	1	116.9610	0.000	1	116.9610	0.000	1	116.1514	1.321	35	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]O[6]CH)(CCHH)(CH3)	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]O[6]CH)(CCHH)(CH3){1|C<4>,2|H<1>}	C(CC[6]HH)(H)3	115.5400	0.000	1	115.5400	0.000	1	116.0595	1.041	28	116.1514	1.321	35	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CH3)	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CH3){1|N<3>,2|O<1>}	C(CC[6]HH)(H)3	115.5150	0.000	1	115.5150	0.000	1	116.0595	1.041	28	116.1514	1.321	35	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6]HO)(C[6]O[6]HO)(CCHH)(CH3)	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]C[6]HO)(C[6]O[6]HO)(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	C(CC[6]HH)(H)3	118.3850	2.943	2	118.3850	8.661	2	116.0595	1.041	28	116.1514	1.321	35	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(CCHH)2{1|C<3>,1|C<4>,1|H<1>}	C(CC[6]HH)(H)3	115.7590	0.215	2	115.9238	0.347	18	116.0595	1.041	28	116.1514	1.321	35	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(CCHH)2{1|C<3>,1|C<4>}	C(CC[6]HH)(H)3	115.4425	0.186	2	115.9238	0.347	18	116.0595	1.041	28	116.1514	1.321	35	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(CCHH)2{1|Mo<5>,1|C<3>,1|C<4>}	C(CC[6]HH)(H)3	116.0161	0.631	14	115.9238	0.347	18	116.0595	1.041	28	116.1514	1.321	35	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]O[6]HH)2(CCHH)(CHHO)	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]O[6]HH)2(CCHH)(CHHO){1|B<3>}	C(CC[6]HH)(H)3	116.1845	0.372	4	116.1845	0.139	4	116.0595	1.041	28	116.1514	1.321	35	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]O[6]HH)2(CCHH)2	C(CC[6]HH)(H)3	C(C[6]C[6]2C)(CH3)(H)2	C[6](C[6]O[6]HH)2(CCHH)2{1|P<4>}	C(CC[6]HH)(H)3	115.2365	0.138	2	115.2365	0.019	2	116.0595	1.041	28	116.1514	1.321	35	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-2:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(CN)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3){4|C<4>,4|H<1>}	C(CC[6]HH)(CN)(H)2	116.9310	0.000	1	116.9310	0.000	1	116.9310	0.000	1	116.5223	2.476	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CHHO)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CCHH)(CH3)	C(CC[6]HH)(OC)(H)2	C(C[6]C[6,6]C[6]C)(CHHO)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CCHH)(CH3){4|C<4>,4|H<1>}	C(CC[6]HH)(OC)(H)2	119.0790	1.069	3	119.0790	1.142	3	119.0790	1.142	3	116.5223	2.476	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-2:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)2(CCHH)(CH3)	C(CC[6]HH)(CN)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)2(CCHH)(CH3){2|H<1>,3|C<4>}	C(CC[6]HH)(CN)(H)2	116.5880	0.000	1	116.5880	0.000	1	116.5880	0.000	1	116.5223	2.476	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2C)(CHHO)(H)2	C[6](C[6]C[4,6]HH)(C[6]C[5,6]HH)(CCHH)(CH3)	C(CC[6]HH)(OH)(H)2	C(C[6]C[6]2C)(CHHO)(H)2	C[6](C[6]C[4,6]HH)(C[6]C[5,6]HH)(CCHH)(CH3){2|H<1>,3|C<4>}	C(CC[6]HH)(OH)(H)2	115.9883	0.423	3	115.9883	0.179	3	116.3011	1.297	10	116.5223	2.476	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2C)(CHHO)(H)2	C[6](C[6]C[5]C[6]H)(C[6]C[6]HO)(CCHH)(CH3)	C(CC[6]HH)(OH)(H)2	C(C[6]C[6]2C)(CHHO)(H)2	C[6](C[6]C[5]C[6]H)(C[6]C[6]HO)(CCHH)(CH3){2|C<4>,2|O<2>,4|H<1>}	C(CC[6]HH)(OH)(H)2	118.3790	0.000	2	118.3790	0.000	2	116.3011	1.297	10	116.5223	2.476	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2C)(CHHO)(H)2	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCHH)(CH3)	C(CC[6]HH)(OH)(H)2	C(C[6]C[6]2C)(CHHO)(H)2	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCHH)(CH3){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]HH)(OH)(H)2	116.1190	0.000	1	115.6576	0.079	5	116.3011	1.297	10	116.5223	2.476	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2C)(CHHO)(H)2	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCHH)(CH3)	C(CC[6]HH)(OH)(H)2	C(C[6]C[6]2C)(CHHO)(H)2	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCHH)(CH3){2|C<3>,2|H<1>}	C(CC[6]HH)(OH)(H)2	115.5422	0.127	4	115.6576	0.079	5	116.3011	1.297	10	116.5223	2.476	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:S-2:H-1:H-1:	C(C[6]C[6]2C)(CHHS)(H)2	C[6](C[6]C[6]HH)2(CCHH)2	C(CC[6]HH)(SC)(H)2	C(C[6]C[6]2C)(CHHS)(H)2	C[6](C[6]C[6]HH)2(CCHH)2{1|C<4>,4|H<1>}	C(CC[6]HH)(SC)(H)2	115.2305	0.647	2	115.2305	0.419	2	115.2305	0.419	2	116.5223	2.476	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:Se-2:H-1:H-1:	C(C[6]C[6]2C)(CSeHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)2	C(CC[6]HH)(SeC)(H)2	C(C[6]C[6]2C)(CSeHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)2{1|C<4>,4|H<1>}	C(CC[6]HH)(SeC)(H)2	114.8480	0.990	2	114.8480	0.980	2	114.8480	0.980	2	116.5223	2.476	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[3,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[3,6]C[6]C)(CCHH)(H)2	C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[3,6]C[6]C)(CCHH)(H)2	C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6]CH)(CCHH)(CH3){2|C<4>,2|H<1>}	C(CC[6]HH)(CCC)(H)2	120.5170	0.000	1	120.5170	0.000	1	120.5170	0.000	1	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCHH)(CH3){1|O<2>,3|C<3>,3|H<1>}	C(CC[6]HH)(CCH)(H)2	116.8490	0.000	1	116.8490	0.000	1	117.1292	0.063	5	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]HH)(CCHH)(CCHO)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]HH)(CCHH)(CCHO){3|C<4>,4|H<1>}	C(CC[6]HH)(CCH)(H)2	116.9380	0.000	1	116.9380	0.000	1	117.1292	0.063	5	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]N[5,6]C[5]O)(C[6]C[6]HH)(CCHH)2	C(CC[6]HH)(CNO)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]N[5,6]C[5]O)(C[6]C[6]HH)(CCHH)2{1|C<4>,2|H<1>,3|C<3>}	C(CC[6]HH)(CNO)(H)2	117.2863	0.176	3	117.2863	0.031	3	117.1292	0.063	5	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3){3|C<4>,5|H<1>}	C(CC[6]HH)(CCC)(H)2	115.4460	0.000	1	115.4460	0.000	1	117.2888	1.238	25	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,3|C<4>,4|H<1>}	C(CC[6]HH)(CCC)(H)2	114.9930	0.000	1	114.9930	0.000	1	117.2888	1.238	25	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[5,6]C[6,6]C)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[5,6]C[6,6]C)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(CC[6]HH)(CCH)(H)2	119.1375	0.428	2	119.1375	0.183	2	117.2888	1.238	25	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,1|C<4>,2|H<1>,2|O<1>}	C(CC[6]HH)(CCH)(H)2	117.0800	1.227	3	117.0800	1.507	3	117.2888	1.238	25	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,3|C<4>,4|H<1>}	C(CC[6]HH)(CCC)(H)2	117.1803	1.254	6	117.3484	1.005	10	117.2888	1.238	25	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3){2|C<3>,2|C<4>,4|H<1>}	C(CC[6]HH)(CCC)(H)2	117.5040	0.000	1	117.3484	1.005	10	117.2888	1.238	25	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3){4|C<4>,4|H<1>}	C(CC[6]HH)(CCC)(H)2	117.6327	0.614	3	117.3484	1.005	10	117.2888	1.238	25	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,3|C<4>,4|H<1>}	C(CC[6]HH)(CCO)(H)2	118.3250	0.000	1	118.3250	0.000	1	117.2888	1.238	25	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,2|C<4>,4|H<1>}	C(CC[6]HH)(COO)(H)2	116.6080	0.000	1	117.2364	0.133	5	117.2888	1.238	25	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3){4|C<4>,4|H<1>}	C(CC[6]HH)(COO)(H)2	117.3935	0.112	4	117.2364	0.133	5	117.2888	1.238	25	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CCHH)(CH3){4|C<4>,4|H<1>}	C(CC[6]HH)(CCH)(H)2	117.1380	0.380	2	117.1380	0.145	2	117.2888	1.238	25	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CCHH)(CH3)	C(CC[6]HH)(CCO)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CCHH)(CH3){2|H<1>,3|C<4>}	C(CC[6]HH)(CCO)(H)2	116.1590	0.000	1	116.1590	0.000	1	116.7249	0.826	10	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6,6a]HO)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6,6a]HO)(C[6]C[6]CH)(CCHH)(CH3){1|H<1>,1|O<2>,2|C<3>}	C(CC[6]HH)(CCH)(H)2	116.3073	1.261	3	116.3073	1.590	3	116.7249	0.826	10	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCHH)(CH3){1|C<4>,1|O<1>,2|H<1>}	C(CC[6]HH)(CCH)(H)2	117.1690	0.000	1	117.1690	0.000	1	116.7249	0.826	10	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHH)(CH3){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]HH)(CCH)(H)2	116.7570	0.000	1	116.7570	0.000	1	116.7249	0.826	10	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)2(CCHH)(CH3)	C(CC[6]HH)(CCC)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)2(CCHH)(CH3){1|C<3>,2|C<4>,2|H<1>}	C(CC[6]HH)(CCC)(H)2	116.3425	0.483	2	116.3425	0.233	2	116.7249	0.826	10	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)2(CCHH)(CH3)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)2(CCHH)(CH3){1|C<4>,1|N<2>,2|H<1>}	C(CC[6]HH)(CCH)(H)2	117.2950	0.000	1	117.2950	0.000	1	116.7249	0.826	10	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)2(CCHH)(CH3)	C(CC[6]HH)(COO)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]CH)2(CCHH)(CH3){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HH)(COO)(H)2	118.2620	0.000	1	118.2620	0.000	1	116.7249	0.826	10	117.2106	1.272	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:O-2:H-1:	C(C[6]C[6]2C)(CCHO)(H)2	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CCHH)(CH3)	C(CC[6]HH)(CCC)(OH)(H)	C(C[6]C[6]2C)(CCHO)(H)2	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CCHH)(CH3){2|H<1>,3|C<4>}	C(CC[6]HH)(CCC)(OH)(H)	119.4170	0.945	2	119.4170	0.892	2	119.4170	0.892	2	119.4170	0.892	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:3:3:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:N-3:C-3:H-1:	C(C[6]C[6]2C)(CCHN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CH3)	C(CC[6]HH)(NNiC)(COO)(H)	C(C[6]C[6]2C)(CCHN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CH3){1|C<4>,4|H<1>}	C(CC[6]HH)(NNiC)(COO)(H)	117.9210	0.000	1	117.9210	0.000	1	117.9210	0.000	1	117.9210	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(CCHH)(CH3)	C(CC[6]HH)(CCHO)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(CCHH)(CH3){1|C<3>,3|C<4>,4|H<1>}	C(CC[6]HH)(CCHO)(H)2	117.7670	0.000	1	117.7670	0.000	1	118.3943	0.775	3	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(CCHH)2{3|H<1>,4|C<4>}	C(CC[6]HH)(CCHH)(H)2	119.4010	0.000	1	118.7080	0.960	2	118.3943	0.775	3	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(H)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(CCHH)2{4|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)(H)2	118.0150	0.000	1	118.7080	0.960	2	118.3943	0.775	3	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5]-4:C[6]-4:C[6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[5]C[6]2)(CCHH)(H)2	C[6](C[5]C[5]2Zr)(C[6]C[6]HH)2(CCHH)	C(CC[6]HH)(CCCH)(H)2	C(C[6]C[5]C[6]2)(CCHH)(H)2	C[6](C[5]C[5]2Zr)(C[6]C[6]HH)2(CCHH){3|C<4>,6|H<1>}	C(CC[6]HH)(CCCH)(H)2	116.1400	0.000	1	116.1400	0.000	1	116.7993	0.567	3	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[5]-4:C[6]-4:C[6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[5]C[6]2)(CCHH)(H)2	C[6](C[5]C[5]N[5]H)(C[6]C[6]HH)2(CCHH)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[5]C[6]2)(CCHH)(H)2	C[6](C[5]C[5]N[5]H)(C[6]C[6]HH)2(CCHH){1|O<2>,3|C<4>,6|H<1>}	C(CC[6]HH)(CCHH)(H)2	117.1290	0.694	2	117.1290	0.482	2	116.7993	0.567	3	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(CCHO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(CC[6]HH)(CCHO)(H)2	117.1210	0.000	2	117.5767	0.623	3	117.0084	1.103	7	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(CCHO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,1|C<4>,2|H<1>,2|O<1>}	C(CC[6]HH)(CCHO)(H)2	118.4880	0.000	1	117.5767	0.623	3	117.0084	1.103	7	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CCHH)(CH3)	C(CC[5]HH)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CCHH)(CH3){3|C<4>,5|H<1>}	C(CC[5]HH)(CC[6]HH)(H)2	116.9250	0.000	1	116.9250	0.000	1	117.0084	1.103	7	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CCHH)(CH3)	C(CC[6]HH)(CCHO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CCHH)(CH3){1|C<3>,3|C<4>,4|H<1>}	C(CC[6]HH)(CCHO)(H)2	117.9870	0.000	1	116.4680	1.760	3	117.0084	1.103	7	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CCHH)(CH3)	C(CC[6]HH)(CCHO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CCHH)(CH3){4|C<4>,4|H<1>}	C(CC[6]HH)(CCHO)(H)2	115.7085	0.241	2	116.4680	1.760	3	117.0084	1.103	7	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CCHH)(CH3)	C(CC[6]HH)(CCCH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(CC[6]HH)(CCCH)(H)2	117.0360	0.000	1	117.0360	0.000	1	116.9355	2.188	33	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[3]O[6]H)(CCHH)(CH3)	C(CC[6]HH)(CCHO)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[3]O[6]H)(CCHH)(CH3){1|H<1>,2|C<4>,4|C<3>}	C(CC[6]HH)(CCHO)(H)2	121.1060	0.000	1	121.1060	0.000	1	116.9355	2.188	33	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCHH)(CH3)	C(CC[6]HH)(CCHO)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCHH)(CH3){1|C<4>,1|O<1>,2|H<1>}	C(CC[6]HH)(CCHO)(H)2	117.7480	0.000	1	117.7480	0.000	1	116.9355	2.188	33	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCHH)(CHHO)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCHH)(CHHO){2|C<4>,3|H<1>}	C(CC[6]HH)(CCHH)(H)2	119.4790	0.000	1	119.4790	0.000	1	116.9355	2.188	33	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CH3)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CH3){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]HH)(CCHH)(H)2	119.9050	0.000	1	119.9050	0.000	1	116.9355	2.188	33	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]N[6]HH)2(CCHH)2	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]N[6]HH)2(CCHH)2{1|C<3>,2|H<1>}	C(CC[6]HH)(CCHH)(H)2	116.0190	0.688	6	116.0190	0.473	6	116.9355	2.188	33	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]N[6]HH)2(CCHH)2	C(CC[6]HH)(CH3)(H)2	C(C[6]C[6]2C)(CCHH)(H)2	C[6](C[6]N[6]HH)2(CCHH)2{1|C<3>,2|H<1>}	C(CC[6]HH)(CH3)(H)2	116.7039	1.157	22	116.7039	1.338	22	116.9355	2.188	33	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[3,6]-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CC[3,6]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CH3)	C(C[3,6]C[3,6]C[6]O[3])(CC[6]HH)(H)2	C(C[6]C[6]2C)(CC[3,6]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CH3){1|C<3>,1|C<4>,2|H<1>}	C(C[3,6]C[3,6]C[6]O[3])(CC[6]HH)(H)2	121.7180	0.000	1	121.7180	0.000	1	121.7180	0.000	1	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[3]-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CC[3]HH)(H)2	C[6](C[6]C[5,6]HO)(C[6]C[6]CC)(CCHH)(CH3)	C(C[3]C[3]2H)(CC[6]HH)(H)2	C(C[6]C[6]2C)(CC[3]HH)(H)2	C[6](C[6]C[5,6]HO)(C[6]C[6]CC)(CCHH)(CH3){1|O<1>,2|C<3>}	C(C[3]C[3]2H)(CC[6]HH)(H)2	117.1070	0.000	1	117.1070	0.000	1	117.1070	0.000	1	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CC[6]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CH3)	C(C[6]C[6]2H)(CC[6]HH)(H)2	C(C[6]C[6]2C)(CC[6]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CH3){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(CC[6]HH)(H)2	121.5990	0.000	1	121.5990	0.000	1	122.4015	1.288	2	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CC[6]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CH3)	C(C[6]C[6]2O)(CC[6]HH)(H)2	C(C[6]C[6]2C)(CC[6]HH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CH3){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2O)(CC[6]HH)(H)2	123.2040	0.000	1	123.2040	0.000	1	122.4015	1.288	2	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:N-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2N)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(NCHH)	C(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2N)(CCHH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(NCHH){1|C<4>,4|H<1>}	C(CC[6]HH)(CCHH)(H)2	118.1890	0.249	2	118.1890	0.062	2	118.1890	0.062	2	117.3754	3.194	52	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-4:O-2:H-1:	C(C[6]C[6]2C)(CCHO)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CCHH)(CH3)	C(CC[6]HH)(CCCO)(OH)(H)	C(C[6]C[6]2C)(CCHO)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CCHH)(CH3){2|C<4>,3|H<1>}	C(CC[6]HH)(CCCO)(OH)(H)	120.5430	0.000	1	120.5430	0.000	1	120.5430	0.000	1	124.7297	13.146	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:2:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-4:O-2:H-1:	C(C[6]C[6]2C)(CC[6]HO)(H)2	C[6](C[6]C[5]C[6]H)(C[6]C[6]HO)(CCHH)(CH3)	C(C[6]C[6]2H)(CC[6]HH)(OH)(H)	C(C[6]C[6]2C)(CC[6]HO)(H)2	C[6](C[6]C[5]C[6]H)(C[6]C[6]HO)(CCHH)(CH3){2|C<4>,2|O<2>,4|H<1>}	C(C[6]C[6]2H)(CC[6]HH)(OH)(H)	126.8230	0.000	2	126.8230	0.000	2	126.8230	0.000	2	124.7297	13.146	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	S-4:S-4:C-4:H-1:	C(C[6]C[6]2C)(CHSS)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CH3)	C(SC[6a]OO)2(CC[6]HH)(H)	C(C[6]C[6]2C)(CHSS)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CH3){1|O<2>,4|H<1>}	C(SC[6a]OO)2(CC[6]HH)(H)	115.9350	0.000	1	115.9350	0.000	1	115.9350	0.000	1	115.9350	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	2:2:4:4:	4:4:4:1:	C[6]-4:C-4:O-2:H-1:	S[6]-2:S[6]-2:C-4:C-4:	C[6]-4:C-4:C-4:H-1:	C(C[6]S[6]2C)(CC[6]CH)(OSi)(H)	C[6](S[6]C[6])2(CCHO)(CH3)	C(C[6]S[6]2C)(CC[6]HO)(CH3)(H)	C(C[6]S[6]2C)(CC[6]CH)(OSi)(H)	C[6](S[6]C[6])2(CCHO)(CH3){1|C<4>,4|H<1>}	C(C[6]S[6]2C)(CC[6]HO)(CH3)(H)	112.9150	0.000	1	112.9150	0.000	1	112.9150	0.000	1	112.9150	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	2:3:4:1:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	O[6]-2:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)(OC)(H)	C[6](O[6]C[6,6])(C[6]C[6]H)(CCHO)(H)	C(CC[6]HO)(H)3	C(C[6]C[6]O[6]H)(CH3)(OC)(H)	C[6](O[6]C[6,6])(C[6]C[6]H)(CCHO)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]HO)(H)3	113.1310	0.000	1	113.1310	0.000	1	113.1310	0.000	1	113.1310	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	2:3:4:1:	4:4:2:1:	C[6]-4:C-4:O-2:H-1:	S[6]-2:C[6]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]S[6]H)(CCHO)(OC)(H)	C[6](S[6]C[6,6a])(C[6]C[6]N)(CCHO)(H)	C(CC[6]HO)(CCHO)(OC)(H)	C(C[6]C[6]S[6]H)(CCHO)(OC)(H)	C[6](S[6]C[6,6a])(C[6]C[6]N)(CCHO)(H){1|H<1>,2|C<3>}	C(CC[6]HO)(CCHO)(OC)(H)	113.8160	0.000	1	113.8160	0.000	1	113.8160	0.000	1	113.8160	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	2:3:4:1:	4:4:4:1:	C[6]-4:C-4:O-2:H-1:	N[6]-2:C[6]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6]H)(CCCH)(OH)(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCHO)(H)	C(CC[6]HO)(CH3)2(H)	C(C[6]C[6]N[6]H)(CCCH)(OH)(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCHO)(H){2|C<4>}	C(CC[6]HO)(CH3)2(H)	112.5210	1.076	4	112.5210	1.158	4	112.5210	1.158	4	112.5210	1.158	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	2:4:4:1:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	O[6]-2:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)(OS)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCHO)(H)	C(CC[6]HO)(H)3	C(C[6]C[6]O[6]H)(CH3)(OS)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCHO)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[6]HO)(H)3	114.4370	0.000	1	114.4370	0.000	1	114.4370	0.000	1	114.4370	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	2:4:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	O[6]-2:C[6]-4:C-4:H-1:	C-4:N-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHN)(OH)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCHO)(H)	C(CC[6]HO)(NCHH)(H)2	C(C[6]C[6]O[6]H)(CHHN)(OH)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCHO)(H){2|C<3>,2|H<1>}	C(CC[6]HO)(NCHH)(H)2	110.5854	1.719	5	110.5854	2.954	5	110.5854	2.954	5	110.5854	2.954	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	2:4:4:1:	4:4:2:1:	C[6]-4:C-4:O-2:H-1:	O[6]-2:C[6]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]H)(CCHO)(OH)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCHO)(H)	C(CC[6]HO)(CCHO)(OH)(H)	C(C[6]C[6]O[6]H)(CCHO)(OH)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCHO)(H){1|H<1>,1|N<2>,1|N<3>,1|O<2>}	C(CC[6]HO)(CCHO)(OH)(H)	115.8390	0.000	1	115.8390	0.000	1	115.8390	0.000	1	115.8390	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(OH)(H)	C[6](C[6]C[6]O)(N[6]C[6]C)(CCHO)(H)	C(CC[6]HO)(H)3	C(C[6]C[6]N[6]H)(CH3)(OH)(H)	C[6](C[6]C[6]O)(N[6]C[6]C)(CCHO)(H){1|Mo<8>,1|C<4>,2|H<1>}	C(CC[6]HO)(H)3	111.6580	0.000	1	111.6580	0.000	1	111.6580	0.000	1	111.6580	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	3:3:4:1:	4:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6,6a]-3:C[6]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6,6a]C[6]H)(CCHO)(OC)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCHO)(H)	C(CC[6]HO)(CHHO)(OC)(H)	C(C[6]C[6,6a]C[6]H)(CCHO)(OC)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCHO)(H){1|O<2>,2|C<3>,2|H<1>}	C(CC[6]HO)(CHHO)(OC)(H)	115.0260	0.000	1	115.0260	0.000	1	115.0260	0.000	1	114.7120	0.197	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	3:3:4:1:	4:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6,6a]-3:N[6]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6,6a]N[6]H)(CCHO)(OC)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]O)(CCHO)(H)	C(CC[6]HO)(CCHO)(OC)(H)	C(C[6]C[6,6a]N[6]H)(CCHO)(OC)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]O)(CCHO)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]HO)(CCHO)(OC)(H)	114.3980	0.000	1	114.3980	0.000	1	114.3980	0.000	1	114.7120	0.197	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CH3)(OH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCHO)(H)	C(CC[6]HO)(H)3	C(C[6]C[6,6a]C[6]H)(CH3)(OH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCHO)(H){1|N<3>,2|C<3>,3|H<1>}	C(CC[6]HO)(H)3	112.9400	0.000	1	112.9400	0.000	1	112.9400	0.000	1	112.9400	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	3:4:4:1:	4:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6,6a]C[6]H)(CCHO)(OC)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(CCHO)(H)	C(CC[6]HO)(CH3)(OC)(H)	C(C[6]C[6,6a]C[6]H)(CCHO)(OC)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(CCHO)(H){2|H<1>,3|C<3>}	C(CC[6]HO)(CH3)(OC)(H)	114.4330	0.000	1	114.4330	0.000	1	113.5995	1.389	2	113.5995	1.389	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	3:4:4:1:	4:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6,6a]C[6]H)(CCHO)(OC)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(CCHO)(H)	C(CC[6]HO)(CHHO)(OC)(H)	C(C[6]C[6,6a]C[6]H)(CCHO)(OC)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(CCHO)(H){1|H<1>,2|O<2>,3|C<3>}	C(CC[6]HO)(CHHO)(OC)(H)	112.7660	0.000	1	112.7660	0.000	1	113.5995	1.389	2	113.5995	1.389	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	3:4:4:1:	4:4:4:4:	C[6]-4:C-4:O-2:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[6]C[6]2H)(CC3)(OH)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(CCHO)(H)	C(CC[6]HO)(CH3)3	C(C[6]C[6]2H)(CC3)(OH)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(CCHO)(H){2|C<3>}	C(CC[6]HO)(CH3)3	118.1870	0.000	1	118.1870	0.000	1	118.1870	0.000	1	118.1870	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	3:4:4:4:	4:2:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-3:C[6]-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2C)(CHHO)(OH)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCHO)(CH3)	C(CC[6]HO)(OH)(H)2	C(C[6]C[6]2C)(CHHO)(OH)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCHO)(CH3){2|C<4>,2|H<1>}	C(CC[6]HO)(OH)(H)2	114.8943	0.140	3	114.8943	0.020	3	114.8943	0.020	3	114.8943	0.020	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	3:4:4:4:	4:3:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-3:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(OH)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CCHO)(CH3)	C(CC[6]HO)(CCC)(H)2	C(C[6]C[6]2C)(CCHH)(OH)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CCHO)(CH3){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]HO)(CCC)(H)2	117.7740	0.000	1	117.7740	0.000	1	117.7740	0.000	1	117.7740	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	3:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C-4:Cl-1:H-1:	C(C[6]C[6]O[6]H)(CC[6a]ClH)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(H)	C(C[6a]C[6a]2)(CC[6]HO)(Cl)(H)	C(C[6]C[6]O[6]H)(CC[6a]ClH)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(CC[6]HO)(Cl)(H)	111.9440	0.000	1	111.9440	0.000	1	111.9440	0.000	1	111.9440	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	3:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C(C[6]C[6]O[6]H)(CC[6a]HO)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(H)	C(C[6a]C[6a]2)(CC[6]HO)(OC)(H)	C(C[6]C[6]O[6]H)(CC[6a]HO)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(CC[6]HO)(OC)(H)	112.1730	0.000	1	112.1730	0.000	1	112.1730	0.000	1	112.1730	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[5,6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]O[6]H)(CH3)(OH)(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(H)3	C(C[6]C[5,6]O[6]H)(CH3)(OH)(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CCHO)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HO)(H)3	111.6060	0.000	1	111.6060	0.000	1	111.6060	0.000	1	111.9145	0.190	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)(OC)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(H)3	C(C[6]C[6]O[6]H)(CH3)(OC)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[6]HO)(H)3	112.2230	0.000	1	112.2230	0.000	1	112.2230	0.000	1	111.9145	0.190	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:O-2:H-1:	C[5,6]-4:N[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[5,6]N[6]H)(CHHO)(OH)(H)	C[6](C[5,6]C[5,6]S[5]H)(N[6]C[5a,6])(CCHO)(H)	C(CC[6]HO)(OH)(H)2	C(C[6]C[5,6]N[6]H)(CHHO)(OH)(H)	C[6](C[5,6]C[5,6]S[5]H)(N[6]C[5a,6])(CCHO)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C(CC[6]HO)(OH)(H)2	112.7905	0.106	4	112.7905	0.011	4	112.7905	0.011	4	112.6854	1.607	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(OC)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(OC)(H)2	C(C[6]C[6]O[6]H)(CHHO)(OC)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C(CC[6]HO)(OC)(H)2	114.5360	0.000	1	114.5360	0.000	1	112.6329	2.511	8	112.6854	1.607	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(OC)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(OSi)(H)2	C(C[6]C[6]O[6]H)(CHHO)(OC)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[6]HO)(OSi)(H)2	114.1600	0.000	1	114.1600	0.000	1	112.6329	2.511	8	112.6854	1.607	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(OC)(H)	C[6](C[6]C[6]O[6]H)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(OC)(H)2	C(C[6]C[6]O[6]H)(CHHO)(OC)(H)	C[6](C[6]C[6]O[6]H)(O[6]C[6])(CCHO)(H){1|H<1>,2|O<2>,3|C<4>}	C(CC[6]HO)(OC)(H)2	112.8930	0.000	1	112.8930	0.000	1	112.6329	2.511	8	112.6854	1.607	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(OH)(H)	C[6](C[6]C[5a,6]CH)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(OC)(H)2	C(C[6]C[6]O[6]H)(CHHO)(OH)(H)	C[6](C[6]C[5a,6]CH)(O[6]C[6])(CCHO)(H){2|C<3>,2|H<1>}	C(CC[6]HO)(OC)(H)2	113.4280	0.197	2	113.4280	0.039	2	112.6329	2.511	8	112.6854	1.607	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHO)(H)	C(CC[6]HO)(OH)(H)2	C(C[6]C[6]O[6]H)(CHHO)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(CC[6]HO)(OH)(H)2	110.6950	0.000	1	110.6950	0.000	1	112.6329	2.511	8	112.6854	1.607	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(OH)(H)2	C(C[6]C[6]O[6]H)(CHHO)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(CC[6]HO)(OH)(H)2	110.2860	0.000	1	110.2860	0.000	1	112.6329	2.511	8	112.6854	1.607	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(OH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(OH)(H)2	C(C[6]C[6]O[6]H)(CHHO)(OH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(CC[6]HO)(OH)(H)2	111.6370	0.000	1	111.6370	0.000	1	112.6329	2.511	8	112.6854	1.607	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:3:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(OC)(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(CCH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(OC)(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCHO)(H){1|O<1>,3|C<4>}	C(CC[6]HO)(CCH)(H)2	111.5640	0.000	1	111.5640	0.000	1	111.0560	0.516	2	110.9733	0.279	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:3:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(OH)(H)	C[6](C[6]C[6]CN)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(CCH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(OH)(H)	C[6](C[6]C[6]CN)(O[6]C[6])(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HO)(CCH)(H)2	110.5480	0.000	1	110.5480	0.000	1	111.0560	0.516	2	110.9733	0.279	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:3:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHN)(OH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(NOO)(H)2	C(C[6]C[6]O[6]H)(CHHN)(OH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H){1|C<3>,1|O<2>,3|H<1>}	C(CC[6]HO)(NOO)(H)2	110.8080	0.000	1	110.8080	0.000	1	110.8080	0.000	1	110.9733	0.279	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:3:2:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[6]C[6]O[6]H)(CCHO)(OC)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(CCH)(OC)(H)	C(C[6]C[6]O[6]H)(CCHO)(OC)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(H){1|C<3>,1|H<1>,1|O<1>}	C(CC[6]HO)(CCH)(OC)(H)	113.8895	0.060	2	113.8895	0.004	2	113.8895	0.004	2	113.8895	0.004	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(OC)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(CCCH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(OC)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HO)(CCCH)(H)2	112.6090	0.000	1	112.6090	0.000	1	113.1603	0.322	3	113.6140	1.557	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(CH3)(H)2	C(C[6]C[6]O[6]H)(CCHH)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(H){1|N<3>,1|O<1>,2|H<1>}	C(CC[6]HO)(CH3)(H)2	113.7430	0.000	1	113.7430	0.000	1	113.1603	0.322	3	113.6140	1.557	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(OH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(CCCH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(OH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HO)(CCCH)(H)2	113.1290	0.000	1	113.1290	0.000	1	113.1603	0.322	3	113.6140	1.557	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[5]HH)(OH)(H)	C[6](C[6]C[5]O[6]H)(O[6]C[6])(CCHO)(H)	C(C[5]C[5]O[5]H)(CC[6]HO)(H)2	C(C[6]C[6]O[6]H)(CC[5]HH)(OH)(H)	C[6](C[6]C[5]O[6]H)(O[6]C[6])(CCHO)(H){1|H<1>,1|N<3>,1|O<2>,3|C<4>}	C(C[5]C[5]O[5]H)(CC[6]HO)(H)2	114.0677	1.719	3	114.0677	2.953	3	114.0677	2.953	3	113.6140	1.557	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[5,6]-4:O[6]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[5,6]O[6]H)(CCHO)(OC)(H)	C[6](C[5,6]C[5,6]N[5]H)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(CHHO)(OC)(H)	C(C[6]C[5,6]O[6]H)(CCHO)(OC)(H)	C[6](C[5,6]C[5,6]N[5]H)(O[6]C[6])(CCHO)(H){1|C<4>,1|H<1>,1|O<2>,1|S<2>,3|C<3>}	C(CC[6]HO)(CHHO)(OC)(H)	115.2270	0.000	1	115.2270	0.000	1	113.8215	3.951	2	112.6892	1.640	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[5,6]-4:O[6]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[5,6]O[6]H)(CCHO)(OC)(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(CHHO)(OC)(H)	C(C[6]C[5,6]O[6]H)(CCHO)(OC)(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CCHO)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C(CC[6]HO)(CHHO)(OC)(H)	112.4160	0.000	1	112.4160	0.000	1	113.8215	3.951	2	112.6892	1.640	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]H)(CCHO)(OC)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(CHHO)(OC)(H)	C(C[6]C[6]O[6]H)(CCHO)(OC)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C(CC[6]HO)(CHHO)(OC)(H)	112.4340	0.000	1	112.0157	0.132	3	112.1230	0.134	4	112.6892	1.640	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]H)(CCHO)(OC)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(CHHO)(OC)(H)	C(C[6]C[6]O[6]H)(CCHO)(OC)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C(CC[6]HO)(CHHO)(OC)(H)	111.7740	0.000	1	112.0157	0.132	3	112.1230	0.134	4	112.6892	1.640	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]H)(CCHO)(OC)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(CHHO)(OC)(H)	C(C[6]C[6]O[6]H)(CCHO)(OC)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,2|N<2>}	C(CC[6]HO)(CHHO)(OC)(H)	111.8390	0.000	1	112.0157	0.132	3	112.1230	0.134	4	112.6892	1.640	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]H)(CCHO)(OH)(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHO)(H)	C(CC[6]HO)(CCCH)(OH)(H)	C(C[6]C[6]O[6]H)(CCHO)(OH)(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(CC[6]HO)(CCCH)(OH)(H)	112.4450	0.000	1	112.4450	0.000	1	112.1230	0.134	4	112.6892	1.640	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:4:4:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:C-4:C-4:H-1:	C(C[6]C[6]O[6]H)(CC[6]CH)(OH)(H)	C[6](C[6]C[6]HO)(O[6]C[5,6])(CCHO)(H)	C(C[6]C[6]O[6]H)(CC[6]HO)(CH3)(H)	C(C[6]C[6]O[6]H)(CC[6]CH)(OH)(H)	C[6](C[6]C[6]HO)(O[6]C[5,6])(CCHO)(H){1|H<1>,1|O<2>,3|C<4>}	C(C[6]C[6]O[6]H)(CC[6]HO)(CH3)(H)	116.3560	0.000	1	116.3560	0.000	1	116.3560	0.000	1	116.3560	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:4:4:2:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[6]C[6]O[6]H)(CCCO)(OC)(H)	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCHO)(H)	C(CC[6]HO)(CH3)2(OC)	C(C[6]C[6]O[6]H)(CCCO)(OC)(H)	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCHO)(H){1|C<3>,2|C<4>,2|H<1>}	C(CC[6]HO)(CH3)2(OC)	117.4340	0.000	1	117.4340	0.000	1	116.6087	1.580	3	116.6087	1.580	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:4:4:2:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[6]C[6]O[6]H)(CCCO)(OC)(H)	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCHO)(H)	C(CC[6]HO)(CH3)2(OH)	C(C[6]C[6]O[6]H)(CCCO)(OC)(H)	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCHO)(H){1|C<3>,2|C<4>,2|H<1>}	C(CC[6]HO)(CH3)2(OH)	117.2300	0.000	1	117.2300	0.000	1	116.6087	1.580	3	116.6087	1.580	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:1:	4:4:4:2:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[6]C[6]O[6]H)(CCCO)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(H)	C(CC[6]HO)(CCHH)(CH3)(OH)	C(C[6]C[6]O[6]H)(CCCO)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(H){1|C<3>,1|C<4>,1|O<1>}	C(CC[6]HO)(CCHH)(CH3)(OH)	115.1620	0.000	1	115.1620	0.000	1	116.6087	1.580	3	116.6087	1.580	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:2:	4:1:1:1:	C[6]-4:C-4:N-2:H-1:	C[6]-4:N[6]-2:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]O)(CH3)(NC)(H)	C[6](C[6]C[6]HH)(N[6]C[6,6])(CCHN)(OH)	C(CC[6]HN)(H)3	C(C[6]C[6]N[6]O)(CH3)(NC)(H)	C[6](C[6]C[6]HH)(N[6]C[6,6])(CCHN)(OH){1|H<1>,3|C<3>}	C(CC[6]HN)(H)3	113.6450	0.000	1	113.6450	0.000	1	113.6450	0.000	1	113.9645	0.204	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:2:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]O)(CH3)(OC)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHO)(OH)	C(CC[6]HO)(H)3	C(C[6]C[6]O[6]O)(CH3)(OC)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHO)(OH){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HO)(H)3	114.2840	0.000	1	114.2840	0.000	1	114.2840	0.000	1	113.9645	0.204	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:2:	4:3:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	C-4:C-3:H-1:H-1:	C(C[6]C[6]O[6]O)(CCHH)(OC)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHO)(OC)	C(CC[6]HO)(CNO)(H)2	C(C[6]C[6]O[6]O)(CCHH)(OC)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHO)(OC){2|H<1>,3|C<4>}	C(CC[6]HO)(CNO)(H)2	111.1940	0.000	1	111.1940	0.000	1	111.1940	0.000	1	111.1940	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:2:	4:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	C-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]O)(CCHO)(OH)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHO)(OH)	C(CC[6]HO)(CCHH)(OH)(H)	C(C[6]C[6]O[6]O)(CCHO)(OH)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHO)(OH){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HO)(CCHH)(OH)(H)	118.9970	0.000	1	118.9970	0.000	1	118.9970	0.000	1	118.9970	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:4:	4:2:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]C)(CHHO)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHO)(CH3)	C(CC[6]HO)(OC)(H)2	C(C[6]C[6]O[6]C)(CHHO)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHO)(CH3){2|H<1>,3|C<4>}	C(CC[6]HO)(OC)(H)2	114.3530	0.000	1	114.3530	0.000	1	114.3530	0.000	1	114.3530	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:4:	4:3:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]O[6]C)(CCHH)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(CH3)	C(CC[6]HO)(CC[5a]O)(H)2	C(C[6]C[6]O[6]C)(CCHH)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(CH3){2|C<4>,3|H<1>}	C(CC[6]HO)(CC[5a]O)(H)2	112.1030	0.000	1	112.1030	0.000	1	112.1030	0.000	1	112.1030	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CCHH)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(CH3)	C(CC[5]HH)(CC[6]HO)(H)2	C(C[6]C[6]O[6]C)(CCHH)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(CH3){1|C<3>,1|C<4>,3|H<1>}	C(CC[5]HH)(CC[6]HO)(H)2	113.4660	0.000	1	113.4660	0.000	1	113.2480	0.050	3	113.2480	0.050	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:2:4:4:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]C)(CCHH)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(CH3)	C(CC[6]HO)(CCHH)(H)2	C(C[6]C[6]O[6]C)(CCHH)(OH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(CH3){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]HO)(CCHH)(H)2	113.1390	0.167	2	113.1390	0.028	2	113.2480	0.050	3	113.2480	0.050	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	3:3:4:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C(C[6]C[6]2H)(CC[6a]2H)(OH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHO)(H)	C(C[6a]C[6a]2)2(CC[6]HO)(H)	C(C[6]C[6]2H)(CC[6a]2H)(OH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHO)(H){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)2(CC[6]HO)(H)	112.0780	0.000	1	112.0780	0.000	1	112.0780	0.000	1	112.0780	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	3:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C(C[6]C[6]2H)(CC[6a]HO)(OH)(H)	C[6](C[6]C[6]CH)(C[6]N[6]O)(CCHO)(H)	C(C[6a]C[6a]2)(CC[6]HO)(OC)(H)	C(C[6]C[6]2H)(CC[6a]HO)(OH)(H)	C[6](C[6]C[6]CH)(C[6]N[6]O)(CCHO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]HO)(OC)(H)	116.1300	0.000	1	116.1300	0.000	1	116.1300	0.000	1	116.1300	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	3:4:4:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C(C[6]C[6]2H)(CC[6a]CH)(OH)(H)	C[6](C[6]C[6]CH)(C[6]N[6]O)(CCHO)(H)	C(C[6a]C[6a]2)(CC[6]HO)(CH3)(H)	C(C[6]C[6]2H)(CC[6a]CH)(OH)(H)	C[6](C[6]C[6]CH)(C[6]N[6]O)(CCHO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]HO)(CH3)(H)	113.0405	0.032	2	113.0405	0.001	2	113.0405	0.001	2	113.0405	0.001	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-2:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(CC)(H)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CH3)(CC)(H)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	110.2895	1.705	2	110.2895	2.906	2	110.2895	2.906	2	111.8020	4.156	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C(C[6]C[6]2H)(CF3)(OC)(H)	C[6](C[6]C[6]HH)(C[6]O[6]O)(CCHO)(H)	C(CC[6]HO)(F)3	C(C[6]C[6]2H)(CF3)(OC)(H)	C[6](C[6]C[6]HH)(C[6]O[6]O)(CCHO)(H){1|C<4>,2|H<1>}	C(CC[6]HO)(F)3	113.7670	0.000	1	113.7670	0.000	1	113.7670	0.000	1	111.8020	4.156	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(OC)(H)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHO)(H)	C(CC[6]HO)(H)3	C(C[6]C[6]N[6]H)(CH3)(OC)(H)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHO)(H){1|C<3>,1|H<1>,1|O<1>}	C(CC[6]HO)(H)3	112.8620	0.000	1	112.8620	0.000	1	112.8620	0.000	1	111.8020	4.156	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:2:1:1:	C[6]-4:C-4:O-2:H-1:	C[5,6]-4:N[6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[5,6]N[6]H)(CHHO)(OH)(H)	C[6](C[5,6]C[5,6]O[5]H)(N[6]C[5a,6]H)(CCHO)(H)	C(CC[6]HO)(OH)(H)2	C(C[6]C[5,6]N[6]H)(CHHO)(OH)(H)	C[6](C[5,6]C[5,6]O[5]H)(N[6]C[5a,6]H)(CCHO)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C(CC[6]HO)(OH)(H)2	110.4518	0.956	6	110.4518	0.915	6	111.7042	2.281	15	111.8843	2.342	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:2:1:1:	C[6]-4:C-4:O-2:H-1:	C[5,6]-4:N[6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[5,6]N[6]H)(CHHO)(OH)(H)	C[6](C[5,6]C[5,6]S[5]H)(N[6]C[5a,6]H)(CCHO)(H)	C(CC[6]HO)(OH)(H)2	C(C[6]C[5,6]N[6]H)(CHHO)(OH)(H)	C[6](C[5,6]C[5,6]S[5]H)(N[6]C[5a,6]H)(CCHO)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C(CC[6]HO)(OH)(H)2	112.9303	0.306	8	112.9303	0.094	8	111.7042	2.281	15	111.8843	2.342	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:2:1:1:	C[6]-4:C-4:O-2:H-1:	C[5,6]-4:N[6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[5,6]N[6]H)(CHHO)(OS)(H)	C[6](C[5,6]C[5,6]N[5]H)(N[6]C[6]C)(CCHO)(H)	C(CC[6]HO)(OS)(H)2	C(C[6]C[5,6]N[6]H)(CHHO)(OS)(H)	C[6](C[5,6]C[5,6]N[5]H)(N[6]C[6]C)(CCHO)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(CC[6]HO)(OS)(H)2	109.4100	0.000	1	109.4100	0.000	1	111.7042	2.281	15	111.8843	2.342	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:2:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]N[6]H)(CHHO)(OC)(H)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHO)(H)	C(CC[6]HO)(OC)(H)2	C(C[6]C[6]N[6]H)(CHHO)(OC)(H)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHO)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]HO)(OC)(H)2	112.3940	0.000	1	112.3940	0.000	1	113.2350	1.415	2	111.8843	2.342	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:2:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]N[6]H)(CHHO)(OSi)(H)	C[6](C[6]C[6]HO)(N[6]C[6]H)(CCHO)(H)	C(CC[6]HO)(OSi)(H)2	C(C[6]C[6]N[6]H)(CHHO)(OSi)(H)	C[6](C[6]C[6]HO)(N[6]C[6]H)(CCHO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[6]HO)(OSi)(H)2	114.0760	0.000	1	114.0760	0.000	1	113.2350	1.415	2	111.8843	2.342	17	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:O-2:H-1:	C[5,6,6]-4:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[5,6,6]C[6]H)(CCHH)(OC)(H)	C[6](C[5,6,6]C[5,6]C[6,6]C[5])(C[6]C[6]C)(CCHO)(H)	C(CC[6]HO)(CCC)(H)2	C(C[6]C[5,6,6]C[6]H)(CCHH)(OC)(H)	C[6](C[5,6,6]C[5,6]C[6,6]C[5])(C[6]C[6]C)(CCHO)(H){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C(CC[6]HO)(CCC)(H)2	111.3610	0.235	2	111.3610	0.055	2	111.3610	0.055	2	111.3610	0.055	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(OH)(H)	C[6](C[6]C[6]2H)(C[6]C[6]O)(CCHO)(H)	C(CC[6]HO)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(OH)(H)	C[6](C[6]C[6]2H)(C[6]C[6]O)(CCHO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(CC[6]HO)(CH3)(H)2	112.2800	0.000	1	112.2800	0.000	1	114.1551	4.937	7	115.4379	11.431	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(OH)(H)	C[6](C[6]C[6]CH)(C[6]N[6]O)(CCHO)(H)	C(CC[6a]HH)(CC[6]HO)(H)2	C(C[6]C[6]2H)(CCHH)(OH)(H)	C[6](C[6]C[6]CH)(C[6]N[6]O)(CCHO)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6a]HH)(CC[6]HO)(H)2	111.9870	0.000	1	111.9870	0.000	1	114.1551	4.937	7	115.4379	11.431	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(OH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHO)(H)	C(CC[6]HO)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(OH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHO)(H){2|H<1>,3|C<4>}	C(CC[6]HO)(CCHH)(H)2	117.1160	0.000	1	117.1160	0.000	1	114.1551	4.937	7	115.4379	11.431	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(OH)(H)	C[6](C[6]C[6]HO)(C[6]C[6]2)(CCHO)(H)	C(CC[6]HO)(CCCH)(H)2	C(C[6]C[6]2H)(CCHH)(OH)(H)	C[6](C[6]C[6]HO)(C[6]C[6]2)(CCHO)(H){3|C<4>,4|H<1>}	C(CC[6]HO)(CCCH)(H)2	114.4257	2.029	4	114.4257	4.116	4	114.1551	4.937	7	115.4379	11.431	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[5,5]-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[5,5]HH)(OH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHO)(H)	C(C[5,5]C[5,5]C[5,6]C[5])(CC[6]HO)(H)2	C(C[6]C[6]2H)(CC[5,5]HH)(OH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHO)(H){1|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(CC[6]HO)(H)2	115.4650	0.000	1	115.4650	0.000	1	115.4650	0.000	1	115.4379	11.431	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[6]HH)(OH)(H)	C[6](C[6]C[5,6]CC)(C[6]C[6]C)(CCHO)(H)	C(C[6]C[6]2C)(CC[6]HO)(H)2	C(C[6]C[6]2H)(CC[6]HH)(OH)(H)	C[6](C[6]C[5,6]CC)(C[6]C[6]C)(CCHO)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[6]C[6]2C)(CC[6]HO)(H)2	121.6930	0.000	2	121.6930	0.000	2	121.6930	0.000	2	115.4379	11.431	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(OH)(H)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CCHO)(H)	C(CC[6a]HH)(CC[6]HO)(H)2	C(C[6]C[6]N[6]H)(CCHH)(OH)(H)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CCHO)(H){1|C<4>,4|H<1>}	C(CC[6a]HH)(CC[6]HO)(H)2	113.5560	0.000	1	113.5560	0.000	1	113.5560	0.000	1	115.4379	11.431	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:S-2:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(SC)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHS)(H)	C(CC[6]HH)(CC[6]HS)(H)2	C(C[6]C[6]2H)(CCHH)(SC)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHS)(H){2|C<4>,2|H<1>}	C(CC[6]HH)(CC[6]HS)(H)2	113.7620	0.000	1	113.7620	0.000	1	113.7620	0.000	1	115.4379	11.431	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]N[6]H)(CCHO)(OH)(H)	C[6](C[6]C[6]CC)(N[6]C[6]H)(CCHO)(H)	C(CC[6]HO)(CCHH)(OH)(H)	C(C[6]C[6]N[6]H)(CCHO)(OH)(H)	C[6](C[6]C[6]CC)(N[6]C[6]H)(CCHO)(H){1|O<1>,1|O<2>,2|H<1>}	C(CC[6]HO)(CCHH)(OH)(H)	112.9500	0.195	2	112.9500	0.038	2	112.9500	0.038	2	112.9500	0.038	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:4:3:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C(C[6]C[6]2H)(CCHN)(OH)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]O)(CCHO)(H)	C(CC[6a]HH)(CC[6]HO)(NCH)(H)	C(C[6]C[6]2H)(CCHN)(OH)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]O)(CCHO)(H){1|C<4>,2|H<1>,2|O<2>}	C(CC[6a]HH)(CC[6]HO)(NCH)(H)	113.9870	0.000	1	113.9870	0.000	1	113.9870	0.000	1	113.9870	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:4:4:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]2H)(CCCH)(OSi)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCHO)(H)	C(CC[6]HO)(CH3)2(H)	C(C[6]C[6]2H)(CCCH)(OSi)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCHO)(H){2|C<4>,2|H<1>}	C(CC[6]HO)(CH3)2(H)	114.0070	0.000	1	114.0070	0.000	1	114.0070	0.000	1	114.4273	0.303	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:4:4:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6]H)(CCCH)(OC)(H)	C[6](C[6]C[6,6a]CH)(N[6]C[6]C)(CCHO)(H)	C(CC[6]HO)(CH3)2(H)	C(C[6]C[6]N[6]H)(CCCH)(OC)(H)	C[6](C[6]C[6,6a]CH)(N[6]C[6]C)(CCHO)(H){1|O<1>,2|C<3>}	C(CC[6]HO)(CH3)2(H)	114.6375	0.585	2	114.6375	0.342	2	114.6375	0.342	2	114.4273	0.303	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:4:4:2:	C[6]-4:C-4:O-2:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[6]C[6]N[6]H)(CCCO)(OH)(H)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CCHO)(H)	C(CC[6]HO)(CCHH)(CH3)(OH)	C(C[6]C[6]N[6]H)(CCCO)(OH)(H)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CCHO)(H){1|O<1>,1|O<2>,2|H<1>}	C(CC[6]HO)(CCHH)(CH3)(OH)	115.8250	0.000	1	115.8250	0.000	1	115.8250	0.000	1	115.8250	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:4:4:4:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[6]C[6]2H)(CC3)(OH)(H)	C[6](C[6]C[6]CH)(C[6]N[6]O)(CCHO)(H)	C(CC[6]HO)(CH3)3	C(C[6]C[6]2H)(CC3)(OH)(H)	C[6](C[6]C[6]CH)(C[6]N[6]O)(CCHO)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]HO)(CH3)3	114.6785	0.931	2	114.6785	0.867	2	114.6785	0.867	2	114.6785	0.867	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:4:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(OH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHO)(CH3)	C(CC[6]HO)(H)3	C(C[6]C[6]2C)(CH3)(OH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHO)(CH3){2|H<1>,3|C<4>}	C(CC[6]HO)(H)3	114.8890	0.258	3	114.8890	0.066	3	115.1395	0.250	6	115.1395	0.250	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:4:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(OH)(H)	C[6](C[6]C[6]HO)(C[6]N[6]O)(CCHH)(CCHO)	C(CC[6]HO)(H)3	C(C[6]C[6]2C)(CH3)(OH)(H)	C[6](C[6]C[6]HO)(C[6]N[6]O)(CCHH)(CCHO){1|H<1>,1|O<2>,2|C<4>}	C(CC[6]HO)(H)3	115.7410	0.047	2	115.7410	0.002	2	115.1395	0.250	6	115.1395	0.250	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:3:4:4:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(OH)(H)	C[6](C[6]C[6]HO)(C[6]O[6]O)(CCHO)(CH3)	C(CC[6]HO)(H)3	C(C[6]C[6]2C)(CH3)(OH)(H)	C[6](C[6]C[6]HO)(C[6]O[6]O)(CCHO)(CH3){1|H<1>,2|C<4>}	C(CC[6]HO)(H)3	114.6880	0.000	1	114.6880	0.000	1	115.1395	0.250	6	115.1395	0.250	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:N-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(NC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(CC[6]HN)(H)3	C(C[6]C[6]2H)(CH3)(NC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	C(CC[6]HN)(H)3	113.2345	0.443	2	113.2345	0.197	2	113.2345	0.197	2	113.6761	1.244	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)(OH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5,6]HH)(CCHO)(H)	C(CC[6]HO)(H)3	C(C[6]C[6,6]C[6]H)(CH3)(OH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5,6]HH)(CCHO)(H){2|C<3>,2|C<4>,2|H<1>}	C(CC[6]HO)(H)3	113.3630	0.936	2	113.2947	0.452	3	113.2947	0.452	3	113.6761	1.244	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)(OH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5,6]HH)(CCHO)(H)	C(CC[6]HO)(H)3	C(C[6]C[6,6]C[6]H)(CH3)(OH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5,6]HH)(CCHO)(H){2|C<3>,2|C<4>,3|H<1>}	C(CC[6]HO)(H)3	113.1580	0.000	1	113.2947	0.452	3	113.2947	0.452	3	113.6761	1.244	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(OH)(H)	C[6](C[6]C[3,6,6]HH)(C[6]C[6]HH)(CCHO)(H)	C(CC[6]HO)(H)3	C(C[6]C[6]2H)(CH3)(OH)(H)	C[6](C[6]C[3,6,6]HH)(C[6]C[6]HH)(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HO)(H)3	115.3530	0.000	1	115.3530	0.000	1	114.1830	2.334	4	113.6761	1.244	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(OH)(H)	C[6](C[6]C[3,6]CC)(C[6]C[6]HH)(CCHO)(H)	C(CC[6]HO)(H)3	C(C[6]C[6]2H)(CH3)(OH)(H)	C[6](C[6]C[3,6]CC)(C[6]C[6]HH)(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]HO)(H)3	112.0070	0.000	1	112.0070	0.000	1	114.1830	2.334	4	113.6761	1.244	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(OH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCHO)(H)	C(CC[6]HO)(H)3	C(C[6]C[6]2H)(CH3)(OH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCHO)(H){1|C<4>,4|H<1>}	C(CC[6]HO)(H)3	114.2440	0.000	1	114.2440	0.000	1	114.1830	2.334	4	113.6761	1.244	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(OSi)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HO)(CCHO)(H)	C(CC[6]HO)(H)3	C(C[6]C[6]2H)(CH3)(OSi)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HO)(CCHO)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]HO)(H)3	115.1280	0.000	1	115.1280	0.000	1	114.1830	2.334	4	113.6761	1.244	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6]C[6]2H)(CHHN)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H)	C(CC[6]HO)(NCC)(H)2	C(C[6]C[6]2H)(CHHN)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H){1|C<4>,4|H<1>}	C(CC[6]HO)(NCC)(H)2	111.4400	0.000	1	111.4400	0.000	1	111.4400	0.000	1	111.4400	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:3:4:1:	C[6]-4:C-4:O-2:H-1:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:C-3:C-4:H-1:	C(C[6]C[3,6]C[6]H)(CCCH)(OSi)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[5]C[6]O)(CCHO)(H)	C(CC[6]HO)(CC[5]O)(CH3)(H)	C(C[6]C[3,6]C[6]H)(CCCH)(OSi)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[5]C[6]O)(CCHO)(H){1|C<3>,2|H<1>,5|C<4>}	C(CC[6]HO)(CC[5]O)(CH3)(H)	112.7420	0.000	1	112.7420	0.000	1	112.7420	0.000	1	112.7420	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(OC)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[3,5]C[6]O)(CCHO)(H)	C(CC[5]HH)(CC[6]HO)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(OC)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[3,5]C[6]O)(CCHO)(H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C(CC[5]HH)(CC[6]HO)(H)2	119.7140	0.000	1	119.7140	0.000	1	119.7140	0.000	1	114.3576	5.068	10	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(OH)(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HO)(CCHO)(H)	C(CC[6]HO)(CCHH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(OH)(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HO)(CCHO)(H){2|C<3>,2|C<4>,6|H<1>}	C(CC[6]HO)(CCHH)(H)2	114.8315	0.525	2	114.8315	0.276	2	114.8315	0.276	2	114.3576	5.068	10	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(OSi)(H)	C[6](C[6]C[6]HH)2(CCHO)(H)	C(CC[6]HO)(CCHN)(H)2	C(C[6]C[6]2H)(CCHH)(OSi)(H)	C[6](C[6]C[6]HH)2(CCHO)(H){1|C<4>,4|H<1>}	C(CC[6]HO)(CCHN)(H)2	113.4240	0.000	1	113.4240	0.000	1	113.4240	0.000	1	114.3576	5.068	10	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[4]-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[4]HH)(OSi)(H)	C[6](C[6]C[6]HH)2(CCHO)(H)	C(C[4]C[4]O[4]H)(CC[6]HO)(H)2	C(C[6]C[6]2H)(CC[4]HH)(OSi)(H)	C[6](C[6]C[6]HH)2(CCHO)(H){1|C<4>,4|H<1>}	C(C[4]C[4]O[4]H)(CC[6]HO)(H)2	114.0800	0.000	1	114.0800	0.000	1	114.0800	0.000	1	114.3576	5.068	10	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-4:C-4:F-1:F-1:	C(C[6]C[6]2H)(CC[5]FF)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H)	C(C[5]N[5]O[5]C)(CC[6]HO)(F)2	C(C[6]C[6]2H)(CC[5]FF)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H){1|C<4>,4|H<1>}	C(C[5]N[5]O[5]C)(CC[6]HO)(F)2	114.6350	1.447	2	114.6350	2.093	2	114.6350	2.093	2	114.3576	5.068	10	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[5]HH)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H)	C(C[5]C[5,6a]N[5,5a]H)(CC[6]HO)(H)2	C(C[6]C[6]2H)(CC[5]HH)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H){1|C<4>,4|H<1>}	C(C[5]C[5,6a]N[5,5a]H)(CC[6]HO)(H)2	111.8790	0.484	2	111.8790	0.234	2	111.8790	0.234	2	114.3576	5.068	10	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:N[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(OC)(H)	C[6](C[6]C[6]2H)(N[6]C[6]HH)(CCHO)(H)	C(CC[6]HO)(CCCH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(OC)(H)	C[6](C[6]C[6]2H)(N[6]C[6]HH)(CCHO)(H){3|C<4>,5|H<1>}	C(CC[6]HO)(CCCH)(H)2	113.6670	0.000	1	113.6670	0.000	1	113.6670	0.000	1	114.3576	5.068	10	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:2:1:	C[6]-4:C-4:N-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:N-2:H-1:	C(C[6]C[6]2H)(CC[6]HN)(NC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(C[6]C[6]2H)(CC[6]HN)(NC)(H)	C(C[6]C[6]2H)(CC[6]HN)(NC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6]HN)(NC)(H)	114.1635	0.097	2	114.1635	0.009	2	114.1635	0.009	2	114.5297	1.843	38	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-2:H-1:	C(C[6]C[6]2H)(CCCH)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H)	C(CC[6]HO)2(CC)(H)	C(C[6]C[6]2H)(CCCH)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H){1|C<4>,4|H<1>}	C(CC[6]HO)2(CC)(H)	114.2575	1.034	2	114.2575	1.070	2	114.2575	1.070	2	114.5297	1.843	38	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:N-2:H-1:	C(C[6]C[6]2H)(CCHN)(OC)(H)	C[6](C[6]C[4,6]HH)(C[6]C[6]HO)(CCHO)(H)	C(CC[6a]HH)(CC[6]HO)(NN)(H)	C(C[6]C[6]2H)(CCHN)(OC)(H)	C[6](C[6]C[4,6]HH)(C[6]C[6]HO)(CCHO)(H){1|C<3>,2|C<4>,2|H<1>}	C(CC[6a]HH)(CC[6]HO)(NN)(H)	117.6435	1.387	2	117.6435	1.923	2	117.6435	1.923	2	114.5297	1.843	38	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-2:H-1:	C(C[6]C[6]2H)(CC[6]HO)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H)	C(C[6]C[6]2H)(CC[6]HO)(OH)(H)	C(C[6]C[6]2H)(CC[6]HO)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6]HO)(OH)(H)	114.3750	1.200	32	114.3750	1.439	32	114.3750	1.439	32	114.5297	1.843	38	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:3:1:	C[6]-4:C-4:O-2:H-1:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[6]C[3,6]C[6]H)(CCCH)(OSi)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]CO)(CCHO)(H)	C(CC[6]HO)(CH3)(CCH)(H)	C(C[6]C[3,6]C[6]H)(CCCH)(OSi)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]CO)(CCHO)(H){2|H<1>,4|C<4>}	C(CC[6]HO)(CH3)(CCH)(H)	117.8080	0.000	1	117.8080	0.000	1	117.8080	0.000	1	115.9107	2.349	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:3:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[6]C[6]2H)(CCCH)(OC)(H)	C[6](C[6]C[6]HH)2(CCHO)(H)	C(CC[6]HO)(CCCH)(CCH)(H)	C(C[6]C[6]2H)(CCCH)(OC)(H)	C[6](C[6]C[6]HH)2(CCHO)(H){1|C<4>,4|H<1>}	C(CC[6]HO)(CCCH)(CCH)(H)	113.8960	0.000	1	113.8960	0.000	1	115.5956	2.400	7	115.9107	2.349	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:3:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[6]C[6]2H)(CCCH)(OC)(H)	C[6](C[6]C[6]HH)2(CCHO)(H)	C(CC[6]HO)(CH3)(CCH)(H)	C(C[6]C[6]2H)(CCCH)(OC)(H)	C[6](C[6]C[6]HH)2(CCHO)(H){1|C<4>,4|H<1>}	C(CC[6]HO)(CH3)(CCH)(H)	117.0890	0.000	1	117.0890	0.000	1	115.5956	2.400	7	115.9107	2.349	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:3:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[6]C[6]2H)(CCCH)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H)	C(CC[6]HO)(CH3)(CCH)(H)	C(C[6]C[6]2H)(CCCH)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H){1|C<4>,4|H<1>}	C(CC[6]HO)(CH3)(CCH)(H)	115.8882	1.634	4	115.8882	2.670	4	115.5956	2.400	7	115.9107	2.349	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:3:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[6]C[6]2H)(CCCH)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H)	C(CC[6a]HH)(CC[6]HO)(CCO)(H)	C(C[6]C[6]2H)(CCCH)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H){1|C<4>,4|H<1>}	C(CC[6a]HH)(CC[6]HO)(CCO)(H)	114.6310	0.000	1	114.6310	0.000	1	115.5956	2.400	7	115.9107	2.349	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:3:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C(C[6]C[6]2H)(CCHN)(OC)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HO)(CCHO)(H)	C(CC[6a]HH)(CC[6]HO)(NCH)(H)	C(C[6]C[6]2H)(CCHN)(OC)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HO)(CCHO)(H){1|C<4>,2|H<1>,2|O<2>}	C(CC[6a]HH)(CC[6]HO)(NCH)(H)	116.2190	0.000	1	116.2190	0.000	1	116.2190	0.000	1	115.9107	2.349	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C-4:O-2:H-1:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[3,6]C[6]H)(CCCH)(OSi)(H)	C[6](C[3,6]C[3,6]N[3]H)(C[6]C[6]HH)(CCHO)(H)	C(CC[6]HO)(CH3)2(H)	C(C[6]C[3,6]C[6]H)(CCCH)(OSi)(H)	C[6](C[3,6]C[3,6]N[3]H)(C[6]C[6]HH)(CCHO)(H){1|S<4>,2|C<4>,2|H<1>}	C(CC[6]HO)(CH3)2(H)	113.9960	0.000	1	113.9960	0.000	1	113.9960	0.000	1	114.6634	4.910	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]2H)(CCCH)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H)	C(CC[6]HO)(CCHO)(CH3)(H)	C(C[6]C[6]2H)(CCCH)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H){1|C<4>,4|H<1>}	C(CC[6]HO)(CCHO)(CH3)(H)	115.3220	0.000	1	115.3220	0.000	1	116.8780	2.971	3	114.6634	4.910	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]2H)(CCCH)(OSi)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCHO)(H)	C(CC[6]HO)(CH3)2(H)	C(C[6]C[6]2H)(CCCH)(OSi)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCHO)(H){2|C<4>,3|H<1>}	C(CC[6]HO)(CH3)2(H)	118.7310	0.000	1	118.7310	0.000	1	116.8780	2.971	3	114.6634	4.910	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]2H)(CCCH)(OSi)(H)	C[6](C[6]C[6]HH)2(CCHO)(H)	C(CC[6]HO)(CCHH)(CCHO)(H)	C(C[6]C[6]2H)(CCCH)(OSi)(H)	C[6](C[6]C[6]HH)2(CCHO)(H){1|C<4>,4|H<1>}	C(CC[6]HO)(CCHH)(CCHO)(H)	116.5810	0.000	1	116.5810	0.000	1	116.8780	2.971	3	114.6634	4.910	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[6]C[6]2H)(CC[5]CH)(OC)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCHO)(H)	C(C[5]C[5,6]C[5]H)(CC[6]HO)(CH3)(H)	C(C[6]C[6]2H)(CC[5]CH)(OC)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCHO)(H){2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(CC[6]HO)(CH3)(H)	112.1970	0.653	2	112.1970	0.427	2	113.1693	1.445	4	114.6634	4.910	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[6]C[6]2H)(CC[5]CH)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H)	C(C[5]C[5,6a]N[5,5]H)(CC[6]HO)(CH3)(H)	C(C[6]C[6]2H)(CC[5]CH)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H){1|C<4>,4|H<1>}	C(C[5]C[5,6a]N[5,5]H)(CC[6]HO)(CH3)(H)	114.3950	0.000	1	114.3950	0.000	1	113.1693	1.445	4	114.6634	4.910	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[6]C[6]2H)(CC[5]CH)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H)	C(C[5]C[5,6a]N[5,5a]H)(CC[6]HO)(CH3)(H)	C(C[6]C[6]2H)(CC[5]CH)(OH)(H)	C[6](C[6]C[6]HH)2(CCHO)(H){1|C<4>,4|H<1>}	C(C[5]C[5,6a]N[5,5a]H)(CC[6]HO)(CH3)(H)	113.8880	0.000	1	113.8880	0.000	1	113.1693	1.445	4	114.6634	4.910	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:4:4:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[6]C[6]2H)(CC3)(OSi)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCHO)(H)	C(CC[6]HO)(CH3)3	C(C[6]C[6]2H)(CC3)(OSi)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCHO)(H){1|H<1>,4|C<4>}	C(CC[6]HO)(CH3)3	116.3660	0.000	1	117.3720	2.024	2	117.3720	2.024	2	117.3720	2.024	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:4:4:4:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[6]C[6]2H)(CC3)(OSi)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCHO)(H)	C(CC[6]HO)(CH3)3	C(C[6]C[6]2H)(CC3)(OSi)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCHO)(H){2|C<4>,3|H<1>}	C(CC[6]HO)(CH3)3	118.3780	0.000	1	117.3720	2.024	2	117.3720	2.024	2	117.3720	2.024	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:2:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CH3)(OC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(CCHO)(OH)	C(CC[6]HO)(H)3	C(C[6]C[6]2O)(CH3)(OC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(CCHO)(OH){1|C<4>,2|H<1>}	C(CC[6]HO)(H)3	118.9390	0.000	1	118.9390	0.000	1	118.9390	0.000	1	118.9390	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:2:	4:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:C-4:O-2:H-1:	C(C[6]C[6]2O)(CCHO)(OC)(H)	C[6](C[6]C[5]O[6]H)(C[6]C[6]HH)(CCHO)(OC)	C(CC[6]HO)(CCHO)(OC)(H)	C(C[6]C[6]2O)(CCHO)(OC)(H)	C[6](C[6]C[5]O[6]H)(C[6]C[6]HH)(CCHO)(OC){1|C<3>,2|C<4>,3|H<1>}	C(CC[6]HO)(CCHO)(OC)(H)	114.6230	0.000	1	114.6230	0.000	1	114.6230	0.000	1	114.6230	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:3:	3:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-3:C-4:O-2:H-1:	C(C[6]C[6]2C)(CC[6]HO)(OH)(H)	C[6](C[6]C[3,6]CH)(C[6]C[6]HH)(CCHO)(CHH)	C(C[6]C[6]2)(CC[6]HO)(OC)(H)	C(C[6]C[6]2C)(CC[6]HO)(OH)(H)	C[6](C[6]C[3,6]CH)(C[6]C[6]HH)(CCHO)(CHH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2)(CC[6]HO)(OC)(H)	117.8220	0.000	1	117.8220	0.000	1	117.8220	0.000	1	117.8220	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:4:	3:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C[6]-3:C-4:O-2:H-1:	C(C[6]C[5,6]C[6]C)(CC[6]HO)(OC)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(CCHO)(CH3)	C(C[6]C[6]2)(CC[6]HO)(OC)(H)	C(C[6]C[5,6]C[6]C)(CC[6]HO)(OC)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(CCHO)(CH3){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(C[6]C[6]2)(CC[6]HO)(OC)(H)	119.0390	0.000	1	119.0390	0.000	1	119.0390	0.000	1	120.2730	1.334	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:4:	3:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[5]-3:C-4:O-2:H-1:	C(C[6]C[6]2C)(CC[5]HO)(OC)(H)	C[6](C[6]C[4,6]CH)(C[6]C[6]HO)(CCHO)(CH3)	C(C[5]C[5]2)(CC[6]HO)(OH)(H)	C(C[6]C[6]2C)(CC[5]HO)(OC)(H)	C[6](C[6]C[4,6]CH)(C[6]C[6]HO)(CCHO)(CH3){1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5]2)(CC[6]HO)(OH)(H)	120.4520	0.000	1	120.4520	0.000	1	120.4520	0.000	1	120.2730	1.334	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:4:	3:4:2:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-3:C-4:O-2:H-1:	C(C[6]C[6]2C)(CC[6]HO)(OC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHO)(CH3)	C(C[6]C[6]2)(CC[6]HO)(OC)(H)	C(C[6]C[6]2C)(CC[6]HO)(OC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHO)(CH3){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2)(CC[6]HO)(OC)(H)	121.3280	0.000	1	121.3280	0.000	1	121.3280	0.000	1	120.2730	1.334	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CH3)(OC)(H)	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]HH)(CCHH)(CCHO)	C(CC[6]HO)(H)3	C(C[6]C[5,6]C[6]C)(CH3)(OC)(H)	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]HH)(CCHH)(CCHO){3|C<4>,4|H<1>}	C(CC[6]HO)(H)3	117.1390	0.000	1	117.1390	0.000	1	117.1390	0.000	1	114.9445	9.632	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:Cl-1:H-1:H-1:	C(C[6]C[6]2C)(CClHH)(OH)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCHO)(CH3)	C(CC[6]HO)(Cl)(H)2	C(C[6]C[6]2C)(CClHH)(OH)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCHO)(CH3){2|C<4>,3|H<1>}	C(CC[6]HO)(Cl)(H)2	112.7500	0.000	1	112.7500	0.000	1	112.7500	0.000	1	114.9445	9.632	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:4:	4:2:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2C)(CHHO)(OH)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCHO)(CH3)	C(CC[6]HO)(OH)(H)2	C(C[6]C[6]2C)(CHHO)(OH)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCHO)(CH3){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]HO)(OH)(H)2	114.6640	0.000	1	114.6640	0.000	1	114.6640	0.000	1	114.6640	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:O-2:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(OC)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHO)(CH3)	C(CC[6]HO)(COO)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(OC)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHO)(CH3){1|O<2>,3|H<1>,4|C<4>}	C(CC[6]HO)(COO)(H)2	117.3790	0.000	1	117.3790	0.000	1	116.3395	2.161	2	116.3395	2.161	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C-4:O-2:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CCHH)(OH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHO)(CH3)	C(CC[6]HO)(CCC)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(OH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHO)(CH3){1|C<3>,3|C<4>,4|H<1>}	C(CC[6]HO)(CCC)(H)2	115.3000	0.000	1	115.3000	0.000	1	116.3395	2.161	2	116.3395	2.161	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CCHH)(OC)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCHO)(CH3)	C(CC[6]HO)(CC3)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(OC)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCHO)(CH3){1|O<1>,2|H<1>,4|C<4>}	C(CC[6]HO)(CC3)(H)2	115.5333	0.383	6	115.5333	0.146	6	115.3877	0.275	11	115.7032	1.126	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CCHH)(OC)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCHO)(CH3)	C(CC[6]HO)(CCCH)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(OC)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCHO)(CH3){1|O<1>,2|H<1>,4|C<4>}	C(CC[6]HO)(CCCH)(H)2	116.3150	0.000	1	116.3150	0.000	1	115.3877	0.275	11	115.7032	1.126	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]C)(CCHH)(OH)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCHO)(CH3)	C(CC[6]HO)(CC3)(H)2	C(C[6]C[5,6]C[6]C)(CCHH)(OH)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCHO)(CH3){1|O<1>,2|H<1>,4|C<4>}	C(CC[6]HO)(CC3)(H)2	114.9375	0.268	4	114.9375	0.072	4	115.3877	0.275	11	115.7032	1.126	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[4]-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]C)(CC[4]HH)(OH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHO)(CH3)	C(C[4]C[4]2C)(CC[6]HO)(H)2	C(C[6]C[6,6]C[6]C)(CC[4]HH)(OH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHO)(CH3){1|C<3>,3|C<4>,4|H<1>}	C(C[4]C[4]2C)(CC[6]HO)(H)2	115.2500	0.000	1	115.2500	0.000	1	115.2500	0.000	1	115.7032	1.126	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(OC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHO)(CH3)	C(CC[6]HO)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(OC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHO)(CH3){1|C<3>,4|H<1>}	C(CC[6]HO)(CCHH)(H)2	116.4610	0.000	1	116.4610	0.000	1	116.4610	0.000	1	115.7032	1.126	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:4:	4:4:1:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CC[6]HH)(OC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHO)(CH3)	C(C[6]C[6]O[6]O)(CC[6]HO)(H)2	C(C[6]C[6]2C)(CC[6]HH)(OC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHO)(CH3){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]O[6]O)(CC[6]HO)(H)2	118.8690	0.000	1	118.8690	0.000	1	118.8690	0.000	1	115.7032	1.126	14	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:1:	4:4:4:4:	4:4:4:1:	C[6]-4:C-4:O-2:H-1:	C[6]-4:C[6]-4:S-4:C-4:	C-4:C-4:C-4:H-1:	C(C[6]C[6]2S)(CCCH)(OH)(H)	C[6](C[6]C[6]HH)2(SC[6a]OO)(CCHO)	C(CC[6]HO)(CHHO)(CH3)(H)	C(C[6]C[6]2S)(CCCH)(OH)(H)	C[6](C[6]C[6]HH)2(SC[6a]OO)(CCHO){1|C<4>,4|H<1>}	C(CC[6]HO)(CHHO)(CH3)(H)	117.1640	0.000	1	117.1640	0.000	1	117.1640	0.000	1	117.1640	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:2:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:O-2:O-2:	C[6]-3:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(OSi)(OC)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCOO)(H)	C(CC[6]OO)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(OSi)(OC)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCOO)(H){1|O<1>,2|C<4>}	C(CC[6]OO)(CCHH)(H)2	114.8210	0.000	1	114.8210	0.000	1	114.8210	0.000	1	114.8210	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:2:2:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:C-2:N-2:	C[6]-4:C[6]-4:C-4:H-1:	C[5a]-3:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[5a]HH)(CN)(NC)	C[6](C[6]C[6]HH)2(CCCN)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6]CN)(H)2	C(C[6]C[6]2H)(CC[5a]HH)(CN)(NC)	C[6](C[6]C[6]HH)2(CCCN)(H){1|C<4>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6]CN)(H)2	110.9410	0.000	1	110.9410	0.000	1	110.9410	0.000	1	110.9410	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	2:2:4:3:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	S[6]-2:S[6]-2:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[6]S[6]2C)(CH3)(CCH)(H)	C[6](S[6]C[6])2(CCCH)(COO)	C(CC[6]CH)(H)3	C(C[6]S[6]2C)(CH3)(CCH)(H)	C[6](S[6]C[6])2(CCCH)(COO){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	113.2975	3.944	2	113.2975	15.551	2	113.2975	15.551	2	113.2975	15.551	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	2:2:4:4:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	S[6]-2:S[6]-2:C-4:Si-4:	C-4:H-1:H-1:H-1:	C(C[6]S[6]2Si)(CH3)(CHO)(H)	C[6](S[6]C[6])2(CCCH)(SiC3)	C(CC[6]CH)(H)3	C(C[6]S[6]2Si)(CH3)(CHO)(H)	C[6](S[6]C[6])2(CCCH)(SiC3){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	115.7860	0.738	2	115.7860	0.545	2	115.7860	0.545	2	115.7860	0.545	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	2:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	N[6]-2:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(CCO)(H)	C[6](N[6]C[3x6])(C[6]O[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CH3)(CCO)(H)	C[6](N[6]C[3x6])(C[6]O[6]O)(CCCH)(H){2|C<4>}	C(CC[6]CH)(H)3	110.8850	0.000	1	110.8850	0.000	1	110.8850	0.000	1	110.8850	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	3:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[6,6]-3:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]O[6]H)(CH3)(COO)(H)	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]O[6]H)(CH3)(COO)(H)	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(CCCH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(CC[6]CH)(H)3	110.8910	0.000	1	110.8910	0.000	1	110.8910	0.000	1	110.8910	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	3:3:4:1:	3:4:1:1:	C[6]-4:C-4:C-3:H-1:	C[6,6a]-3:N[6]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6,6a]N[6]H)(CC[6a]HH)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCCH)(H)	C(C[6a]C[6a]2)(CC[6]CH)(H)2	C(C[6]C[6,6a]N[6]H)(CC[6a]HH)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCCH)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]CH)(H)2	112.4030	0.000	1	112.4030	0.000	1	112.4030	0.000	1	112.4030	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[6,6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)(CCH)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)(CCH)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]O)(CCCH)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(CC[6]CH)(H)3	110.1540	0.000	1	110.1540	0.000	1	110.1540	0.000	1	110.1540	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-3:H-1:	C[5a,6]-3:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5a,6]N[6]H)(CCHH)(CCO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[5a,6]N[6]H)(CCHH)(CCO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(CCCH)(H){1|C<4>,1|H<1>,3|C<3>}	C(CC[6]CH)(CCHH)(H)2	113.1140	0.000	1	113.1140	0.000	1	113.1140	0.000	1	113.1908	0.912	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-3:H-1:	C[6,6a]-3:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CCHH)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCCH)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[6]CH)(CCHH)(H)2	113.4423	1.223	3	113.4423	1.496	3	113.4423	1.496	3	113.1908	0.912	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-3:H-1:	N[6]-3:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(COO)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(COO)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CCCH)(H){1|H<1>,2|C<3>}	C(CC[6]CH)(CCHH)(H)2	112.5130	0.000	1	112.5130	0.000	1	112.5130	0.000	1	113.1908	0.912	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	3:3:4:4:	4:4:1:1:	C[6]-4:C-4:C-3:H-1:	C[6,6a]-3:C[6]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[6]C)(CCHH)(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCCH)(CH3)	C(CC[6]CH)(CH3)(H)2	C(C[6]C[6,6a]C[6]C)(CCHH)(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCCH)(CH3){1|C<4>,2|C<3>,2|H<1>}	C(CC[6]CH)(CH3)(H)2	111.5200	0.000	1	111.5200	0.000	1	111.5200	0.000	1	111.5200	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(COO)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)(COO)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	112.6870	0.291	4	112.6870	0.085	4	112.6870	0.085	4	112.6870	0.085	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	3:4:4:1:	4:3:1:1:	C[6]-4:C-4:C-3:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CCHH)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(CCCH)(H)	C(CC[6]CH)(COO)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(CCCH)(H){1|O<2>,3|C<3>}	C(CC[6]CH)(COO)(H)2	114.9280	0.000	1	114.9280	0.000	1	114.9280	0.000	1	114.9280	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:N-3:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(NHS)(H)	C[6](C[6]C[6,6a]C)(C[6]S[6]HH)(CCHN)(H)	C(CC[6]HN)(CHHS)(H)2	C(C[6]C[6]2H)(CCHH)(NHS)(H)	C[6](C[6]C[6,6a]C)(C[6]S[6]HH)(CCHN)(H){2|C<3>}	C(CC[6]HN)(CHHS)(H)2	111.1785	0.972	2	111.1785	0.945	2	111.1785	0.945	2	111.1785	0.945	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	3:4:4:1:	4:4:4:2:	C[6]-4:C-4:C-3:H-1:	C[4,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[6]C[4,6]C[6]H)(CCCO)(CCH)(H)	C[6](C[4,6]C[4,5,6]C[4])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CH3)2(OH)	C(C[6]C[4,6]C[6]H)(CCCO)(CCH)(H)	C[6](C[4,6]C[4,5,6]C[4])(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(CC[6]CH)(CH3)2(OH)	115.9120	0.000	1	115.9120	0.000	1	115.9120	0.000	1	115.9120	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	3:4:4:2:	4:1:1:1:	C[6]-4:C-4:N-3:H-1:	N[6]-3:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]O)(CH3)(NCH)(H)	C[6](N[6]C[6,6]H)(C[6]C[6]HH)(CCHN)(OH)	C(CC[6]HN)(H)3	C(C[6]C[6]N[6]O)(CH3)(NCH)(H)	C[6](N[6]C[6,6]H)(C[6]C[6]HH)(CCHN)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6]HN)(H)3	113.9480	0.000	1	113.9480	0.000	1	113.9480	0.000	1	113.9480	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	3:4:4:4:	4:1:1:1:	C[6]-4:C-4:N-3:H-1:	C[6,6a]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]C)(CH3)(NOO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCHN)(CH3)	C(CC[6]HN)(H)3	C(C[6]C[6,6a]C[6]C)(CH3)(NOO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCHN)(CH3){1|C<4>,1|H<1>,3|C<3>}	C(CC[6]HN)(H)3	115.7865	0.450	2	115.7865	0.203	2	115.7865	0.203	2	115.7865	0.203	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:2:4:1:	3:4:1:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[6a]HH)(NCC)(H)	C[6](C[6]C[6]HH)(O[6]S[6])(CCHN)(H)	C(C[6a]C[6a]2)(CC[6]HN)(H)2	C(C[6]C[6]O[6]H)(CC[6a]HH)(NCC)(H)	C[6](C[6]C[6]HH)(O[6]S[6])(CCHN)(H){1|O<1>,1|O<2>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]HN)(H)2	112.4560	0.000	1	112.4560	0.000	1	112.4560	0.000	1	112.4560	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:2:4:1:	3:4:3:2:	C[6]-4:C-4:N-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	C(C[6]C[6]O[6]H)(CC[6a]CO)(NHS)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHN)(H)	C(C[6a]C[6a]2)(CC[6]HN)(COO)(OH)	C(C[6]C[6]O[6]H)(CC[6a]CO)(NHS)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHN)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]HN)(COO)(OH)	110.6550	0.000	1	110.6550	0.000	1	110.6550	0.000	1	110.6550	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)(CCH)(H)	C[6](C[6]C[6]HH)(O[6]S[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CH3)(CCH)(H)	C[6](C[6]C[6]HH)(O[6]S[6])(CCCH)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(CC[6]CH)(H)3	110.1950	0.000	1	110.1950	0.000	1	111.8288	1.508	6	112.1310	1.896	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)(CCH)(H)	C[6](C[6]C[6]HO)(O[6]C[5,6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CH3)(CCH)(H)	C[6](C[6]C[6]HO)(O[6]C[5,6])(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	112.7010	0.000	1	112.7010	0.000	1	111.8288	1.508	6	112.1310	1.896	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)(CCO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CH3)(CCO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[6]CH)(H)3	110.3450	0.000	1	110.3450	0.000	1	111.8288	1.508	6	112.1310	1.896	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[6]CH)(H)3	112.9450	0.000	1	112.5773	0.113	3	111.8288	1.508	6	112.1310	1.896	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	112.3935	0.155	2	112.5773	0.113	3	111.8288	1.508	6	112.1310	1.896	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:N-3:H-1:	C[5,6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]O[6]H)(CH3)(NOO)(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]N[6])(CCHN)(H)	C(CC[6]HN)(H)3	C(C[6]C[5,6]O[6]H)(CH3)(NOO)(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]N[6])(CCHN)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[6]HN)(H)3	113.9440	0.000	1	113.9440	0.000	1	113.9440	0.000	1	112.1310	1.896	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CCO)(H)	C[6](C[6]C[6]CH)(O[6]C[6,6])(CCCH)(H)	C(CC[6]CH)(CH3)(H)2	C(C[6]C[6]O[6]H)(CCHH)(CCO)(H)	C[6](C[6]C[6]CH)(O[6]C[6,6])(CCCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(CC[6]CH)(CH3)(H)2	114.4320	0.064	2	114.4320	0.004	2	113.4502	3.609	4	113.4502	3.609	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CNO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(CH3)(H)2	C(C[6]C[6]O[6]H)(CCHH)(CNO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(CH3)(H)2	114.3350	0.000	1	114.3350	0.000	1	113.4502	3.609	4	113.4502	3.609	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(COO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(CH3)(H)2	C(C[6]C[6]O[6]H)(CCHH)(COO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(CH3)(H)2	110.6020	0.000	1	110.6020	0.000	1	113.4502	3.609	4	113.4502	3.609	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:2:4:1:	4:4:2:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]H)(CCHO)(CCH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(CHHO)(OH)(H)	C(C[6]C[6]O[6]H)(CCHO)(CCH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(CC[6]CH)(CHHO)(OH)(H)	111.6320	0.000	1	111.6320	0.000	1	111.6320	0.000	1	111.6320	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:2:4:3:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]C)(CH3)(COO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(CCH)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]C)(CH3)(COO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(CCH){2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	113.4580	0.000	1	113.4580	0.000	1	113.4580	0.000	1	113.4580	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:3:4:1:	3:4:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CC[6a]HH)(COO)(H)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCCH)(H)	C(C[6a]C[6a]2)(CC[6]CH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]HH)(COO)(H)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCCH)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]CH)(H)2	110.7950	0.000	1	110.7950	0.000	1	110.7950	0.000	1	110.7950	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)(COO)(H)	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)(COO)(H)	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]H)(CCCH)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	C(CC[6]CH)(H)3	109.5320	0.000	1	109.5320	0.000	1	109.5320	0.000	1	112.3074	2.970	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(COO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)(COO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CCCH)(H){1|C<3>,1|H<1>,2|C<4>}	C(CC[6]CH)(H)3	113.9390	0.000	1	113.9390	0.000	1	113.9390	0.000	1	112.3074	2.970	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(CCH)(H)	C[6](C[6]C[6]HO)(N[6]C[6]S)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CH3)(CCH)(H)	C[6](C[6]C[6]HO)(N[6]C[6]S)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.3555	0.641	2	112.3555	0.411	2	112.3555	0.411	2	112.3074	2.970	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:N-3:H-1:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CH3)(NOS)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]C)(CCHN)(H)	C(CC[6]HN)(H)3	C(C[6]C[3,6]C[6]H)(CH3)(NOS)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]C)(CCHN)(H){2|H<1>,3|C<4>}	C(CC[6]HN)(H)3	113.3550	0.000	1	113.3550	0.000	1	113.3550	0.000	1	112.3074	2.970	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:3:4:1:	4:2:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(COO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCCH)(H)	C(CC[6]CH)(OC)(H)2	C(C[6]C[6]2H)(CHHO)(COO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCCH)(H){1|N<3>,4|H<1>}	C(CC[6]CH)(OC)(H)2	109.4740	0.000	1	109.4740	0.000	1	109.4740	0.000	1	109.4740	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6]C[6]2H)(CHHN)(CBrC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(NOO)(H)2	C(C[6]C[6]2H)(CHHN)(CBrC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(NOO)(H)2	110.0700	0.000	2	109.7955	0.101	4	109.7554	0.125	7	110.3559	2.991	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6]C[6]2H)(CHHN)(CBrC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(NOO)(H)2	C(C[6]C[6]2H)(CHHN)(CBrC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(NOO)(H)2	109.5210	0.011	2	109.7955	0.101	4	109.7554	0.125	7	110.3559	2.991	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6]C[6]2H)(CHHN)(CCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(NOO)(H)2	C(C[6]C[6]2H)(CHHN)(CCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(NOO)(H)2	109.9700	0.000	2	109.9700	0.000	2	109.7554	0.125	7	110.3559	2.991	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6]C[6]2H)(CHHN)(CCH)(H)	C[6](C[6]S[6]HH)(C[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(NOO)(H)2	C(C[6]C[6]2H)(CHHN)(CCH)(H)	C[6](C[6]S[6]HH)(C[6]C[6]O)(CCCH)(H){1|C<4>,2|H<1>}	C(CC[6]CH)(NOO)(H)2	109.1660	0.000	1	109.1660	0.000	1	109.7554	0.125	7	110.3559	2.991	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(NOO)(H)	C[6](C[6]C[6]OO)(C[6]C[6]C)(CCHN)(H)	C(CC[6]HN)(COO)(H)2	C(C[6]C[6]2H)(CCHH)(NOO)(H)	C[6](C[6]C[6]OO)(C[6]C[6]C)(CCHN)(H){1|C<3>,1|H<1>,1|O<2>}	C(CC[6]HN)(COO)(H)2	114.5590	0.000	1	114.5590	0.000	1	114.5590	0.000	1	110.3559	2.991	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(NHS)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCHN)(H)	C(CC[6a]HH)(CC[6]HN)(H)2	C(C[6]C[6]2H)(CCHH)(NHS)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCHN)(H){1|C<4>,3|H<1>}	C(CC[6a]HH)(CC[6]HN)(H)2	113.5600	0.000	1	113.5600	0.000	1	113.5600	0.000	1	113.5600	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:3:4:1:	4:4:4:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6]H)(CCCH)(CCO)(H)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(CCHH)2(H)	C(C[6]C[6]N[6]H)(CCCH)(CCO)(H)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CCCH)(H){1|C<4>,1|O<1>,2|H<1>}	C(CC[6]CH)(CCHH)2(H)	114.3820	0.000	1	114.3820	0.000	1	114.3820	0.000	1	114.3820	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:3:4:1:	4:4:4:2:	C[6]-4:C-4:C-3:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[6]C[6]N[6]H)(CCCO)(CCH)(H)	C[6](C[6]C[4,6]ClH)(N[6]C[6]C)(CCCH)(H)	C(CC[6]CH)(CCHH)2(OH)	C(C[6]C[6]N[6]H)(CCCO)(CCH)(H)	C[6](C[6]C[4,6]ClH)(N[6]C[6]C)(CCCH)(H){1|C<4>,1|H<1>,1|N<4>,1|O<1>}	C(CC[6]CH)(CCHH)2(OH)	115.5410	0.000	1	115.5410	0.000	1	115.5410	0.000	1	115.5410	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	3:4:1:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5a]-3:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[5a]HH)(NHS)(H)	C[6](C[6]C[6]HS)(C[6]O[6]HH)(CCHN)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6]HN)(H)2	C(C[6]C[6]2H)(CC[5a]HH)(NHS)(H)	C[6](C[6]C[6]HS)(C[6]O[6]HH)(CCHN)(H){1|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6]HN)(H)2	111.5400	2.128	2	111.5400	4.530	2	111.5400	4.530	2	111.5400	4.530	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	3:4:2:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C(C[6]C[6]2H)(CC[6a]HO)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H)	C(C[6a]C[6a]2)(CC[6]CH)(OC)(H)	C(C[6]C[6]2H)(CC[6a]HO)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]CH)(OC)(H)	115.5950	0.000	1	115.5950	0.000	1	115.5950	0.000	1	115.5950	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)(CCH)(H)	C[6](C[5,6]C[5,6,6]C[5]C)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)(CCH)(H)	C[6](C[5,6]C[5,6,6]C[5]C)(C[6]C[6]HH)(CCCH)(H){1|C<3>,3|C<4>,4|H<1>}	C(CC[6]CH)(H)3	109.6137	0.763	3	109.6137	0.582	3	109.6137	0.582	3	112.1368	3.379	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(CC[6]CH)(H)3	109.3700	0.000	1	109.3700	0.000	1	109.3700	0.000	1	112.1368	3.379	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(CHH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)(CHH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	111.1510	0.000	1	111.1510	0.000	1	113.0178	1.025	6	112.1368	3.379	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(COO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)(COO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	113.2060	0.232	2	113.1815	0.022	4	113.0178	1.025	6	112.1368	3.379	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(COO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)(COO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	113.1570	0.095	2	113.1815	0.022	4	113.0178	1.025	6	112.1368	3.379	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(COO)(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]CH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)(COO)(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]CH)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	114.2300	0.000	1	114.2300	0.000	1	113.0178	1.025	6	112.1368	3.379	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(NCC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(CC[6]HN)(H)3	C(C[6]C[6]2H)(CH3)(NCC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	C(CC[6]HN)(H)3	111.7690	0.000	1	111.7690	0.000	1	112.9785	1.747	6	112.1368	3.379	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(NCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCHN)(H)	C(CC[6]HN)(H)3	C(C[6]C[6]2H)(CH3)(NCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCHN)(H){1|C<4>,4|H<1>}	C(CC[6]HN)(H)3	111.3840	0.000	1	111.3840	0.000	1	112.9785	1.747	6	112.1368	3.379	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(CC[6]HN)(H)3	C(C[6]C[6]2H)(CH3)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]HN)(H)3	112.9870	0.471	2	113.6795	0.922	4	112.9785	1.747	6	112.1368	3.379	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(CC[6]HN)(H)3	C(C[6]C[6]2H)(CH3)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	C(CC[6]HN)(H)3	114.3720	0.791	2	113.6795	0.922	4	112.9785	1.747	6	112.1368	3.379	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(NCC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(CC[6]HN)(OH)(H)2	C(C[6]C[6]2H)(CHHO)(NCC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	C(CC[6]HN)(OH)(H)2	113.7575	0.540	2	113.7575	0.291	2	113.7575	0.291	2	113.7575	0.291	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6]C[6]2H)(CHHN)(CCO)(H)	C[6](C[6]C[6]HH)2(CCCH)(H)	C(CC[6]CH)(NOO)(H)2	C(C[6]C[6]2H)(CHHN)(CCO)(H)	C[6](C[6]C[6]HH)2(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(NOO)(H)2	108.8180	0.000	1	108.8180	0.000	1	108.8180	0.000	1	113.0212	3.740	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:P[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]P[6]H)(CCHH)(CCH)(H)	C[6](C[6]C[6]HH)(P[6]C[6]CW)(CCCH)(H)	C(CC[6]CH)(CCC)(H)2	C(C[6]C[6]P[6]H)(CCHH)(CCH)(H)	C[6](C[6]C[6]HH)(P[6]C[6]CW)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CH)(CCC)(H)2	112.7050	0.000	1	112.7050	0.000	1	112.7050	0.000	1	113.0212	3.740	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:Br-1:H-1:	C(C[6]C[6]2H)(CBrCH)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(CC[6]HN)(CCH)(Br)(H)	C(C[6]C[6]2H)(CBrCH)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	C(CC[6]HN)(CCH)(Br)(H)	114.6500	0.272	2	114.6500	0.074	2	114.6500	0.074	2	113.0212	3.740	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:Cl-1:H-1:	C(C[6]C[6]2H)(CClCH)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(CC[6]HN)(CN[5]O)(Cl)(H)	C(C[6]C[6]2H)(CClCH)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	C(CC[6]HN)(CN[5]O)(Cl)(H)	113.8445	0.162	2	113.8445	0.026	2	113.8445	0.026	2	113.0212	3.740	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:F-1:F-1:	C(C[6]C[6]2H)(CCFF)(NHS)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(CC[6]HN)(CNO)(F)2	C(C[6]C[6]2H)(CCFF)(NHS)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	C(CC[6]HN)(CNO)(F)2	112.8290	1.256	2	112.8290	1.577	2	112.8290	1.577	2	113.0212	3.740	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:3:1:	C[6]-4:C-4:C-3:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C(C[6]C[6,6]C[6]H)(CCCH)(CHN)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(COO)2(H)	C(C[6]C[6,6]C[6]H)(CCCH)(CHN)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCCH)(H){1|N<3>,1|O<1>,2|C<4>,6|H<1>}	C(CC[6]CH)(COO)2(H)	110.7740	1.184	2	110.7740	1.401	2	110.7740	1.401	2	111.7517	3.568	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:3:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C(C[6]C[6]2H)(CCCH)(NHS)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(CC[6]HN)(CCH)2(H)	C(C[6]C[6]2H)(CCCH)(NHS)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	C(CC[6]HN)(CCH)2(H)	113.7070	0.000	1	113.7070	0.000	1	113.7070	0.000	1	111.7517	3.568	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCCH)(H)	C(CC[6]CH)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(CH3)(H)2	113.6350	1.642	5	113.6350	2.696	5	113.6763	2.712	7	113.7243	2.414	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(COO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCCH)(H)	C(CC[6]CH)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(COO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(CH3)(H)2	113.7795	2.337	2	113.7795	5.462	2	113.6763	2.712	7	113.7243	2.414	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(NCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHN)(H)	C(CC[6]HN)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(NCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHN)(H){1|C<4>,4|H<1>}	C(CC[6]HN)(CH3)(H)2	113.5267	1.854	3	113.5267	3.437	3	113.8083	2.608	4	113.7243	2.414	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(CC[6]HN)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]HN)(CCHH)(H)2	114.6530	0.000	1	114.6530	0.000	1	113.8083	2.608	4	113.7243	2.414	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:2:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]2H)(CCHO)(CCH)(H)	C[6](C[6]C[6]HH)2(CCCH)(H)	C(CC[6]CH)(CCCH)(OC)(H)	C(C[6]C[6]2H)(CCHO)(CCH)(H)	C[6](C[6]C[6]HH)2(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(CCCH)(OC)(H)	112.2540	0.000	1	112.2540	0.000	1	112.2540	0.000	1	112.2540	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:N-3:H-1:	C(C[6]C[6]2H)(CC[6]HN)(NHS)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(C[6]C[6]2H)(CC[6]HN)(NHS)(H)	C(C[6]C[6]2H)(CC[6]HN)(NHS)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6]HN)(NHS)(H)	113.8870	0.000	1	113.8870	0.000	1	113.8870	0.000	1	113.8870	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:1:	4:4:4:3:	4:1:1:1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)(CCO)(H)	C[6](C[6]C[5a,6]HO)(C[6]C[6]HH)(CCCH)(CCH)	C(CC[6]CH)(H)3	C(C[6]C[6]2C)(CH3)(CCO)(H)	C[6](C[6]C[5a,6]HO)(C[6]C[6]HH)(CCCH)(CCH){1|C<3>,1|H<1>,2|O<2>}	C(CC[6]CH)(H)3	113.6000	0.000	1	113.6000	0.000	1	113.6000	0.000	1	113.6000	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:2:	2:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:O-2:	N[6]-2:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(CCO)(OH)	C[6](N[6]C[3x6])(C[6]O[6]O)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]N[6]H)(CH3)(CCO)(OH)	C[6](N[6]C[3x6])(C[6]O[6]O)(CCCO)(H){2|C<4>}	C(CC[6]CO)(H)3	111.9180	0.000	1	111.9180	0.000	1	111.9180	0.000	1	111.9180	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:2:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:O-2:	C[5a,6]-3:C[6]-4:C-4:H-1:	C-4:F-1:F-1:F-1:	C(C[6]C[5a,6]C[6]H)(CF3)(COO)(OH)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(CCCO)(H)	C(CC[6]CO)(F)3	C(C[6]C[5a,6]C[6]H)(CF3)(COO)(OH)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(CCCO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(CC[6]CO)(F)3	112.5800	0.000	1	112.5800	0.000	1	112.5800	0.000	1	112.5800	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:2:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)(CCC)(OH)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]O[6]H)(CH3)(CCC)(OH)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CCCO)(H){2|C<3>,2|H<1>}	C(CC[6]CO)(H)3	109.6940	0.471	4	109.6940	0.222	4	110.0302	0.489	8	110.0302	0.489	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:2:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)(CCH)(OH)	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]O[6]H)(CH3)(CCH)(OH)	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCCO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(CC[6]CO)(H)3	110.3665	0.785	4	110.3665	0.617	4	110.0302	0.489	8	110.0302	0.489	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:2:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:O-2:	C[6]-4:C[6]-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C(C[6]C[6]2H)(CF3)(COO)(OH)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCCO)(H)	C(CC[6]CO)(F)3	C(C[6]C[6]2H)(CF3)(COO)(OH)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCCO)(H){1|C<4>,3|H<1>}	C(CC[6]CO)(F)3	111.3295	0.626	2	111.7170	1.615	5	111.7170	1.615	5	111.7170	1.615	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:2:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:O-2:	C[6]-4:C[6]-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C(C[6]C[6]2H)(CF3)(COO)(OH)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCCO)(H)	C(CC[6]CO)(F)3	C(C[6]C[6]2H)(CF3)(COO)(OH)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCCO)(H){1|C<4>,4|H<1>}	C(CC[6]CO)(F)3	111.9753	1.669	3	111.7170	1.615	5	111.7170	1.615	5	111.7170	1.615	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:2:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:C-3:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(COO)(OH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCCO)(H)	C(CC[6]CO)(OH)(H)2	C(C[6]C[6]2H)(CHHO)(COO)(OH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCCO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(CC[6]CO)(OH)(H)2	111.1480	0.000	1	111.1480	0.000	1	111.1480	0.000	1	111.1480	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:2:	4:4:4:1:	4:4:3:2:	C[6]-4:C-4:C-3:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:C-3:O-2:	C(C[6]C[6]2H)(CC[6]CO)(COO)(OH)	C[6](C[6]C[6]HH)2(CCCO)(H)	C(C[6]C[6]2H)(CC[6]CO)(COO)(OH)	C(C[6]C[6]2H)(CC[6]CO)(COO)(OH)	C[6](C[6]C[6]HH)2(CCCO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6]CO)(COO)(OH)	113.5680	0.755	2	113.5680	0.570	2	113.5680	0.570	2	113.5680	0.570	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:3:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-3:N-3:	C[6,6a]-3:C[6]-3:C-4:O-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]O)(CH3)(COO)(NCH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCCN)(O)	C(CC[6]CN)(H)3	C(C[6]C[6,6a]C[6]O)(CH3)(COO)(NCH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCCN)(O){1|C<4>,1|H<1>,3|C<3>}	C(CC[6]CN)(H)3	113.0350	0.000	1	113.0350	0.000	1	113.0350	0.000	1	113.0350	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:3:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-3:C-3:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(COO)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CC3)(H)	C(CC[6a]CH)(CC[6]CC)(H)2	C(C[6]C[6]2H)(CCHH)(COO)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CC3)(H){1|C<4>,4|H<1>}	C(CC[6a]CH)(CC[6]CC)(H)2	111.8680	0.000	1	111.8680	0.000	1	111.8680	0.000	1	111.8680	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:3:3:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-3:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(COO)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC3)(H)	C(CC[6a]CH)(CC[6]CC)(H)2	C(C[6]C[6]2H)(CCHH)(COO)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC3)(H){1|C<4>,4|H<1>}	C(CC[6a]CH)(CC[6]CC)(H)2	116.2220	0.000	1	116.2220	0.000	1	116.2220	0.000	1	116.2220	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	O[6]-2:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]O[6]2H)(CH3)2(H)	C[6](O[6]C[6,6a])(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]O[6]2H)(CH3)2(H)	C[6](O[6]C[6,6a])(O[6]C[6])(CCCH)(H){1|O<1>,2|C<3>}	C(CC[6]CH)(H)3	110.0465	0.323	6	110.0465	0.104	6	110.3017	0.306	8	110.9849	1.261	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	O[6]-2:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]O[6]2H)(CH3)2(H)	C[6](O[6]C[6])2(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]O[6]2H)(CH3)2(H)	C[6](O[6]C[6])2(CCCH)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]CH)(H)3	111.0675	0.234	2	111.0675	0.055	2	110.3017	0.306	8	110.9849	1.261	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	S[6]-2:S[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]S[6]2H)(CCHH)(CH3)(H)	C[6](S[6]C[6])2(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]S[6]2H)(CCHH)(CH3)(H)	C[6](S[6]C[6])2(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	113.4260	0.000	1	113.4260	0.000	1	112.0780	0.822	5	110.9849	1.261	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	S[6]-2:S[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]S[6]2H)(CCHO)(CH3)(H)	C[6](S[6]C[6])2(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]S[6]2H)(CCHO)(CH3)(H)	C[6](S[6]C[6])2(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.1930	0.113	2	112.1930	0.013	2	112.0780	0.822	5	110.9849	1.261	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	S[6]-2:S[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]S[6]2H)(CH3)2(H)	C[6](S[6]C[6])2(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]S[6]2H)(CH3)2(H)	C[6](S[6]C[6])2(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	111.2890	0.431	2	111.2890	0.186	2	112.0780	0.822	5	110.9849	1.261	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:2:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	S[6]-2:S[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]S[6]2H)(CCHH)(CH3)(H)	C[6](S[6]C[6])2(CCCH)(H)	C(CC[6]CH)(CCHO)(H)2	C(C[6]S[6]2H)(CCHH)(CH3)(H)	C[6](S[6]C[6])2(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(CCHO)(H)2	112.8250	0.000	1	112.8250	0.000	1	112.8250	0.000	1	110.7195	8.866	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:2:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	S[6]-2:S[6]-2:C-4:H-1:	C-4:C-4:H-1:O-1:	C(C[6]S[6]2H)(CCHO)(CH3)(H)	C[6](S[6]C[6])2(CCCH)(H)	C(CC[6]CH)(CCCH)(H)(O)	C(C[6]S[6]2H)(CCHO)(CH3)(H)	C[6](S[6]C[6])2(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(CCCH)(H)(O)	108.6140	0.000	1	108.6140	0.000	1	108.6140	0.000	1	110.7195	8.866	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:2:4:1:	4:4:2:1:	C[6]-4:C-4:C-4:H-1:	S[6]-2:S[6]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]S[6]2H)(CCHO)(CH3)(H)	C[6](S[6]C[6])2(CCCH)(H)	C(CC[6]CH)(CCCH)(OH)(H)	C(C[6]S[6]2H)(CCHO)(CH3)(H)	C[6](S[6]C[6])2(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(CCCH)(OH)(H)	108.7210	0.000	1	108.7210	0.000	1	108.7210	0.000	1	108.7210	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:2:4:4:	3:4:1:1:	C[6]-4:C-4:C-4:H-1:	O[6]-2:O[6]-2:C-4:C-4:	C[6a]-3:C-4:H-1:H-1:	C(C[6]O[6]2C)(CC[6a]HH)2(H)	C[6](O[6]C[6])2(CCCH)2	C(C[6a]C[6a]2)(CC[6]CH)(H)2	C(C[6]O[6]2C)(CC[6a]HH)2(H)	C[6](O[6]C[6])2(CCCH)2{1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]CH)(H)2	113.2606	0.552	8	113.2606	0.305	8	113.2606	0.305	8	113.2606	0.305	8	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:2:4:4:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	S[6]-2:S[6]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]S[6]2C)(CC[6]HO)(CH3)(H)	C[6](S[6]C[6])2(CCCH)(CCHH)	C(CC[6]CH)(H)3	C(C[6]S[6]2C)(CC[6]HO)(CH3)(H)	C[6](S[6]C[6])2(CCCH)(CCHH){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	110.6630	0.000	1	110.6630	0.000	1	110.6630	0.000	1	110.6630	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:2:4:4:	4:4:2:1:	C[6]-4:C-4:C-4:H-1:	S[6]-2:S[6]-2:C-4:C-4:	C[6]-4:C-4:O-2:H-1:	C(C[6]S[6]2C)(CC[6]HO)(CH3)(H)	C[6](S[6]C[6])2(CCCH)(CCHH)	C(C[6]S[6]2C)(CC[6]CH)(OSi)(H)	C(C[6]S[6]2C)(CC[6]HO)(CH3)(H)	C[6](S[6]C[6])2(CCCH)(CCHH){1|C<4>,4|H<1>}	C(C[6]S[6]2C)(CC[6]CH)(OSi)(H)	114.2110	0.000	1	114.2110	0.000	1	114.2110	0.000	1	114.2110	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	N[6]-2:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CCCH)(CH3)(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CCCH)(CH3)(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCCH)(H){2|C<4>}	C(CC[6]CH)(H)3	110.3800	0.000	1	110.3800	0.000	1	110.3937	0.813	3	111.0753	1.303	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	N[6]-2:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCCH)(H){2|C<4>}	C(CC[6]CH)(H)3	109.4990	0.000	1	109.4990	0.000	1	110.3937	0.813	3	111.0753	1.303	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	N[6]-2:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHO)(CH3)(H)	C[6](N[6]C[3x6])(C[6]O[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CCHO)(CH3)(H)	C[6](N[6]C[3x6])(C[6]O[6]O)(CCCH)(H){2|C<4>}	C(CC[6]CH)(H)3	111.3020	0.000	1	111.3020	0.000	1	110.3937	0.813	3	111.0753	1.303	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	O[6]-2:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](O[6]C[5,6])(C[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](O[6]C[5,6])(C[6]C[6]O)(CCCH)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]CH)(H)3	111.5865	1.119	4	111.5865	1.252	4	111.5865	1.252	4	111.0753	1.303	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:3:4:1:	4:3:1:1:	C[6]-4:C-4:C-4:H-1:	N[6]-2:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCCH)(H)	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCCH)(H){2|C<4>}	C(CC[6]CH)(COO)(H)2	108.9100	0.000	1	108.9100	0.000	1	108.9100	0.000	1	108.9100	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:3:4:1:	4:4:2:1:	C[6]-4:C-4:C-4:H-1:	N[6]-2:C[6]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]N[6]H)(CCHO)(CH3)(H)	C[6](N[6]C[3x6])(C[6]O[6]O)(CCCH)(H)	C(CC[6]CH)(CH3)(OH)(H)	C(C[6]C[6]N[6]H)(CCHO)(CH3)(H)	C[6](N[6]C[3x6])(C[6]O[6]O)(CCCH)(H){2|C<4>}	C(CC[6]CH)(CH3)(OH)(H)	111.0990	0.000	1	111.0990	0.000	1	111.0990	0.000	1	111.0990	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:3:4:1:	4:4:3:1:	C[6]-4:C-4:C-4:H-1:	N[6]-2:C[6]-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[6]C[6]N[6]H)(CCCH)(CH3)(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCCH)(H)	C(CC[6]CH)(CH3)(COO)(H)	C(C[6]C[6]N[6]H)(CCCH)(CH3)(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCCH)(H){2|C<4>}	C(CC[6]CH)(CH3)(COO)(H)	112.2300	0.000	1	112.2300	0.000	1	112.2300	0.000	1	112.2300	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:3:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	O[6]-2:C[6]-3:C-4:N-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]N)(CCHH)(CH3)(H)	C[6](O[6]C[6,6a])(C[6]O[6]O)(CCCH)(NC)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]N)(CCHH)(CH3)(H)	C[6](O[6]C[6,6a])(C[6]O[6]O)(CCCH)(NC){2|C<3>}	C(CC[6]CH)(H)3	110.5800	0.000	1	110.5800	0.000	1	110.5800	0.000	1	110.5800	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	2:3:4:2:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	O[6]-2:C[6]-3:C-4:N-2:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]N)(CCHH)(CH3)(H)	C[6](O[6]C[6,6a])(C[6]O[6]O)(CCCH)(NC)	C(CC[6]CH)(CH3)(H)2	C(C[6]C[6]O[6]N)(CCHH)(CH3)(H)	C[6](O[6]C[6,6a])(C[6]O[6]O)(CCCH)(NC){2|C<3>}	C(CC[6]CH)(CH3)(H)2	111.6910	0.000	1	111.6910	0.000	1	111.6910	0.000	1	111.6910	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:2:2:4:	4:4:1:1:	C[6]-4:C[3]-4:C-4:H-1:	C[6a]-3:S[6]-2:S[6]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6a]S[6]2)(C[3]C[3]O[3]H)(CCHH)(H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(CC[3]CH)	C(CC[3]C[6]H)(CH3)(H)2	C(C[6]C[6a]S[6]2)(C[3]C[3]O[3]H)(CCHH)(H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(CC[3]CH){1|C<4>,2|C<3>,6|H<1>}	C(CC[3]C[6]H)(CH3)(H)2	114.6310	0.000	1	114.6310	0.000	1	114.6310	0.000	1	114.6310	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5a,6]-3:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5a,6]O[6]H)(CH3)2(H)	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5a,6]O[6]H)(CH3)2(H)	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6])(CCCH)(H){1|C<3>,1|C<4>,2|H<1>,2|N<2>}	C(CC[6]CH)(H)3	111.2195	1.106	4	111.2195	1.224	4	111.2195	1.224	4	111.2020	1.016	51	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-3:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]O[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]O[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(CCCH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(CC[6]CH)(H)3	111.6942	1.915	4	111.6942	3.668	4	111.6942	3.668	4	111.2020	1.016	51	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]O[6]H)(CH3)2(H)	C[6](C[6,6a]N[6,6a]N[6a])(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]O[6]H)(CH3)2(H)	C[6](C[6,6a]N[6,6a]N[6a])(O[6]C[6])(CCCH)(H){1|H<1>,1|N<2>,2|C<3>}	C(CC[6]CH)(H)3	110.6690	1.215	2	110.6690	1.476	2	110.6690	1.476	2	111.2020	1.016	51	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:N[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]N[6]O)(N[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]N[6]O)(N[6]C[6])(CCCH)(H){1|C<4>,1|O<2>}	C(CC[6]CH)(H)3	111.0139	0.693	20	111.0139	0.480	20	111.0139	0.480	20	111.2020	1.016	51	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CH3)(H)	C[6](C[6]N[6]O)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CCHH)(CH3)(H)	C[6](C[6]N[6]O)(O[6]C[6])(CCCH)(H){1|C<4>,1|N<2>,1|O<2>}	C(CC[6]CH)(H)3	114.2170	0.000	1	114.2170	0.000	1	111.3546	1.002	17	111.2020	1.016	51	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]N[6]O)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]N[6]O)(O[6]C[6])(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[6]CH)(H)3	110.9125	1.640	2	111.1757	0.489	16	111.3546	1.002	17	111.2020	1.016	51	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]N[6]O)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]N[6]O)(O[6]C[6])(CCCH)(H){1|C<4>,1|O<1>}	C(CC[6]CH)(H)3	111.2133	0.587	14	111.1757	0.489	16	111.3546	1.002	17	111.2020	1.016	51	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	N[6]-3:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]N[6]O[6]H)(CH3)2(H)	C[6](N[6]C[6]H)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]N[6]O[6]H)(CH3)2(H)	C[6](N[6]C[6]H)(O[6]C[6])(CCCH)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]CH)(H)3	111.2500	1.509	4	111.2500	2.278	4	111.2500	2.278	4	111.2020	1.016	51	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:2:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CHHO)(H)	C[6](C[6]C[6]H)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(OC)(H)2	C(C[6]C[6]O[6]H)(CCHH)(CHHO)(H)	C[6](C[6]C[6]H)(O[6]C[6])(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CH)(OC)(H)2	114.5050	0.000	1	114.5050	0.000	1	114.5050	0.000	1	114.5050	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:2:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CH3)(H)	C[6](C[6]N[6]O)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(CH3)(H)2	C(C[6]C[6]O[6]H)(CCHH)(CH3)(H)	C[6](C[6]N[6]O)(O[6]C[6])(CCCH)(H){1|C<4>,1|N<2>,1|O<2>}	C(CC[6]CH)(CH3)(H)2	112.9210	0.000	1	112.9210	0.000	1	112.2035	1.030	2	112.2035	1.030	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:2:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CHHO)(H)	C[6](C[6]C[6]H)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(CHHO)(H)	C[6](C[6]C[6]H)(O[6]C[6])(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CH)(CCHH)(H)2	111.4860	0.000	1	111.4860	0.000	1	112.2035	1.030	2	112.2035	1.030	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:2:4:4:	4:3:1:1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-3:N[6]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]N[6]C)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]O[6]O)(N[6]C[6])(CC[6]CH)(CH3)	C(CC[6]2H)(CCO)(H)2	C(C[6]C[6]N[6]C)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]O[6]O)(N[6]C[6])(CC[6]CH)(CH3){1|C<4>,1|O<2>}	C(CC[6]2H)(CCO)(H)2	112.0500	1.208	2	112.0500	1.459	2	112.0500	1.459	2	112.0500	1.459	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	3:4:4:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C(C[6]C[6,6a]2H)(CC[6a]CH)(CHHO)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(CCCH)(H)	C(C[6a]C[6a]2)(CC[6]CH)(CH3)(H)	C(C[6]C[6,6a]2H)(CC[6a]CH)(CHHO)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(CCCH)(H){1|O<2>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[6]CH)(CH3)(H)	113.1640	0.000	1	113.1640	0.000	1	113.1640	0.000	1	113.1640	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:F-1:	N[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]N[6]2H)(CH3)2(F)	C[6](N[6]C[6,6a]C)(N[6]C[6]H)(CCCF)(H)	C(CC[6]CF)(H)3	C(C[6]N[6]2H)(CH3)2(F)	C[6](N[6]C[6,6a]C)(N[6]C[6]H)(CCCF)(H){1|O<1>,2|C<3>}	C(CC[6]CF)(H)3	113.0260	2.471	2	113.0260	6.104	2	113.0260	6.104	2	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6,6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6,6]H)(CH3)2(H)	C[6](C[6,6a]C[5,6a]C[6,6a])(C[6,6]C[6,6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]C[6,6]H)(CH3)2(H)	C[6](C[6,6a]C[5,6a]C[6,6a])(C[6,6]C[6,6]C[6])(CCCH)(H){1|O<1>,2|C<3>,2|C<4>,2|O<2>}	C(CC[6]CH)(H)3	112.2295	1.059	2	112.2295	1.121	2	112.2135	0.522	4	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6,6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6,6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]C[6,6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(CCCH)(H){1|O<1>,2|C<3>,2|C<4>,2|O<2>}	C(CC[6]CH)(H)3	112.1975	0.667	2	112.1975	0.445	2	112.2135	0.522	4	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]N[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]N[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCCH)(H){1|Ir<6>,1|H<1>,1|N<3>,2|C<3>}	C(CC[6]CH)(H)3	111.3627	2.625	4	111.3627	6.892	4	111.2058	4.698	6	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]N[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]N[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCCH)(H){1|H<1>,1|S<2>,3|C<3>}	C(CC[6]CH)(H)3	110.8920	1.587	2	110.8920	2.518	2	111.2058	4.698	6	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]O[6]O)2(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]O[6]O)2(CCCH)(H){1|C<4>}	C(CC[6]CH)(H)3	112.8250	0.000	1	112.8250	0.000	1	112.2270	2.115	11	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]C)2(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]C)2(CCCH)(H){1|C<4>,1|N<3>,1|O<2>}	C(CC[6]CH)(H)3	112.0895	0.624	2	112.0895	0.390	2	112.2270	2.115	11	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]H)(C[6]C[6]N)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]H)(C[6]C[6]N)(CCCH)(H){1|C<4>,3|H<1>}	C(CC[6]CH)(H)3	113.6535	3.603	2	113.6535	12.980	2	112.2270	2.115	11	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]H)2(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]H)2(CCCH)(H){1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	111.5222	0.644	4	111.6977	0.326	6	112.2270	2.115	11	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]H)2(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]H)2(CCCH)(H){1|Si<4>,1|B<4>,1|H<1>}	C(CC[6]CH)(H)3	112.0485	0.135	2	111.6977	0.326	6	112.2270	2.115	11	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6a]C)(N[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6a]C)(N[6]C[6]H)(CCCH)(H){1|O<1>,2|C<3>}	C(CC[6]CH)(H)3	111.2220	0.969	3	111.2220	0.939	3	111.7898	1.581	26	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[6]CH)(H)3	110.5435	0.210	2	110.5435	0.044	2	111.7898	1.581	26	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]N[6]O)(N[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]N[6]O)(N[6]C[6]O)(CCCH)(H){1|C<4>,1|O<1>,1|O<2>}	C(CC[6]CH)(H)3	111.6620	0.355	2	111.6620	0.126	2	111.7898	1.581	26	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]O[6]N)(N[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]O[6]N)(N[6]C[6]O)(CCCH)(H){1|C<4>,1|O<1>}	C(CC[6]CH)(H)3	110.3840	0.000	1	110.3840	0.000	1	111.7898	1.581	26	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCCH)(H){2|C<4>,2|H<1>}	C(CC[6]CH)(H)3	113.2810	1.707	2	113.2810	2.914	2	111.7898	1.581	26	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]C[6]C)(N[6]C[6]S)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]C[6]C)(N[6]C[6]S)(CCCH)(H){1|C<4>,3|H<1>}	C(CC[6]CH)(H)3	112.3905	2.560	2	112.3905	6.556	2	111.7898	1.581	26	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[6]CH)(H)3	112.2490	1.000	2	111.7614	1.196	12	111.7898	1.581	26	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H){1|C<3>,1|C<4>,1|O<1>}	C(CC[6]CH)(H)3	112.2205	2.138	2	111.7614	1.196	12	111.7898	1.581	26	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H){1|C<4>,1|O<1>}	C(CC[6]CH)(H)3	111.8655	0.296	4	111.7614	1.196	12	111.7898	1.581	26	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(H){1|O<1>,2|C<4>}	C(CC[6]CH)(H)3	111.1840	1.298	4	111.7614	1.196	12	111.7898	1.581	26	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]O[6]O)(N[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]O[6]O)(N[6]C[6]H)(CCCH)(H){1|C<4>,1|O<1>}	C(CC[6]CH)(H)3	112.7975	1.244	2	112.7975	1.547	2	111.7898	1.581	26	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	N[5,6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]N[5,6]C[6]H)(CH3)2(H)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]N[5,6]C[6]H)(CH3)2(H)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]O)(CCCH)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(CC[6]CH)(H)3	109.9220	1.134	2	109.9220	1.286	2	111.0128	2.017	4	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	N[5,6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]N[5,6]C[6]H)(CH3)2(H)	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]N[5,6]C[6]H)(CH3)2(H)	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]O)(CCCH)(H){1|C<4>,1|O<1>,3|C<3>}	C(CC[6]CH)(H)3	112.1035	0.083	2	112.1035	0.007	2	111.0128	2.017	4	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	N[5a,6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]N[5a,6]C[6]H)(CH3)2(H)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]N[5a,6]C[6]H)(CH3)2(H)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(CC[6]CH)(H)3	110.8435	1.421	2	110.8435	2.018	2	110.8435	2.018	2	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	N[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]N[6]2H)(CH3)2(H)	C[6](N[6]C[6]C)(N[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]N[6]2H)(CH3)2(H)	C[6](N[6]C[6]C)(N[6]C[6]H)(CCCH)(H){1|C<3>,1|H<1>,1|O<1>}	C(CC[6]CH)(H)3	110.9329	0.928	10	110.9329	0.862	10	110.9329	0.862	10	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[6]-4:Si-4:C-4:H-1:	N[6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(SiC[6a]2C)(CH3)(H)	C[6](N[6]C[6,6]C)(C[6]C[6]H)(CSiCH)(H)	C(CC[6]SiH)(H)3	C(C[6]C[6]N[6]H)(SiC[6a]2C)(CH3)(H)	C[6](N[6]C[6,6]C)(C[6]C[6]H)(CSiCH)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[6]SiH)(H)3	110.7710	0.047	2	110.7710	0.002	2	110.7710	0.002	2	111.6386	1.934	67	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6,6a]2H)(CCHH)(CHHO)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(CCCH)(H)	C(CC[6]CH)(OC)(H)2	C(C[6]C[6,6a]2H)(CCHH)(CHHO)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(CCCH)(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C(CC[6]CH)(OC)(H)2	113.2350	1.994	2	113.2350	3.976	2	113.1270	2.023	3	112.8438	1.184	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6,6a]2H)(CC[6a]CH)(CHHO)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(CCCH)(H)	C(CC[6]CH)(OS)(H)2	C(C[6]C[6,6a]2H)(CC[6a]CH)(CHHO)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(CCCH)(H){1|O<2>,2|H<1>,4|C<3>}	C(CC[6]CH)(OS)(H)2	112.9110	0.000	1	112.9110	0.000	1	113.1270	2.023	3	112.8438	1.184	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	N[6]-3:C[6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(CHHO)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(OC)(H)2	C(C[6]C[6]N[6]H)(CCHH)(CHHO)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CCCH)(H){1|H<1>,2|C<3>}	C(CC[6]CH)(OC)(H)2	112.4190	0.298	2	112.4190	0.089	2	112.4190	0.089	2	112.8438	1.184	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:3:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]O[6]O)2(CCCH)(H)	C(CC[6]CH)(CC[5a]O)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]O[6]O)2(CCCH)(H){1|C<4>}	C(CC[6]CH)(CC[5a]O)(H)2	112.7450	0.000	1	112.7450	0.000	1	112.7450	0.000	1	112.7450	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]2H)(CCHH)(CHHO)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6,6a]2H)(CCHH)(CHHO)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(CCCH)(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C(CC[6]CH)(CCHH)(H)2	113.2975	0.383	2	113.2975	0.146	2	113.2975	0.146	2	112.3822	1.826	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6a]C)(N[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(CH3)(H)2	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6a]C)(N[6]C[6]H)(CCCH)(H){1|O<1>,2|C<3>}	C(CC[6]CH)(CH3)(H)2	112.7647	2.302	3	112.7647	5.300	3	112.5439	1.856	8	112.3822	1.826	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(CH3)(H)2	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[6]CH)(CH3)(H)2	111.7855	0.742	2	111.7855	0.550	2	112.5439	1.856	8	112.3822	1.826	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]N[6]O)(N[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(CH3)(H)2	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]N[6]O)(N[6]C[6]O)(CCCH)(H){1|C<4>,1|O<1>,1|O<2>}	C(CC[6]CH)(CH3)(H)2	112.6070	0.055	2	112.6070	0.003	2	112.5439	1.856	8	112.3822	1.826	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]O[6]N)(N[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(CH3)(H)2	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]O[6]N)(N[6]C[6]O)(CCCH)(H){1|C<4>,1|O<1>}	C(CC[6]CH)(CH3)(H)2	113.2720	0.000	1	113.2720	0.000	1	112.5439	1.856	8	112.3822	1.826	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	N[6]-3:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(CHHO)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(CHHO)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CCCH)(H){1|H<1>,2|C<3>}	C(CC[6]CH)(CCHH)(H)2	110.8200	0.427	2	110.8200	0.182	2	110.8200	0.182	2	112.3822	1.826	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]2O)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])2(CCCH)(OH)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]2O)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])2(CCCH)(OH){1|C<4>,2|C<3>,2|N<2>,2|O<2>}	C(CC[6]CH)(H)3	115.4613	3.262	4	115.4613	10.638	4	115.4613	10.638	4	112.9936	7.750	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]O)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(CCCH)(OGe)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]C[6]O)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(CCCH)(OGe){1|H<1>,4|C<3>}	C(CC[6]CH)(H)3	110.0495	0.670	2	110.0495	0.448	2	110.0495	0.448	2	112.9936	7.750	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:N[6]-3:C-4:C-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]N[6]C)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCCH)(CN)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]N[6]C)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCCH)(CN){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]CH)(H)3	112.7142	1.398	4	112.7142	1.953	4	112.7142	1.953	4	112.9936	7.750	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:N[6]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]N[6]O)(CCHH)(CH3)(H)	C[6](C[6,6a]N[6,6a]N[6a])(N[6]C[6]H)(CCCH)(OC)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]N[6]O)(CCHH)(CH3)(H)	C[6](C[6,6a]N[6,6a]N[6a])(N[6]C[6]H)(CCCH)(OC){1|C<4>,1|O<1>,2|C<3>}	C(CC[6]CH)(H)3	112.3270	0.762	2	112.3270	0.581	2	112.1123	0.785	4	112.9936	7.750	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:N[6]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]N[6]O)(CH3)2(H)	C[6](C[6,6a]N[6,6a]N[6a])(N[6]C[6]H)(CCCH)(OC)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]N[6]O)(CH3)2(H)	C[6](C[6,6a]N[6,6a]N[6a])(N[6]C[6]H)(CCCH)(OC){1|C<4>,1|O<1>,2|C<3>}	C(CC[6]CH)(H)3	111.8975	1.261	2	111.8975	1.590	2	112.1123	0.785	4	112.9936	7.750	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:N[6]-3:C-4:S-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]S)(CH3)2(H)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(SC)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]S)(CH3)2(H)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCCH)(SC){1|C<4>,1|H<1>,1|O<1>}	C(CC[6]CH)(H)3	113.3240	5.508	2	113.3240	30.342	2	113.3240	30.342	2	112.9936	7.750	16	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:2:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:N[6]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]N[6]O)(CCHH)(CH3)(H)	C[6](C[6,6a]N[6,6a]N[6a])(N[6]C[6]H)(CCCH)(OC)	C(CC[6]CH)(CH3)(H)2	C(C[6]C[6,6a]N[6]O)(CCHH)(CH3)(H)	C[6](C[6,6a]N[6,6a]N[6a])(N[6]C[6]H)(CCCH)(OC){1|C<4>,1|O<1>,2|C<3>}	C(CC[6]CH)(CH3)(H)2	113.2550	2.236	2	113.2550	4.999	2	113.2550	4.999	2	113.2550	4.999	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:3:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2N)(CH3)2(H)	C[6](C[6]C[6,6a]O)(C[6]N[6]O)(CCCH)(NCH)	C(CC[6]CH)(H)3	C(C[6]C[6]2N)(CH3)2(H)	C[6](C[6]C[6,6a]O)(C[6]N[6]O)(CCCH)(NCH){1|C<4>,2|C<3>}	C(CC[6]CH)(H)3	112.3505	1.497	4	112.3505	2.240	4	112.3505	2.240	4	112.3505	2.240	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C[6](C[6]N[6]O)2(CCCH)(CCHH)	C(CC[6]CH)(H)3	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C[6](C[6]N[6]O)2(CCCH)(CCHH){1|C<3>,2|H<1>}	C(CC[6]CH)(H)3	112.0970	2.415	3	112.0970	5.834	3	112.6637	3.892	19	112.6637	3.892	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)2(H)	C[6](C[6]C[6]H)(C[6]N[6]N)(CCCH)2	C(CC[6]CH)(H)3	C(C[6]C[6]2C)(CH3)2(H)	C[6](C[6]C[6]H)(C[6]N[6]N)(CCCH)2{1|Ni<4>,1|C<3>,1|C<4>}	C(CC[6]CH)(H)3	112.7620	1.913	4	112.7620	3.659	4	112.6637	3.892	19	112.6637	3.892	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)2(H)	C[6](C[6]N[6]N)(C[6]N[6]O)(CCCH)2	C(CC[6]CH)(H)3	C(C[6]C[6]2C)(CH3)2(H)	C[6](C[6]N[6]N)(C[6]N[6]O)(CCCH)2{1|C<3>,1|H<1>}	C(CC[6]CH)(H)3	112.8779	2.380	8	112.8779	5.665	8	112.6637	3.892	19	112.6637	3.892	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)2(H)	C[6](C[6]N[6]O)2(CCCH)(CCHH)	C(CC[6]CH)(H)3	C(C[6]C[6]2C)(CH3)2(H)	C[6](C[6]N[6]O)2(CCCH)(CCHH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6]CH)(H)3	112.0200	1.980	2	112.5623	2.115	4	112.6637	3.892	19	112.6637	3.892	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)2(H)	C[6](C[6]N[6]O)2(CCCH)(CCHH)	C(CC[6]CH)(H)3	C(C[6]C[6]2C)(CH3)2(H)	C[6](C[6]N[6]O)2(CCCH)(CCHH){1|C<3>,2|H<1>}	C(CC[6]CH)(H)3	113.1045	1.118	2	112.5623	2.115	4	112.6637	3.892	19	112.6637	3.892	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:3:4:4:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C[6](C[6]N[6]O)2(CCCH)(CCHH)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C[6](C[6]N[6]O)2(CCCH)(CCHH){1|C<3>,2|H<1>}	C(CC[6]CH)(CCHH)(H)2	112.9760	2.230	3	112.9760	4.973	3	112.9760	4.973	3	112.9760	4.973	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	3:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-3:C[6]-4:C-4:H-1:	C[5]-3:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CC[5]HH)(CH3)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCCH)(H)	C(C[5]C[5]2)(CC[6]CH)(H)2	C(C[6]C[5,6]C[6]H)(CC[5]HH)(CH3)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5]2)(CC[6]CH)(H)2	115.9040	0.000	2	115.9040	0.000	2	115.9040	0.000	2	115.9040	0.000	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:Cl-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(Cl)	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CClCC)(H)	C(CC[6]ClC)(H)3	C(C[6]C[6]2H)(CH3)2(Cl)	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CClCC)(H){1|S<4>,2|C<3>,2|C<4>}	C(CC[6]ClC)(H)3	112.6670	1.568	2	112.6670	2.460	2	112.6670	2.460	2	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[3x6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[3x6]HH)(CCCH)(H){1|O<1>,1|O<2>,4|C<4>}	C(CC[6]CH)(H)3	113.4100	0.936	3	113.4100	0.876	3	112.0419	2.097	9	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CC[5]HH)(CH3)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CC[5]HH)(CH3)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	111.3270	0.000	2	110.9642	0.227	4	112.0419	2.097	9	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CC[5]HH)(CH3)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CC[5]HH)(CH3)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCCH)(H){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C(CC[6]CH)(H)3	110.6015	0.394	2	110.9642	0.227	4	112.0419	2.097	9	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[3x6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[3x6]HH)(CCCH)(H){1|O<1>,1|O<2>,4|C<4>}	C(CC[6]CH)(H)3	112.1450	2.015	2	112.1450	4.061	2	112.0419	2.097	9	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5a,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5a,6]C[6]H)(CH3)2(H)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5a,6]C[6]H)(CH3)2(H)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|H<1>,1|O<1>,2|N<3>}	C(CC[6]CH)(H)3	111.3162	1.078	6	111.3162	1.163	6	111.6134	1.436	8	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5a,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5a,6]C[6]H)(CH3)2(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5a,6]C[6]H)(CH3)2(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(CCCH)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C(CC[6]CH)(H)3	112.5050	1.455	2	112.5050	2.118	2	111.6134	1.436	8	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCCH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CO)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CCCH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CO)(CCCH)(H){3|H<1>,4|C<4>}	C(CC[6]CH)(H)3	112.9330	0.000	1	112.9330	0.000	1	112.4477	1.583	19	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[3x6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[3x6]HH)(CCCH)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	C(CC[6]CH)(H)3	112.2575	1.593	2	112.2575	2.538	2	112.4477	1.583	19	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCCH)(H){1|O<1>,1|O<2>,4|C<4>}	C(CC[6]CH)(H)3	112.0635	2.282	2	112.0635	5.207	2	112.4477	1.583	19	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]HH)(CCCH)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C(CC[6]CH)(H)3	112.3060	2.346	2	112.3060	5.505	2	112.4477	1.583	19	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(CCCH)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	C(CC[6]CH)(H)3	112.9647	1.078	6	112.9647	1.163	6	112.4477	1.583	19	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	C(CC[6]CH)(H)3	112.6025	1.394	2	112.0887	1.281	6	112.4477	1.583	19	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CCCH)(H){1|O<2>,3|C<4>,3|H<1>}	C(CC[6]CH)(H)3	112.0580	1.779	2	112.0887	1.281	6	112.4477	1.583	19	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CCCH)(H){3|C<4>,4|H<1>}	C(CC[6]CH)(H)3	111.6055	0.547	2	112.0887	1.281	6	112.4477	1.583	19	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:B[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]B[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(B[6]N[6,6]Br2)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]B[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(B[6]N[6,6]Br2)(CCCH)(H){1|H<1>,4|C<3>}	C(CC[6]CH)(H)3	113.0725	2.184	2	113.0725	4.771	2	112.6578	6.192	17	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:B[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]B[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(B[6]N[6,6]C[6a]2)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]B[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(B[6]N[6,6]C[6a]2)(CCCH)(H){1|H<1>,8|C<3>}	C(CC[6]CH)(H)3	112.5108	2.981	11	112.5108	8.885	11	112.6578	6.192	17	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:B[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]B[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(B[6]N[6,6]FF)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]B[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(B[6]N[6,6]FF)(CCCH)(H){1|H<1>,4|C<3>}	C(CC[6]CH)(H)3	112.9675	1.356	2	112.9675	1.837	2	112.6578	6.192	17	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:B[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]B[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(B[6]N[6,6]II)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]B[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(B[6]N[6,6]II)(CCCH)(H){1|H<1>,4|C<3>}	C(CC[6]CH)(H)3	112.7420	1.681	2	112.7420	2.827	2	112.6578	6.192	17	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[3,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[3,6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]N[3]C)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]C[3,6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]N[3]C)(CCCH)(H){1|C<3>,1|H<1>,1|O<1>,3|O<2>}	C(CC[6]CH)(H)3	112.7155	2.555	2	112.7155	6.527	2	112.7155	6.527	2	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]CH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]CH)(CCCH)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(CC[6]CH)(H)3	111.5500	0.000	1	111.5500	0.000	1	112.9395	4.882	26	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CH3)2(H)	C[6](C[6,6a]C[5a,6,6a]C[6a])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]C[6]H)(CH3)2(H)	C[6](C[6,6a]C[5a,6,6a]C[6a])(C[6]C[6]HH)(CCCH)(H){3|C<3>,3|H<1>}	C(CC[6]CH)(H)3	113.3654	2.436	16	113.3654	5.934	16	112.9395	4.882	26	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]C[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCCH)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(CC[6]CH)(H)3	112.5200	2.250	2	112.5200	5.063	2	112.9395	4.882	26	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CO)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]C[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CO)(CCCH)(H){1|O<2>,2|C<3>,3|H<1>}	C(CC[6]CH)(H)3	113.4655	3.760	2	113.4655	14.135	2	112.9395	4.882	26	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]C[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCCH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]CH)(H)3	112.0320	0.911	2	111.9410	0.469	4	112.9395	4.882	26	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]C[6]H)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCCH)(H){1|H<1>,4|C<3>}	C(CC[6]CH)(H)3	111.8500	0.738	2	111.9410	0.469	4	112.9395	4.882	26	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CHHO)(CH3)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]C[6]H)(CHHO)(CH3)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]HH)(CCCH)(H){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	C(CC[6]CH)(H)3	111.2970	0.000	1	111.2970	0.000	1	112.9395	4.882	26	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]CH)(H)3	109.7660	0.000	1	110.9023	1.008	3	112.2243	2.451	15	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	111.4705	0.281	2	110.9023	1.008	3	112.2243	2.451	15	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCCH)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]CH)(H)3	111.9060	1.031	4	111.9060	1.063	4	112.2243	2.451	15	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	111.9365	1.160	2	111.9365	1.346	2	112.2243	2.451	15	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6a]C[6])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6a]C[6])(C[6]C[6]HH)(CCCH)(H){1|C<4>,2|H<1>,3|C<3>}	C(CC[6]CH)(H)3	113.0000	2.251	4	113.0000	5.069	4	112.2243	2.451	15	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	113.5805	0.812	2	113.5805	0.660	2	112.2243	2.451	15	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	N[5,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]N[5,6]C[6]H)(CH3)2(H)	C[6](N[5,6]C[5,6,6a]C[5])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]N[5,6]C[6]H)(CH3)2(H)	C[6](N[5,6]C[5,6,6a]C[5])(C[6]C[6]HH)(CCCH)(H){1|O<2>,1|P<4>,2|C<3>,3|H<1>}	C(CC[6]CH)(H)3	111.6418	0.958	4	111.6418	0.917	4	111.8110	4.019	10	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	N[5,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]N[5,6]C[6]H)(CH3)2(H)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6,6a]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]N[5,6]C[6]H)(CH3)2(H)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6,6a]HH)(CCCH)(H){1|Cl<1>,1|N<3>,3|C<3>}	C(CC[6]CH)(H)3	112.2993	3.234	4	112.2993	10.461	4	111.8110	4.019	10	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	N[5,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]N[5,6]C[6]H)(CH3)2(H)	C[6](N[5,6]C[5,6]C[5])(C[6]O[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]N[5,6]C[6]H)(CH3)2(H)	C[6](N[5,6]C[5,6]C[5])(C[6]O[6]HH)(CCCH)(H){1|C<4>,1|O<1>,3|C<3>}	C(CC[6]CH)(H)3	111.1730	0.395	2	111.1730	0.156	2	111.8110	4.019	10	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	N[6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](N[6]C[5,6]S)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](N[6]C[5,6]S)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	111.3445	0.156	4	111.3445	0.024	4	111.3058	1.957	6	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	N[6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](N[6]C[6,6]C)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](N[6]C[6,6]C)(C[6]C[6]HH)(CCCH)(H){1|O<1>,3|C<4>}	C(CC[6]CH)(H)3	111.2285	3.113	2	111.2285	9.693	2	111.3058	1.957	6	112.3638	3.468	114	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CHHO)(CH3)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]HH)(CCCH)(H)	C(CC[6]CH)(OH)(H)2	C(C[6]C[6,6a]C[6]H)(CHHO)(CH3)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]HH)(CCCH)(H){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	C(CC[6]CH)(OH)(H)2	112.0780	0.000	1	112.0780	0.000	1	112.0780	0.000	1	111.2187	0.884	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(OC)(H)2	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CH)(OC)(H)2	110.7890	0.813	2	110.7890	0.661	2	110.7890	0.661	2	111.2187	0.884	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[3x6]HH)(CCCH)(H)	C(CC[6]CH)(CH3)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[3x6]HH)(CCCH)(H){1|O<1>,1|O<2>,4|C<4>}	C(CC[6]CH)(CH3)(H)2	110.8000	1.165	3	110.8000	1.358	3	110.8000	1.358	3	111.4588	1.193	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-3:C[6]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CC[5]HH)(CH3)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCCH)(H)	C(C[5]C[5]2H)(CC[6]CH)(H)2	C(C[6]C[5,6]C[6]H)(CC[5]HH)(CH3)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCCH)(H){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C(C[5]C[5]2H)(CC[6]CH)(H)2	111.4315	0.083	2	111.4315	0.007	2	111.4315	0.007	2	111.4588	1.193	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]CH)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]CH)(CCCH)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(CC[6]CH)(CCHH)(H)2	113.4490	0.000	1	113.4490	0.000	1	113.4490	0.000	1	111.4588	1.193	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]CH)(CCHH)(H)2	111.0820	0.000	1	111.0820	0.000	1	110.9260	0.038	3	111.4588	1.193	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CCHO)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(CCHO)(H)2	110.8480	0.198	2	110.8480	0.039	2	110.9260	0.038	3	111.4588	1.193	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	N[6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)2(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)2(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]HH)(CCCH)(H){2|C<3>,2|H<1>}	C(CC[6]CH)(CCHH)(H)2	111.3640	0.000	1	111.3640	0.000	1	112.2785	1.673	2	111.4588	1.193	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	N[6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)2(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CH3)(H)2	C(C[6]C[6]N[6]H)(CCHH)2(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]HH)(CCCH)(H){2|C<3>,2|H<1>}	C(CC[6]CH)(CH3)(H)2	113.1930	0.000	1	113.1930	0.000	1	112.2785	1.673	2	111.4588	1.193	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:1:	4:4:4:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6,6]C[6]H)(CCCH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CO)(CCCH)(H)	C(CC[6]CH)(CCHH)(CH3)(H)	C(C[6]C[6,6]C[6]H)(CCCH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CO)(CCCH)(H){3|H<1>,4|C<4>}	C(CC[6]CH)(CCHH)(CH3)(H)	111.6400	0.000	1	111.6400	0.000	1	111.6400	0.000	1	111.6400	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]O)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HN)(CCCH)(OH)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]C[6]O)(CH3)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HN)(CCCH)(OH){1|H<1>,4|C<3>}	C(CC[6]CH)(H)3	113.3060	1.633	2	113.3060	2.668	2	113.3060	2.668	2	112.4158	0.788	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CH3)2(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCCH)(OC)	C(CC[6]CH)(H)3	C(C[6]C[6]2O)(CH3)2(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCCH)(OC){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	112.7307	0.651	3	112.7307	0.424	3	112.2180	0.409	9	112.4158	0.788	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CH3)2(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCCH)(OH)	C(CC[6]CH)(H)3	C(C[6]C[6]2O)(CH3)2(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCCH)(OH){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	111.7050	0.359	4	111.7050	0.129	4	112.2180	0.409	9	112.4158	0.788	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CH3)2(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCCH)(OO)	C(CC[6]CH)(H)3	C(C[6]C[6]2O)(CH3)2(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCCH)(OO){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	112.4750	0.262	2	112.4750	0.068	2	112.2180	0.409	9	112.4158	0.788	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:3:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCCH)(COO)	C(CC[6]CH)(H)3	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCCH)(COO){2|H<1>,3|C<4>}	C(CC[6]CH)(H)3	115.5050	0.000	1	115.5050	0.000	1	113.5587	2.853	3	113.5587	2.853	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:3:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCCH)(COO)	C(CC[6]CH)(H)3	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCCH)(COO){2|C<3>,2|H<1>}	C(CC[6]CH)(H)3	112.5855	0.153	2	112.5855	0.024	2	113.5587	2.853	3	113.5587	2.853	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:3:	4:3:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCCH)(COO)	C(CC[6]CH)(CCO)(H)2	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCCH)(COO){2|C<3>,2|H<1>}	C(CC[6]CH)(CCO)(H)2	112.8850	0.180	2	112.8850	0.032	2	112.8850	0.032	2	112.8850	0.032	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:3:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCCH)(COO)	C(CC[6]CH)(CHHI)(H)2	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCCH)(COO){2|H<1>,3|C<4>}	C(CC[6]CH)(CHHI)(H)2	111.6340	0.000	1	111.6340	0.000	1	111.6340	0.000	1	111.6340	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:4:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6a]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]C)(CH3)2(H)	C[6](C[6,6a]C[6,6,6a]C[6a])(C[6]C[6]HH)(CCCH)(CH3)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]C[6]C)(CH3)2(H)	C[6](C[6,6a]C[6,6,6a]C[6a])(C[6]C[6]HH)(CCCH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]CH)(H)3	113.0700	0.382	2	113.0700	0.146	2	113.0700	0.146	2	112.7403	0.399	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:4:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCCH)(CH3)	C(CC[6]CH)(H)3	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCCH)(CH3){2|C<3>,2|H<1>}	C(CC[6]CH)(H)3	112.0810	0.000	1	112.0810	0.000	1	112.0810	0.000	1	112.7403	0.399	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	3:4:4:4:	4:3:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-3:C[6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCCH)(CH3)	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]2C)(CCHH)(CH3)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCCH)(CH3){2|C<3>,2|H<1>}	C(CC[6]CH)(COO)(H)2	112.5760	0.000	1	112.5760	0.000	1	112.5760	0.000	1	112.5760	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	3:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[5a]-3:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[5a]HH)(CH3)(H)	C[6](C[6]C[6,6a]HO)(O[6]C[6])(CCCH)(H)	C(C[5a]C[5a]N[5a])(CC[6]CH)(H)2	C(C[6]C[6]O[6]H)(CC[5a]HH)(CH3)(H)	C[6](C[6]C[6,6a]HO)(O[6]C[6])(CCCH)(H){1|O<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC[6]CH)(H)2	110.4140	0.000	1	110.4140	0.000	1	110.4140	0.000	1	111.8250	3.982	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	3:4:1:1:	C[6]-4:S-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	N[6]-3:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(SC[6a]OO)(CN[6]HH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHS)(H)	C(N[6]C[6]2)(CC[6]HS)(H)2	C(C[6]C[6]O[6]H)(SC[6a]OO)(CN[6]HH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHS)(H){1|C<4>,4|H<1>}	C(N[6]C[6]2)(CC[6]HS)(H)2	113.2360	0.000	1	113.2360	0.000	1	113.2360	0.000	1	111.8250	3.982	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	3:4:4:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C(C[6]C[6]O[6]H)(CC[6a]CH)(CHHO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H)	C(C[6a]C[6a]2)(CC[6]CH)(CHHN)(H)	C(C[6]C[6]O[6]H)(CC[6a]CH)(CHHO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]CH)(CHHN)(H)	109.1640	0.000	1	109.1640	0.000	1	109.1640	0.000	1	109.1640	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[5]CH)(H)	C(CC[5]C[6]H)(H)3	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[5]CH)(H){1|C<3>,1|C<4>,1|O<1>}	C(CC[5]C[6]H)(H)3	110.9740	0.000	1	111.4498	0.131	5	111.4498	0.131	5	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[5]CH)(H)	C(CC[5]C[6]H)(H)3	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[5]CH)(H){1|C<3>,1|H<1>,1|O<1>}	C(CC[5]C[6]H)(H)3	111.8190	0.000	1	111.4498	0.131	5	111.4498	0.131	5	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[5]CH)(H)	C(CC[5]C[6]H)(H)3	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[5]CH)(H){1|C<4>,1|O<1>,2|H<1>}	C(CC[5]C[6]H)(H)3	111.4853	0.280	3	111.4498	0.131	5	111.4498	0.131	5	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]O[6]H)(CCHH)(CH3)(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]O[6]H)(CCHH)(CH3)(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CCCH)(H){1|C<3>,2|H<1>,3|C<4>}	C(CC[6]CH)(H)3	111.9460	0.000	1	111.9460	0.000	1	111.5620	8.538	5	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]O[6]H)(CH3)2(H)	C[6](C[5,6]C[5]C[6]N[5])(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]O[6]H)(CH3)2(H)	C[6](C[5,6]C[5]C[6]N[5])(O[6]C[6])(CCCH)(H){1|C<4>,2|C<3>,2|O<2>,5|H<1>}	C(CC[6]CH)(H)3	111.2865	3.243	2	111.4660	11.322	4	111.5620	8.538	5	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]O[6]H)(CH3)2(H)	C[6](C[5,6]C[5]C[6]N[5])(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]O[6]H)(CH3)2(H)	C[6](C[5,6]C[5]C[6]N[5])(O[6]C[6])(CCCH)(H){1|O<2>,3|C<3>,5|H<1>}	C(CC[6]CH)(H)3	111.6455	4.829	2	111.4660	11.322	4	111.5620	8.538	5	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]O[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]O[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCCH)(H){1|C<3>,2|C<4>,5|H<1>}	C(CC[6]CH)(H)3	110.3035	0.145	2	110.3035	0.021	2	110.3035	0.021	2	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[5,6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[5,6])(CCCH)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[6]CH)(H)3	110.3320	0.000	2	110.3320	0.000	2	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]CH)(H)3	109.4373	0.090	4	109.3638	0.033	5	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[6]CH)(H)3	109.0700	0.000	1	109.3638	0.033	5	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHO)(CH3)(H)	C[6](C[6]C[6]CC)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CCHO)(CH3)(H)	C[6](C[6]C[6]CC)(O[6]C[6])(CCCH)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[6]CH)(H)3	109.7840	0.000	1	109.7840	0.000	1	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHO)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CCHO)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	111.9715	0.155	2	111.9715	0.024	2	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[5]HH)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CC[5]HH)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[6]CH)(H)3	108.1770	0.000	1	108.1770	0.000	1	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[5a]HH)(CH3)(H)	C[6](C[6]C[6,6a]HO)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CC[5a]HH)(CH3)(H)	C[6](C[6]C[6,6a]HO)(O[6]C[6])(CCCH)(H){1|O<1>,2|C<3>}	C(CC[6]CH)(H)3	109.6030	0.000	1	109.6030	0.000	1	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[6]HO)(CH3)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CC[6]HO)(CH3)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	110.4270	0.000	1	110.4270	0.000	1	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]C[6,6a]HO)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]C[6,6a]HO)(O[6]C[6])(CCCH)(H){1|N<2>,2|C<3>}	C(CC[6]CH)(H)3	110.8200	0.147	2	110.4883	0.586	8	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]C[6,6a]HO)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]C[6,6a]HO)(O[6]C[6])(CCCH)(H){1|O<1>,2|C<3>}	C(CC[6]CH)(H)3	110.3777	0.870	6	110.4883	0.586	8	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]C[6]CC)(O[6]P[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]C[6]CC)(O[6]P[6])(CCCH)(H){1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C(CC[6]CH)(H)3	111.3800	0.899	2	111.6898	7.107	4	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]C[6]CC)(O[6]P[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]C[6]CC)(O[6]P[6])(CCCH)(H){1|O<2>,1|S<1>,1|S<2>,2|H<1>}	C(CC[6]CH)(H)3	111.9995	4.487	2	111.6898	7.107	4	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[6]CH)(H)3	111.9263	1.150	4	112.0760	1.097	6	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[6]CH)(H)3	112.3755	1.117	2	112.0760	1.097	6	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(CC[6]CH)(H)3	110.3470	0.542	2	110.3470	0.293	2	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]C[6]HN)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CH3)2(H)	C[6](C[6]C[6]HN)(O[6]C[6])(CCCH)(H){1|C<3>,1|O<2>,3|H<1>}	C(CC[6]CH)(H)3	111.2315	1.653	2	111.2315	2.731	2	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CHHO)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[6]CH)(H)3	111.6605	0.337	2	112.0122	0.274	4	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CHHO)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	112.3640	0.461	2	112.0122	0.274	4	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	111.3175	1.028	4	111.3175	1.058	4	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCCH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(CC[6]CH)(H)3	110.7800	0.000	1	110.7800	0.000	1	110.9044	1.908	44	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:N-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)(NH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHN)(H)	C(CC[6]HN)(H)3	C(C[6]C[6]O[6]H)(CH3)(NH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHN)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(CC[6]HN)(H)3	112.7090	0.000	1	112.7090	0.000	1	112.7090	0.000	1	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)2(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6]CH)(H)	C(CC[6]2H)(H)3	C(C[6]C[6]O[6]H)2(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6]CH)(H){1|C<3>,1|C<4>,1|O<1>}	C(CC[6]2H)(H)3	111.9140	0.750	2	112.5720	1.580	3	112.5720	1.580	3	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)2(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6]CH)(H)	C(CC[6]2H)(H)3	C(C[6]C[6]O[6]H)2(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6]CH)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[6]2H)(H)3	113.8880	0.000	1	112.5720	1.580	3	112.5720	1.580	3	111.0981	2.264	60	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[5]HH)(CHHO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(OH)(H)2	C(C[6]C[6]O[6]H)(CC[5]HH)(CHHO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H){1|C<4>,1|O<1>,2|H<1>}	C(CC[6]CH)(OH)(H)2	110.7730	0.450	2	110.7730	0.202	2	111.1415	2.185	12	111.1415	2.185	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[6a]CH)(CHHO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(OC)(H)2	C(C[6]C[6]O[6]H)(CC[6a]CH)(CHHO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(OC)(H)2	112.0710	0.000	1	112.0710	0.000	1	111.1415	2.185	12	111.1415	2.185	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(OH)(H)2	C(C[6]C[6]O[6]H)(CHHO)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[6]CH)(OH)(H)2	113.0780	0.182	2	112.3697	0.932	4	111.1415	2.185	12	111.1415	2.185	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(OH)(H)2	C(C[6]C[6]O[6]H)(CHHO)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(OH)(H)2	111.6615	0.870	2	112.3697	0.932	4	111.1415	2.185	12	111.1415	2.185	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(OC)(H)2	C(C[6]C[6]O[6]H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(OC)(H)2	110.8565	2.333	2	110.8565	5.442	2	111.1415	2.185	12	111.1415	2.185	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(OH)(H)2	C(C[6]C[6]O[6]H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(OH)(H)2	109.1505	0.153	2	109.1505	0.024	2	111.1415	2.185	12	111.1415	2.185	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(OC)(H)2	C(C[6]C[6]O[6]H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCCH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(CC[6]CH)(OC)(H)2	110.5880	0.000	1	110.5880	0.000	1	111.1415	2.185	12	111.1415	2.185	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]O[6]H)(CCHH)(CH3)(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[5,6]O[6]H)(CCHH)(CH3)(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CCCH)(H){1|C<3>,2|H<1>,3|C<4>}	C(CC[6]CH)(CCHH)(H)2	110.1230	0.000	1	110.1230	0.000	1	110.1230	0.000	1	112.0054	4.870	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[5,6])(CCCH)(H)	C(CC[6]CH)(CCCH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[5,6])(CCCH)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[6]CH)(CCCH)(H)2	108.5290	0.000	2	108.5290	0.000	2	111.6173	4.640	7	112.0054	4.870	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(CCCH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[6]CH)(CCCH)(H)2	112.0990	0.000	1	112.0990	0.000	1	111.6173	4.640	7	112.0054	4.870	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(CH3)(H)2	C(C[6]C[6]O[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]CH)(CH3)(H)2	113.0410	0.376	4	113.0410	0.141	4	111.6173	4.640	7	112.0054	4.870	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[5]HH)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C(C[5]C[5]O[5]C)(CC[6]CH)(H)2	C(C[6]C[6]O[6]H)(CC[5]HH)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]O[5]C)(CC[6]CH)(H)2	109.7420	0.000	1	109.7420	0.000	1	112.6813	6.573	3	112.0054	4.870	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[5]HH)(CHHO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H)	C(C[5]C[5]C[6]O[5])(CC[6]CH)(H)2	C(C[6]C[6]O[6]H)(CC[5]HH)(CHHO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5]C[6]O[5])(CC[6]CH)(H)2	114.1510	0.431	2	114.1510	0.186	2	112.6813	6.573	3	112.0054	4.870	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[6]-4:S-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHS)(H)	C(CC[6]HS)(CC3)(H)2	C(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHS)(H){1|C<4>,4|H<1>}	C(CC[6]HS)(CC3)(H)2	114.5770	0.000	1	114.5770	0.000	1	114.5770	0.000	1	112.0054	4.870	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:4:2:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]H)(CCHO)(CH3)(H)	C[6](C[6]C[6]CC)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(CCCH)(OH)(H)	C(C[6]C[6]O[6]H)(CCHO)(CH3)(H)	C[6](C[6]C[6]CC)(O[6]C[6])(CCCH)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[6]CH)(CCCH)(OH)(H)	113.9410	0.000	1	113.9410	0.000	1	111.2903	7.466	3	112.7848	13.910	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:4:2:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]H)(CCHO)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C(CC[6]CH)(CCCH)(OH)(H)	C(C[6]C[6]O[6]H)(CCHO)(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(CCCH)(OH)(H)	109.9650	2.096	2	109.9650	4.393	2	111.2903	7.466	3	112.7848	13.910	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:1:	4:4:2:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]H)(CC[6]HO)(CH3)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCCH)(H)	C(C[6]C[6]O[6]H)(CC[6]CH)(OH)(H)	C(C[6]C[6]O[6]H)(CC[6]HO)(CH3)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	C(C[6]C[6]O[6]H)(CC[6]CH)(OH)(H)	117.2680	0.000	1	117.2680	0.000	1	117.2680	0.000	1	112.7848	13.910	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:2:4:3:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]C)(CH3)2(H)	C[6](C[6]C[6]HH)(O[6]O[6])(CCCH)(CHO)	C(CC[6]CH)(H)3	C(C[6]C[6]O[6]C)(CH3)2(H)	C[6](C[6]C[6]HH)(O[6]O[6])(CCCH)(CHO){1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	112.3035	0.695	2	112.3035	0.483	2	112.3035	0.483	2	112.3035	0.483	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	B[3x6]-4:C[6,6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]B[3x6]H)(CH3)2(H)	C[6](B[3x6]C[6,6]2N[6,6])(C[6,6a]C[6,6a]C[6a])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]B[3x6]H)(CH3)2(H)	C[6](B[3x6]C[6,6]2N[6,6])(C[6,6a]C[6,6a]C[6a])(CCCH)(H){3|H<1>,4|C<3>,4|C<4>}	C(CC[6]CH)(H)3	113.5866	1.596	12	113.5866	2.548	12	113.4156	2.346	14	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	B[3x6]-4:C[6,6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]B[3x6]H)(CH3)2(H)	C[6](B[3x6]N[6,6a]C[6,6]2)(C[6,6a]C[6,6a]C[6a])(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6a]B[3x6]H)(CH3)2(H)	C[6](B[3x6]N[6,6a]C[6,6]2)(C[6,6a]C[6,6a]C[6a])(CCCH)(H){3|H<1>,4|C<3>,4|C<4>}	C(CC[6]CH)(H)3	112.3900	0.099	2	112.3900	0.010	2	113.4156	2.346	14	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH)(H){1|C<3>,3|H<1>}	C(CC[6]CH)(H)3	112.3550	0.000	1	112.3550	0.000	1	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CC[5]HH)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CC[5]HH)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	111.8700	0.000	1	111.8700	0.000	1	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	111.5807	0.764	4	111.7987	2.650	6	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCCH)(H){1|C<3>,1|O<2>,2|C<4>}	C(CC[6]CH)(H)3	112.2345	3.306	2	111.7987	2.650	6	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	112.3060	1.577	4	112.3060	2.487	4	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CCCH)(H){1|C<3>,1|H<1>,2|C<4>}	C(CC[6]CH)(H)3	112.1942	2.235	4	112.2742	3.361	6	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CCCH)(H){1|C<3>,1|O<1>,1|O<2>}	C(CC[6]CH)(H)3	112.4340	1.319	2	112.2742	3.361	6	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCCH)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]CH)(H)3	111.2240	1.912	2	111.2240	3.656	2	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CH)(C[6]O[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CH)(C[6]O[6]O)(CCCH)(H){1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	111.0475	0.911	2	111.0475	0.831	2	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CO)(C[6]O[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CO)(C[6]O[6]O)(CCCH)(H){1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	113.1568	1.576	4	113.1568	2.485	4	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	111.9790	1.393	2	111.9790	1.940	2	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	111.5187	1.447	8	111.5187	2.095	8	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.7752	1.511	6	112.5721	2.524	8	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	111.9630	2.294	2	112.5721	2.524	8	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]O[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]O[6]O)(CCCH)(H){1|Br<1>,1|C<4>,1|H<1>}	C(CC[6]CH)(H)3	112.2625	0.578	2	112.2625	0.334	2	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(CCCH)(H){1|C<4>,2|H<1>,3|C<3>}	C(CC[6]CH)(H)3	111.7965	1.760	2	112.9839	5.523	8	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(CCCH)(H){2|C<3>,2|C<4>,2|H<1>}	C(CC[6]CH)(H)3	113.3797	2.522	6	112.9839	5.523	8	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCCH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]CH)(H)3	113.1309	1.794	8	112.5697	2.807	12	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCCH)(H){1|C<4>,2|H<1>,3|C<3>}	C(CC[6]CH)(H)3	111.4475	0.509	4	112.5697	2.807	12	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CCCH)(H){2|C<4>,2|H<1>}	C(CC[6]CH)(H)3	115.1640	0.000	1	115.1640	0.000	1	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCCH)(H){1|C<3>,3|H<1>}	C(CC[6]CH)(H)3	112.4430	0.000	1	112.4430	0.000	1	112.3321	2.719	68	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]CH)(N[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]CH)(N[6]C[6]H)(CCCH)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]CH)(H)3	106.3510	0.000	1	106.3510	0.000	1	110.9576	2.223	18	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	110.4660	0.000	1	110.4660	0.000	1	110.9576	2.223	18	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCCH)(H){1|O<1>,1|O<2>,2|C<4>}	C(CC[6]CH)(H)3	111.6707	1.277	6	111.6707	1.630	6	110.9576	2.223	18	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]C[6]HH)(N[6]C[6]P)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]C[6]HH)(N[6]C[6]P)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	111.2745	1.624	2	111.2745	2.638	2	110.9576	2.223	18	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCCH)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]CH)(H)3	110.6372	0.246	4	110.6372	0.061	4	110.9576	2.223	18	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(CCCH)(H){1|C<4>,1|S<4>,2|H<1>}	C(CC[6]CH)(H)3	111.2695	0.993	2	111.2695	0.987	2	110.9576	2.223	18	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]N[6]HH)(N[6]C[6]S)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]N[6]H)(CH3)2(H)	C[6](C[6]N[6]HH)(N[6]C[6]S)(CCCH)(H){2|C<4>,2|H<1>}	C(CC[6]CH)(H)3	111.3790	0.409	2	111.3790	0.167	2	110.9576	2.223	18	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	P[6]-4:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]N[6]P[6]H)(CH3)2(H)	C[6](P[6]C[6a]O[6]O)(N[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]N[6]P[6]H)(CH3)2(H)	C[6](P[6]C[6a]O[6]O)(N[6]C[6]H)(CCCH)(H){1|C<4>,1|O<1>,2|C<3>}	C(CC[6]CH)(H)3	110.2930	0.035	2	110.2930	0.001	2	110.2930	0.001	2	112.1983	3.043	102	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(OC)(H)2	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CCCH)(H){2|C<4>,2|H<1>}	C(CC[6]CH)(OC)(H)2	109.5700	0.000	1	109.5700	0.000	1	109.9470	0.284	2	109.9470	0.284	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(OC)(H)2	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCCH)(H){1|C<3>,3|H<1>}	C(CC[6]CH)(OC)(H)2	110.3240	0.000	1	110.3240	0.000	1	109.9470	0.284	2	109.9470	0.284	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH)(H)	C(CC[6]CH)(CCO)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH)(H){1|C<3>,3|H<1>}	C(CC[6]CH)(CCO)(H)2	112.0580	0.000	1	112.0580	0.000	1	109.8910	3.741	3	109.8910	3.741	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:3:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)2(H)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(CCCH)(H)	C(CC[6]CH)(CCO)(H)2	C(C[6]C[6]2H)(CCHH)2(H)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(CCCH)(H){2|C<3>}	C(CC[6]CH)(CCO)(H)2	108.8075	0.663	2	108.8075	0.439	2	109.8910	3.741	3	109.8910	3.741	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCCH)(CCHH)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCCH)(CCHH)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]H)(CCCH)(H){2|H<1>,5|C<4>}	C(CC[6]CH)(CCHH)(H)2	115.7230	0.973	2	115.7230	0.947	2	115.7230	0.947	2	112.3501	7.717	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)2(H)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)2(H)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(CCCH)(H){2|C<3>}	C(CC[6]CH)(CCHH)(H)2	111.0195	0.747	2	111.0195	0.559	2	111.0195	0.559	2	112.3501	7.717	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[5]HH)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCCH)(H)	C(C[5]C[5]2H)(CC[6]CH)(H)2	C(C[6]C[6]2H)(CC[5]HH)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2H)(CC[6]CH)(H)2	111.9990	0.000	1	111.9990	0.000	1	111.9990	0.000	1	112.3501	7.717	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]CH)(N[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(CCCO)(H)2	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]CH)(N[6]C[6]H)(CCCH)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]CH)(CCCO)(H)2	112.8720	0.000	1	112.8720	0.000	1	110.4835	11.410	2	112.3501	7.717	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6]N[6]H)(CCHH)(CH3)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(CCHH)(H)2	108.0950	0.000	1	108.0950	0.000	1	110.4835	11.410	2	112.3501	7.717	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:1:	4:4:4:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6,6]C[6]H)(CCCH)(CCHH)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]H)(CCCH)(H)	C(CC[6]CH)(CH3)2(H)	C(C[6]C[6,6]C[6]H)(CCCH)(CCHH)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]H)(CCCH)(H){2|H<1>,5|C<4>}	C(CC[6]CH)(CH3)2(H)	111.1360	2.517	2	111.1360	6.337	2	111.1360	6.337	2	111.1360	6.337	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[3x6]-4:C[6]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[3x6]C[6]O)(CCHH)(CH3)(H)	C[6](C[3x6]C[3x6]2H)(C[6]C[6]O)(CCCH)(OH)	C(CC[6]CH)(H)3	C(C[6]C[3x6]C[6]O)(CCHH)(CH3)(H)	C[6](C[3x6]C[3x6]2H)(C[6]C[6]O)(CCCH)(OH){2|C<3>,2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	110.7920	0.000	1	110.7920	0.000	1	111.2700	0.231	3	111.2700	0.231	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[3x6]-4:C[6]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[3x6]C[6]O)(CH3)2(H)	C[6](C[3x6]C[3x6]2H)(C[6]C[6]O)(CCCH)(OH)	C(CC[6]CH)(H)3	C(C[6]C[3x6]C[6]O)(CH3)2(H)	C[6](C[3x6]C[3x6]2H)(C[6]C[6]O)(CCCH)(OH){2|C<3>,2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	111.5090	0.345	2	111.5090	0.119	2	111.2700	0.231	3	111.2700	0.231	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:2:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[3x6]-4:C[6]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[6]C[3x6]C[6]O)(CCHH)(CH3)(H)	C[6](C[3x6]C[3x6]2H)(C[6]C[6]O)(CCCH)(OH)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[3x6]C[6]O)(CCHH)(CH3)(H)	C[6](C[3x6]C[3x6]2H)(C[6]C[6]O)(CCCH)(OH){2|C<3>,2|C<4>,3|H<1>}	C(CC[6]CH)(CCHH)(H)2	111.2650	0.000	1	111.2650	0.000	1	111.2650	0.000	1	111.2650	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:3:4:4:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)2(H)	C[6](C[6]C[6]PdH)(C[6]C[6]H)(CCl2H)(CCCH)	C(CC[6]CH)(H)3	C(C[6]C[6]2C)(CH3)2(H)	C[6](C[6]C[6]PdH)(C[6]C[6]H)(CCl2H)(CCCH){3|C<4>}	C(CC[6]CH)(H)3	113.0220	0.826	2	113.0220	0.682	2	113.0220	0.682	2	113.0220	0.682	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[3,5]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O[6]-2:H-1:	C-4:H-1:H-1:H-1:	C(C[3,5]C[3,5]C[5,6]O[3])(C[6]C[6]O[6]H)(CH3)(H)	C[6](C[6]C[6]HH)(CC[3,5]CH)(O[6]C[6])(H)	C(CC[3,5]C[6]H)(H)3	C(C[3,5]C[3,5]C[5,6]O[3])(C[6]C[6]O[6]H)(CH3)(H)	C[6](C[6]C[6]HH)(CC[3,5]CH)(O[6]C[6])(H){1|C<3>,1|C<4>,1|O<1>}	C(CC[3,5]C[6]H)(H)3	111.3560	0.000	1	111.3560	0.000	1	111.3560	0.000	1	111.3560	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:2:4:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:O-2:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CH3)2(H)	C[6](C[6]C[6]HH)2(OC[6a])(CCCH)	C(CC[6]CH)(H)3	C(C[6]C[6]2O)(CH3)2(H)	C[6](C[6]C[6]HH)2(OC[6a])(CCCH){1|C<3>,3|H<1>}	C(CC[6]CH)(H)3	112.4145	0.368	2	112.4145	0.136	2	112.4145	0.136	2	112.4145	0.136	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	3:4:3:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C(C[6]C[6]2H)(CC[6a]CH)(CCHH)(H)	C[6](C[6]C[6]HH)2(CCCH)(H)	C(C[6a]C[6a]2)(CC[6]CH)(CNO)(H)	C(C[6]C[6]2H)(CC[6a]CH)(CCHH)(H)	C[6](C[6]C[6]HH)2(CCCH)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]CH)(CNO)(H)	111.2470	0.000	1	111.2470	0.000	1	111.2470	0.000	1	111.2470	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2O)(C[6]C[6]2H)(CH3)(H)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(CC[5]CH)(H)	C(CC[5]C[6]H)(H)3	C(C[5]C[5]2O)(C[6]C[6]2H)(CH3)(H)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(CC[5]CH)(H){2|C<3>}	C(CC[5]C[6]H)(H)3	110.2560	0.000	1	110.2560	0.000	1	110.2560	0.000	1	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:Cl-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(Cl)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CClCC)(H)	C(CC[6]ClC)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)(Cl)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CClCC)(H){1|C<4>,4|H<1>}	C(CC[6]ClC)(H)3	111.5130	0.000	1	111.5130	0.000	1	111.9570	0.744	6	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:Cl-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(Cl)	C[6](C[6]C[6]HH)2(CClCC)(H)	C(CC[6]ClC)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)(Cl)	C[6](C[6]C[6]HH)2(CClCC)(H){1|C<3>,1|H<1>,1|O<1>}	C(CC[6]ClC)(H)3	110.7570	0.000	1	110.7570	0.000	1	111.9570	0.744	6	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:Cl-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(Cl)	C[6](C[6]C[3,6]HH)(C[6]C[6]HH)(CClCC)(H)	C(CC[6]ClC)(H)3	C(C[6]C[6]2H)(CH3)2(Cl)	C[6](C[6]C[3,6]HH)(C[6]C[6]HH)(CClCC)(H){2|C<4>,3|H<1>}	C(CC[6]ClC)(H)3	112.3635	0.271	2	112.3635	0.073	2	111.9570	0.744	6	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:Cl-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(Cl)	C[6](C[6]C[6]HH)2(CClCC)(H)	C(CC[6]ClC)(H)3	C(C[6]C[6]2H)(CH3)2(Cl)	C[6](C[6]C[6]HH)2(CClCC)(H){1|C<3>,3|H<1>}	C(CC[6]ClC)(H)3	112.3725	1.155	2	112.3725	1.333	2	111.9570	0.744	6	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:F-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(F)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCCF)(H)	C(CC[6]CF)(H)3	C(C[6]C[6]2H)(CH3)2(F)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCCF)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]CF)(H)3	114.4890	2.653	2	114.4890	7.039	2	114.1795	3.266	4	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:F-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(F)	C[6](C[6]C[6]HH)2(CCCF)(H)	C(CC[6]CF)(H)3	C(C[6]C[6]2H)(CH3)2(F)	C[6](C[6]C[6]HH)2(CCCF)(H){1|C<3>,3|H<1>}	C(CC[6]CF)(H)3	113.8700	1.541	2	113.8700	2.376	2	114.1795	3.266	4	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	B[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]B[5,6]C[6]H)(CH3)2(H)	C[6](B[5,6]C[6]N[5]O[5])(C[6]N[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]B[5,6]C[6]H)(CH3)2(H)	C[6](B[5,6]C[6]N[5]O[5])(C[6]N[6]HH)(CCCH)(H){1|C<3>,1|S<4>,3|C<4>,3|H<1>}	C(CC[6]CH)(H)3	112.9525	1.502	4	112.9525	2.255	4	112.9525	2.255	4	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	B[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]B[6]C[6]H)(CH3)2(H)	C[6](B[6]C[6]N[6]H)(C[6]N[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]B[6]C[6]H)(CH3)2(H)	C[6](B[6]C[6]N[6]H)(C[6]N[6]HH)(CCCH)(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C(CC[6]CH)(H)3	112.6555	1.048	4	112.6555	1.099	4	112.6555	1.099	4	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[3,5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,5,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[3,5,6]C[3,5]C[3,6]C[5])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[3,5,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[3,5,6]C[3,5]C[3,6]C[5])(C[6]C[6]HH)(CCCH)(H){2|C<3>,2|C<4>,5|H<1>}	C(CC[6]CH)(H)3	113.1750	0.000	1	113.1750	0.000	1	113.1750	0.000	1	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CH3)2(H)	C[6](C[3,6]C[3,5,6]C[3,5]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[3,6]C[6]H)(CH3)2(H)	C[6](C[3,6]C[3,5,6]C[3,5]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|S<4>,2|C<4>,2|H<1>}	C(CC[6]CH)(H)3	111.6743	1.090	4	111.9704	0.842	14	111.8227	0.733	22	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CH3)2(H)	C[6](C[3,6]C[3,5,6]C[3,5]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[3,6]C[6]H)(CH3)2(H)	C[6](C[3,6]C[3,5,6]C[3,5]H)(C[6]C[6]HH)(CCCH)(H){3|C<4>,3|H<1>}	C(CC[6]CH)(H)3	112.0889	0.875	10	111.9704	0.842	14	111.8227	0.733	22	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CH3)2(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[5,6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[3,6]C[6]H)(CH3)2(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[5,6]HH)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	111.5641	0.718	8	111.5641	0.516	8	111.8227	0.733	22	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[3x6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3x6]C[6]H)(CH3)2(H)	C[6](C[3x6]C[5,4x6]N[3x6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[3x6]C[6]H)(CH3)2(H)	C[6](C[3x6]C[5,4x6]N[3x6]H)(C[6]C[6]HH)(CCCH)(H){2|H<1>,5|C<4>}	C(CC[6]CH)(H)3	111.7280	1.754	2	111.7280	3.075	2	111.7280	3.075	2	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[4,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[4,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[4,6]C[4,5]C[4,6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[4,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[4,6]C[4,5]C[4,6]H)(C[6]C[6]HH)(CCCH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]CH)(H)3	113.3750	0.000	1	113.3750	0.000	1	112.5113	1.087	3	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[4,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[4,6]C[6]H)(CH3)2(H)	C[6](C[4,6]C[4,5]C[4,6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[4,6]C[6]H)(CH3)2(H)	C[6](C[4,6]C[4,5]C[4,6]H)(C[6]C[6]HH)(CCCH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]CH)(H)3	112.0795	1.027	2	112.0795	1.056	2	112.5113	1.087	3	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,5,6]C[6]H)(CH3)2(H)	C[6](C[5,5,6]C[5,5]O[5,6]C[5])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,5,6]C[6]H)(CH3)2(H)	C[6](C[5,5,6]C[5,5]O[5,6]C[5])(C[6]C[6]HH)(CCCH)(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	113.0640	3.547	2	113.0640	12.580	2	113.0640	12.580	2	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6,6]C[6]H)(CH3)2(H)	C[6](C[5,6,6]C[3x6]C[5,6]C[5])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6,6]C[6]H)(CH3)2(H)	C[6](C[5,6,6]C[3x6]C[5,6]C[5])(C[6]C[6]HH)(CCCH)(H){1|O<1>,1|O<2>,4|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.3190	3.939	2	112.3190	15.512	2	112.3190	15.512	2	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[5,6]C[5,5]C[6]O[5])(C[6]C[5,6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[5,6]C[5,5]C[6]O[5])(C[6]C[5,6]HH)(CCCH)(H){1|C<3>,3|H<1>,5|C<4>}	C(CC[6]CH)(H)3	109.2170	0.000	1	109.2170	0.000	1	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,5,6]O[5]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,5,6]O[5]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(CC[6]CH)(H)3	111.4783	1.129	4	111.4783	1.274	4	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]2H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]2H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	111.5902	0.619	4	111.8802	0.824	6	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]2H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]2H)(C[6]C[6]HH)(CCCH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(CC[6]CH)(H)3	112.4600	1.401	2	111.8802	0.824	6	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6]HH)(CCCH)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C(CC[6]CH)(H)3	111.3390	0.095	2	111.3390	0.009	2	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,2|O<2>,4|H<1>}	C(CC[6]CH)(H)3	112.3233	1.565	4	112.6419	1.821	24	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	112.3712	1.587	6	112.6419	1.821	24	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.8165	1.443	8	112.6419	1.821	24	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCCH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(CC[6]CH)(H)3	112.8220	1.775	2	112.6419	1.821	24	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCCH)(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(CC[6]CH)(H)3	113.0015	1.510	2	112.6419	1.821	24	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCCH)(H){2|C<3>,2|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.8535	0.661	2	112.6419	1.821	24	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(CCCH)(H){2|C<3>,2|C<4>,4|H<1>}	C(CC[6]CH)(H)3	113.9680	0.938	2	113.9680	0.879	2	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	112.6230	1.453	4	112.6230	2.111	4	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]HH)(CCCH)(H){1|H<1>,1|O<2>,4|C<3>}	C(CC[6]CH)(H)3	112.8965	0.591	4	112.8965	0.349	4	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6a]C[5,6]N)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5,6a]C[5,6]N)(C[6]C[6]HH)(CCCH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(CC[6]CH)(H)3	112.5345	4.358	2	112.5345	18.991	2	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CCCH)(H){1|C<2>,1|N<3>,2|C<4>,6|H<1>}	C(CC[6]CH)(H)3	113.1895	2.793	8	112.8075	8.364	22	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|N<3>,2|C<4>,6|H<1>}	C(CC[6]CH)(H)3	112.8365	2.935	4	112.8075	8.364	22	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CCCH)(H){1|Ga<4>,1|N<3>,2|C<4>,6|H<1>}	C(CC[6]CH)(H)3	111.7050	2.326	2	112.8075	8.364	22	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CCCH)(H){1|N<3>,1|P<3>,2|C<4>,7|H<1>}	C(CC[6]CH)(H)3	112.3458	2.939	4	112.8075	8.364	22	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CCCH)(H){1|Ni<4>,1|N<3>,2|C<4>,6|H<1>}	C(CC[6]CH)(H)3	112.3420	3.982	2	112.8075	8.364	22	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CCCH)(H){2|C<4>,2|N<3>,7|H<1>}	C(CC[6]CH)(H)3	113.7125	6.440	2	112.8075	8.364	22	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]HH)(CCCH)(H){3|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.3598	2.177	6	112.3598	4.739	6	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]N[5,5]C[5]C[6])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]N[5,5]C[5]C[6])(C[6]C[6]HH)(CCCH)(H){1|C<4>,1|O<2>,2|C<3>,6|H<1>}	C(CC[6]CH)(H)3	112.8145	2.933	4	112.8145	8.603	4	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]N[5,5]C[6]N[5])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]N[5,5]C[6]N[5])(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.4660	2.575	4	112.4660	6.630	4	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]O[5,6]C[5]O)(C[6]C[6a]C[6]H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(H)	C[6](C[5,6]O[5,6]C[5]O)(C[6]C[6a]C[6]H)(CCCH)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(CC[6]CH)(H)3	113.7537	2.398	4	113.7537	5.748	4	112.5802	4.240	89	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[5,6,6]C[6,6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[5,6,6]C[6,6]H)(C[6]C[6]HH)(CCCH)(H){2|O<2>,3|C<4>,3|H<1>}	C(CC[6]CH)(H)3	108.6630	0.000	1	108.6630	0.000	1	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]HH)(CCCH)(H){2|O<2>,3|C<4>,3|H<1>}	C(CC[6]CH)(H)3	110.4470	3.343	3	110.4470	11.172	3	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(CC[6]CH)(H)3	114.4980	0.000	1	111.0490	11.368	5	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	C(CC[6]CH)(H)3	109.1480	0.313	2	111.0490	11.368	5	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C(CC[6]CH)(H)3	114.8440	0.000	1	111.0490	11.368	5	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H){2|O<2>,3|C<4>,3|H<1>}	C(CC[6]CH)(H)3	107.6070	0.000	1	111.0490	11.368	5	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[3x6]N[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[3x6]N[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|S<4>,2|H<1>,3|C<4>}	C(CC[6]CH)(H)3	111.9635	0.708	2	111.9635	0.501	2	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[3x6]O[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[3x6]O[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	112.7480	2.575	2	112.1187	1.699	6	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[3x6]O[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[3x6]O[6]H)(C[6]C[6]HH)(CCCH)(H){1|S<3>,2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	111.8040	0.475	4	112.1187	1.699	6	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6a]C[6]H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6a]C[6]H)(CCCH)(H){1|H<1>,2|C<4>,5|C<3>}	C(CC[6]CH)(H)3	114.7493	2.280	4	114.7493	5.199	4	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]B[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]B[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C(CC[6]CH)(H)3	112.4370	0.308	2	112.4370	0.095	2	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[3,6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[3,6]HH)(CCCH)(H){1|O<2>,3|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.2600	1.185	2	112.2600	1.404	2	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(CC[6]CH)(H)3	112.7825	2.487	2	112.5887	2.254	12	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.9345	1.613	2	112.5887	2.254	12	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(CC[6]CH)(H)3	112.4035	1.279	2	112.5887	2.254	12	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C(CC[6]CH)(H)3	112.7032	1.158	4	112.5887	2.254	12	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C(CC[6]CH)(H)3	112.0050	3.039	2	112.5887	2.254	12	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(CCCH)(H){1|H<1>,2|C<4>,5|C<3>}	C(CC[6]CH)(H)3	112.9525	2.413	2	112.9525	5.824	2	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CCCH)(H){1|C<3>,2|C<4>,5|H<1>}	C(CC[6]CH)(H)3	112.2695	3.757	2	112.2695	14.114	2	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(CCCH)(H){3|C<4>,3|H<1>}	C(CC[6]CH)(H)3	113.0450	0.763	4	113.0450	0.583	4	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6]2O[6])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6]2O[6])(C[6]C[6]HH)(CCCH)(H){4|C<4>,5|H<1>}	C(CC[6]CH)(H)3	112.6435	3.374	2	112.6435	11.381	2	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6]N[6]O[6])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6]N[6]O[6])(C[6]C[6]HH)(CCCH)(H){1|C<4>,3|C<3>,4|H<1>}	C(CC[6]CH)(H)3	112.9265	4.779	2	112.9265	22.842	2	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C(CC[6]CH)(H)3	110.5262	2.626	6	110.9780	7.727	8	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(CCCH)(H){3|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.3335	3.835	2	110.9780	7.727	8	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(H)	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]HH)(CCCH)(H){1|O<1>,3|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.6951	3.521	8	112.6951	12.400	8	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CHHO)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CHHO)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[6]CH)(H)3	113.0730	0.000	1	114.1525	2.331	2	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CHHO)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]H)(CHHO)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C(CC[6]CH)(H)3	115.2320	0.000	1	114.1525	2.331	2	112.2806	6.073	67	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[3]C[6]O)(C[6]C[5,6]HO)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[3]C[6]O)(C[6]C[5,6]HO)(CCCH)(H){1|C<3>,2|H<1>,5|C<4>}	C(CC[6]CH)(H)3	110.8995	3.736	2	110.8995	13.955	2	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]CO)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]CO)(CCCH)(H){2|H<1>,3|C<4>}	C(CC[6]CH)(H)3	114.3770	0.119	2	114.3770	0.014	2	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[5]O[6]C)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[5]O[6]C)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(CC[6]CH)(H)3	115.4140	0.000	1	115.4140	0.000	1	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	116.3630	0.000	1	116.3630	0.000	1	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6]C[3]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6]C[3]H)(C[6]C[6]HH)(CCCH)(H){4|C<4>,4|H<1>}	C(CC[6]CH)(H)3	111.0160	0.000	1	111.0160	0.000	1	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6]C[5]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6]C[5]H)(C[6]C[6]HH)(CCCH)(H){4|C<4>,4|H<1>}	C(CC[6]CH)(H)3	110.5730	0.000	1	110.5730	0.000	1	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(CCCH)(H){2|C<3>}	C(CC[6]CH)(H)3	113.4830	0.000	1	113.4830	0.000	1	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHO)(CH3)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CCHO)(CH3)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]CH)(H)3	110.4270	0.000	1	110.4270	0.000	1	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5,6]BrH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5,6]BrH)(C[6]C[6]HH)(CCCH)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]CH)(H)3	112.1222	1.126	6	112.1222	1.268	6	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(CCCH)(H){1|H<1>,1|N<2>,2|C<4>}	C(CC[6]CH)(H)3	112.7815	1.628	2	112.7815	2.652	2	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5,6]ClH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5,6]ClH)(C[6]C[6]HH)(CCCH)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]CH)(H)3	112.0080	0.355	4	112.0080	0.126	4	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|O<1>,1|O<2>}	C(CC[6]CH)(H)3	112.0585	0.894	2	111.9267	0.462	4	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCCH)(H){1|N<3>,1|O<1>,2|C<4>}	C(CC[6]CH)(H)3	111.7950	0.718	2	111.9267	0.462	4	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5,6]HI)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5,6]HI)(C[6]C[6]HH)(CCCH)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]CH)(H)3	112.1326	0.890	10	112.1326	0.791	10	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|Hf<12>,3|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.8750	1.028	4	112.6265	1.140	16	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|Rh<8>,3|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.3475	2.221	2	112.6265	1.140	16	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|Ti<12>,3|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.4797	0.994	4	112.6265	1.140	16	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|Zr<12>,3|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.7290	0.933	2	112.6265	1.140	16	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|Zr<14>,3|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.6130	1.246	4	112.6265	1.140	16	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	113.4137	2.663	4	112.8190	5.036	7	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCCH)(H){2|H<1>,3|C<4>}	C(CC[6]CH)(H)3	112.0260	1.680	3	112.8190	5.036	7	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HO)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HO)(CCCH)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]CH)(H)3	112.0980	0.542	2	112.0980	0.293	2	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6]HN)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6]HN)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]CH)(H)3	112.5182	1.741	4	112.5182	3.030	4	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(CC[6]CH)(H)3	112.8380	1.399	2	112.6175	1.173	8	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]CH)(H)3	112.8623	1.247	4	112.6175	1.173	8	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	111.9075	0.494	2	112.6175	1.173	8	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCCH)(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(CC[6]CH)(H)3	112.4840	2.596	2	112.5473	1.710	6	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCCH)(H){1|O<2>,2|C<3>,5|H<1>}	C(CC[6]CH)(H)3	112.5265	0.876	2	112.5473	1.710	6	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCCH)(H){3|C<4>,5|H<1>}	C(CC[6]CH)(H)3	112.6315	1.009	2	112.5473	1.710	6	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]AuH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]AuH)(C[6]C[6]HH)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	113.0140	0.083	2	113.0140	0.007	2	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]CH)(H)3	112.5200	1.669	4	112.5456	2.104	26	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H){1|C<4>,1|O<1>,2|H<1>}	C(CC[6]CH)(H)3	111.9050	0.581	2	112.5456	2.104	26	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.7778	1.495	18	112.5456	2.104	26	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[6]CH)(H)3	111.1475	0.487	2	112.5456	2.104	26	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.7543	2.145	15	112.7543	4.603	15	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]FeC)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]FeC)(C[6]C[6]HH)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	111.9130	2.597	8	111.9130	6.746	8	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	111.9635	2.330	2	112.6866	2.142	340	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCCH)(H){1|C<4>,2|H<1>,2|O<2>}	C(CC[6]CH)(H)3	111.5055	0.242	4	112.6866	2.142	340	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.7051	1.464	334	112.6866	2.142	340	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]HP)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]HP)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.7244	2.118	58	112.7244	4.488	58	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]NN)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]NN)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	111.9750	2.932	2	111.9750	8.595	2	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]OO)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]OO)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	113.1365	2.522	10	113.1365	6.360	10	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(CCCH)(H){1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	111.8793	0.460	6	111.8793	0.211	6	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)2(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)2(CCCH)(H){1|C<3>,3|H<1>}	C(CC[6]CH)(H)3	112.5755	0.835	2	112.7083	1.359	24	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)2(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)2(CCCH)(H){1|C<4>,1|P<4>,3|H<1>}	C(CC[6]CH)(H)3	112.8732	1.440	4	112.7083	1.359	24	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)2(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)2(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.6519	1.209	16	112.7083	1.359	24	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)2(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HH)2(CCCH)(H){1|Si<4>,1|C<4>,1|O<2>,2|H<1>}	C(CC[6]CH)(H)3	112.9625	1.443	2	112.7083	1.359	24	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HN)(C[6]P[6]CH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]HN)(C[6]P[6]CH)(CCCH)(H){1|O<1>,2|H<1>,2|O<2>}	C(CC[6]CH)(H)3	113.3630	2.638	2	113.3630	6.956	2	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]N[5]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]N[5]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	C(CC[6]CH)(H)3	111.9900	1.614	48	111.9900	2.604	48	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(CCCH)(H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(CC[6]CH)(H)3	112.2075	1.371	2	112.2075	1.880	2	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]P[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]P[6]H)(C[6]C[6]HH)(CCCH)(H){1|B<4>,1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(CC[6]CH)(H)3	112.5833	1.370	6	112.5913	1.878	12	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]P[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]P[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(CC[6]CH)(H)3	112.9345	1.541	2	112.5913	1.878	12	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]P[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]P[6]H)(C[6]C[6]HH)(CCCH)(H){1|Pd<4>,1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(CC[6]CH)(H)3	112.4315	1.690	4	112.5913	1.878	12	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]PtH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]PtH)(C[6]C[6]HH)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.2600	0.837	2	112.2600	0.701	2	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]SnH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]SnH)(C[6]C[6]HH)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.6885	1.631	8	112.6885	2.660	8	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C(CC[6]CH)(H)3	112.8305	1.309	2	112.8305	1.713	2	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<4>,2|H<1>,3|C<3>}	C(CC[6]CH)(H)3	112.2570	1.522	2	112.2570	2.316	2	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]HH)(CCCH)(H){4|C<3>}	C(CC[6]CH)(H)3	112.1600	0.320	2	111.3830	0.924	4	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]HH)(CCCH)(H){5|C<3>}	C(CC[6]CH)(H)3	110.6060	0.506	2	111.3830	0.924	4	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(H)3	111.8655	0.370	2	111.8655	0.137	2	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	110.1210	0.143	2	110.1210	0.020	2	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	113.7565	0.046	2	113.7565	0.002	2	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)2(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)2(CCCH)(H){1|C<3>,1|O<2>,2|H<1>}	C(CC[6]CH)(H)3	113.1935	2.094	2	113.2437	2.199	3	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)2(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)2(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	113.3440	0.000	1	113.2437	2.199	3	112.5840	2.491	661	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	N[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]N[5,6]C[6]H)(CH3)2(H)	C[6](N[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]N[5,6]C[6]H)(CH3)2(H)	C[6](N[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCCH)(H){3|C<4>,5|H<1>}	C(CC[6]CH)(H)3	111.5840	3.376	2	111.5840	11.396	2	111.5840	11.396	2	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	N[6,6]-4:C[6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]N[6,6]H)(CH3)2(H)	C[6](N[6,6]C[6,6]C[6]H)(C[6,6]C[6,6]2H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]N[6,6]H)(CH3)2(H)	C[6](N[6,6]C[6,6]C[6]H)(C[6,6]C[6,6]2H)(CCCH)(H){1|N<3>,4|C<4>,6|H<1>}	C(CC[6]CH)(H)3	112.5780	2.406	2	112.8992	2.753	4	112.8992	2.753	4	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	N[6,6]-4:C[6,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]N[6,6]H)(CH3)2(H)	C[6](N[6,6]C[6,6]C[6]H)(C[6,6]C[6,6]2H)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6,6]N[6,6]H)(CH3)2(H)	C[6](N[6,6]C[6,6]C[6]H)(C[6,6]C[6,6]2H)(CCCH)(H){1|N<4>,4|C<4>,6|H<1>}	C(CC[6]CH)(H)3	113.2205	1.435	2	112.8992	2.753	4	112.8992	2.753	4	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	S[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]S[6]H)(CCHH)(CH3)(H)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]S[6]H)(CCHH)(CH3)(H)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(CCCH)(H){4|C<3>}	C(CC[6]CH)(H)3	111.6380	1.265	3	111.6380	1.600	3	111.6380	1.600	3	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:N-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)(NH3)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(CC[6]HN)(H)3	C(C[6]C[6]2H)(CH3)(NH3)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	C(CC[6]HN)(H)3	113.9022	0.495	4	113.9022	0.245	4	113.9022	0.245	4	112.5448	2.914	881	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CHHO)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(OH)(H)2	C(C[6]C[6,6]C[6]H)(CHHO)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[6]CH)(OH)(H)2	110.7430	0.000	1	109.6075	2.579	2	109.6075	2.579	2	113.3592	6.970	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CHHO)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(OH)(H)2	C(C[6]C[6,6]C[6]H)(CHHO)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C(CC[6]CH)(OH)(H)2	108.4720	0.000	1	109.6075	2.579	2	109.6075	2.579	2	113.3592	6.970	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(OS)(H)2	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(OS)(H)2	114.3925	0.291	2	114.3925	0.084	2	114.1929	4.089	9	113.3592	6.970	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(OC)(H)2	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(OC)(H)2	117.0685	0.013	2	117.0685	0.000	2	114.1929	4.089	9	113.3592	6.970	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCCH)(H)	C(CC[6]CH)(OH)(H)2	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(OH)(H)2	113.7470	0.206	2	113.7470	0.043	2	114.1929	4.089	9	113.3592	6.970	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)2(CCCH)(H)	C(CC[6]CH)(OC)(H)2	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)2(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(OC)(H)2	113.8140	0.000	1	113.8140	0.000	1	114.1929	4.089	9	113.3592	6.970	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)2(CCCH)(H)	C(CC[6]CH)(OH)(H)2	C(C[6]C[6]2H)(CHHO)(CH3)(H)	C[6](C[6]C[6]HH)2(CCCH)(H){1|C<3>,1|O<2>,2|H<1>}	C(CC[6]CH)(OH)(H)2	111.7530	1.877	2	111.7530	3.522	2	114.1929	4.089	9	113.3592	6.970	11	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]C)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)2(CC[5]CH)(H)	C(CC[5]C[6]H)(CCO)(H)2	C(C[5]C[5]O[5]C)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)2(CC[5]CH)(H){1|C<4>,4|H<1>}	C(CC[5]C[6]H)(CCO)(H)2	113.2220	0.000	1	113.2220	0.000	1	111.8547	2.036	3	112.8075	1.416	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)2(CC[5]CH)(H)	C(CC[5]C[6]H)(CCO)(H)2	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)2(CC[5]CH)(H){1|C<4>,4|H<1>}	C(CC[5]C[6]H)(CCO)(H)2	111.1710	1.126	2	111.1710	1.267	2	111.8547	2.036	3	112.8075	1.416	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CCO)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCCH)(H){2|C<4>,3|H<1>}	C(CC[6]CH)(CCO)(H)2	115.2590	0.000	1	115.2590	0.000	1	113.1815	2.629	4	112.8075	1.416	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)2(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]2H)(CCHH)2(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H){1|N<3>,4|H<1>}	C(CC[6]CH)(COO)(H)2	112.9880	0.000	1	112.9880	0.000	1	113.1815	2.629	4	112.8075	1.416	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CC[6]HH)(CCHH)(H)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(CCCH)(H)	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]2H)(CC[6]HH)(CCHH)(H)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(CCCH)(H){3|C<3>}	C(CC[6]CH)(COO)(H)2	113.1770	0.000	1	113.1770	0.000	1	113.1815	2.629	4	112.8075	1.416	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]2H)(CC[6a]CH)(CCHH)(H)	C[6](C[6]C[6]HH)2(CCCH)(H)	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]2H)(CC[6a]CH)(CCHH)(H)	C[6](C[6]C[6]HH)2(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(COO)(H)2	111.3020	0.000	1	111.3020	0.000	1	113.1815	2.629	4	112.8075	1.416	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CHHN)(H)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(NHH)(H)2	C(C[6]C[6]2H)(CCHH)(CHHN)(H)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|N<3>,2|H<1>}	C(CC[6]CH)(NHH)(H)2	112.4260	0.000	1	112.4260	0.000	1	112.4260	0.000	1	112.8075	1.416	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:C-4:H-1:	S[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]S[6]H)(CCHH)(CH3)(H)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(CCCH)(H)	C(CC[6]CH)(CNO)(H)2	C(C[6]C[6]S[6]H)(CCHH)(CH3)(H)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(CCCH)(H){4|C<3>}	C(CC[6]CH)(CNO)(H)2	113.9950	0.000	1	113.9950	0.000	1	113.3410	0.322	3	112.8075	1.416	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C-4:C-4:H-1:	S[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]S[6]H)(CCHH)(CH3)(H)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(CCCH)(H)	C(CC[6]CH)(COO)(H)2	C(C[6]C[6]S[6]H)(CCHH)(CH3)(H)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(CCCH)(H){4|C<3>}	C(CC[6]CH)(COO)(H)2	113.0140	0.047	2	113.0140	0.002	2	113.3410	0.322	3	112.8075	1.416	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]N[6]C)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)2(CC[6]CH)(H)	C(CC[6]2H)(CCO)(H)2	C(C[6]C[6]N[6]C)(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)2(CC[6]CH)(H){1|C<4>,4|H<1>}	C(CC[6]2H)(CCO)(H)2	112.8790	0.320	2	112.8790	0.102	2	112.8790	0.102	2	112.8075	1.416	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C[5]-4:H-1:H-1:	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(CC[5]HH)(H)	C[6](C[6]C[6]HH)2(CC[5]CH)(H)	C(CC[5]C[6]H)(C[5]O[5]2H)(H)2	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(CC[5]HH)(H)	C[6](C[6]C[6]HH)2(CC[5]CH)(H){1|C<4>,4|H<1>}	C(CC[5]C[6]H)(C[5]O[5]2H)(H)2	112.6790	0.000	1	112.6790	0.000	1	112.6790	0.000	1	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:P-4:H-1:H-1:	C(C[5]C[5,6]C[5]Rh)(C[6]C[6]2H)(CHHP)(H)	C[6](C[6]C[6]HH)2(CC[5]CH)(H)	C(CC[5]C[6]H)(PC[6a]2Rh)(H)2	C(C[5]C[5,6]C[5]Rh)(C[6]C[6]2H)(CHHP)(H)	C[6](C[6]C[6]HH)2(CC[5]CH)(H){1|C<4>,4|H<1>}	C(CC[5]C[6]H)(PC[6a]2Rh)(H)2	113.3260	0.000	1	113.3260	0.000	1	113.3260	0.000	1	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:Cl-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(Cl)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CClCC)(H)	C(CC[6]ClC)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(Cl)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CClCC)(H){1|C<4>,4|H<1>}	C(CC[6]ClC)(CCHH)(H)2	114.7070	0.000	1	114.7070	0.000	1	112.4040	10.608	2	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:Cl-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(Cl)	C[6](C[6]C[6]HH)2(CClCC)(H)	C(CC[6]ClC)(CCl3)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(Cl)	C[6](C[6]C[6]HH)2(CClCC)(H){1|C<3>,1|H<1>,1|O<1>}	C(CC[6]ClC)(CCl3)(H)2	110.1010	0.000	1	110.1010	0.000	1	112.4040	10.608	2	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[3,5,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,5,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[3,5,6]C[3,5]C[3,6]C[5])(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[3,5,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[3,5,6]C[3,5]C[3,6]C[5])(C[6]C[6]HH)(CCCH)(H){2|C<3>,2|C<4>,5|H<1>}	C(CC[6]CH)(CCHH)(H)2	116.0700	0.000	1	116.0700	0.000	1	116.0700	0.000	1	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[4,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[4,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[4,6]C[4,5]C[4,6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[4,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[4,6]C[4,5]C[4,6]H)(C[6]C[6]HH)(CCCH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]CH)(CCHH)(H)2	110.1410	0.000	1	110.1410	0.000	1	110.1410	0.000	1	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6,6]C[6]H)(CCCH)(CCHH)(H)	C[6](C[5,6,6]C[5,6]C[6,6]O[5])(C[6]C[6,6]HH)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[5,6,6]C[6]H)(CCCH)(CCHH)(H)	C[6](C[5,6,6]C[5,6]C[6,6]O[5])(C[6]C[6,6]HH)(CCCH)(H){1|C<3>,1|O<2>,2|H<1>,5|C<4>}	C(CC[6]CH)(CCHH)(H)2	119.2550	0.000	1	119.2550	0.000	1	119.2550	0.000	1	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[5,6]C[5,5]C[6]O[5])(C[6]C[5,6]HH)(CCCH)(H)	C(CC[5,5]HH)(CC[6]CH)(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[5,6]C[5,5]C[6]O[5])(C[6]C[5,6]HH)(CCCH)(H){1|C<3>,3|H<1>,5|C<4>}	C(CC[5,5]HH)(CC[6]CH)(H)2	117.6660	0.000	1	117.6660	0.000	1	117.6660	0.000	1	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCCH)(CCHH)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]HH)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCCH)(CCHH)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]HH)(CCCH)(H){1|O<2>,2|H<1>,5|C<4>}	C(CC[6]CH)(CCHH)(H)2	118.3133	0.186	3	118.3133	0.034	3	118.6767	5.644	13	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCCH)(CCHH)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCCH)(CCHH)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CCCH)(H){3|H<1>,5|C<4>}	C(CC[6]CH)(CCHH)(H)2	117.0970	0.000	1	117.0970	0.000	1	118.6767	5.644	13	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[5,6,6]C[6,6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[5,6,6]C[6,6]H)(C[6]C[6]HH)(CCCH)(H){2|O<2>,3|C<4>,3|H<1>}	C(CC[6]CH)(CCHH)(H)2	121.5810	0.000	1	121.5810	0.000	1	118.6767	5.644	13	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]HH)(CCCH)(H){2|O<2>,3|C<4>,3|H<1>}	C(CC[6]CH)(CCHH)(H)2	120.3817	0.262	3	120.3817	0.069	3	118.6767	5.644	13	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(CC[6]CH)(CCHH)(H)2	121.2340	0.000	1	117.6068	10.437	5	118.6767	5.644	13	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	C(CC[6]CH)(CCHH)(H)2	114.7750	1.308	2	117.6068	10.437	5	118.6767	5.644	13	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C(CC[6]CH)(CCHH)(H)2	120.7190	0.000	1	117.6068	10.437	5	118.6767	5.644	13	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(CH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCH)(H){2|O<2>,3|C<4>,3|H<1>}	C(CC[6]CH)(CCHH)(H)2	116.5310	0.000	1	117.6068	10.437	5	118.6767	5.644	13	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[3]C[6]O)(C[6]C[5,6]HO)(CCCH)(H)	C(CC[3,5]HH)(CC[6]CH)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[3]C[6]O)(C[6]C[5,6]HO)(CCCH)(H){1|C<3>,2|H<1>,5|C<4>}	C(CC[3,5]HH)(CC[6]CH)(H)2	117.6945	3.178	2	117.6945	10.103	2	113.4032	9.019	10	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]CO)(CCCH)(H)	C(CC[5]HH)(CC[6]CH)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]CO)(CCCH)(H){2|H<1>,3|C<4>}	C(CC[5]HH)(CC[6]CH)(H)2	110.0275	0.463	2	110.0275	0.215	2	113.4032	9.019	10	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[5]O[6]C)(C[6]C[6]HH)(CCCH)(H)	C(CC[5]HH)(CC[6]CH)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[5]O[6]C)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(CC[5]HH)(CC[6]CH)(H)2	115.0330	0.000	1	115.0330	0.000	1	113.4032	9.019	10	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6]C[3]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6]C[3]H)(C[6]C[6]HH)(CCCH)(H){4|C<4>,4|H<1>}	C(CC[6]CH)(CCHH)(H)2	113.2060	0.000	1	113.2060	0.000	1	113.4032	9.019	10	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6]C[5]H)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6]C[5]H)(C[6]C[6]HH)(CCCH)(H){4|C<4>,4|H<1>}	C(CC[6]CH)(CCHH)(H)2	114.2070	0.000	1	114.2070	0.000	1	113.4032	9.019	10	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(CCCH)(H)	C(CC[5]HH)(CC[6]CH)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)(H)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(CCCH)(H){2|C<3>}	C(CC[5]HH)(CC[6]CH)(H)2	113.2260	0.000	1	113.2260	0.000	1	113.4032	9.019	10	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CHHN)(H)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(CHHN)(H)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|N<3>,2|H<1>}	C(CC[6]CH)(CH3)(H)2	111.8410	0.000	1	111.8410	0.000	1	113.4032	9.019	10	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)2(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6a]HH)(CC[6]CH)(H)2	C(C[6]C[6]2H)(CCHH)2(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H){1|N<3>,4|H<1>}	C(CC[6a]HH)(CC[6]CH)(H)2	111.0750	0.000	1	111.0750	0.000	1	113.4032	9.019	10	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CC[6]HH)(CCHH)(H)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(CCCH)(H)	C(C[6]C[6]2H)(CC[6]CH)(H)2	C(C[6]C[6]2H)(CC[6]HH)(CCHH)(H)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(CCCH)(H){3|C<3>}	C(C[6]C[6]2H)(CC[6]CH)(H)2	111.5820	0.000	1	111.5820	0.000	1	111.5820	0.000	1	115.6986	13.821	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]2H)(CCHO)(CH3)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CCHH)(OC)(H)	C(C[6]C[6]2H)(CCHO)(CH3)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]CH)(CCHH)(OC)(H)	115.6080	0.000	1	115.6080	0.000	1	115.6080	0.000	1	115.6080	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C-4:C[6]-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5]-4:C-4:C[6]-4:H-1:	C(C[5]C[5]2Fe)(CC[5]C[6]H)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CC[5]C[6]H)(C[6]C[6]2H)(H)	C(C[5]C[5]2Fe)(CC[5]C[6]H)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(CC[5]CH)(H){1|C<4>,4|H<1>}	C(C[5]C[5]2Fe)(CC[5]C[6]H)(C[6]C[6]2H)(H)	117.2862	0.651	4	117.2862	0.423	4	117.2862	0.423	4	114.1649	11.563	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C-4:C-4:H-1:	C[5,6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[5,6,6]C[6]H)(CCCH)(CCHH)(H)	C[6](C[5,6,6]C[5,6]C[6,6]O[5])(C[6]C[6,6]HH)(CCCH)(H)	C(CC[6]CH)(CH3)2(H)	C(C[6]C[5,6,6]C[6]H)(CCCH)(CCHH)(H)	C[6](C[5,6,6]C[5,6]C[6,6]O[5])(C[6]C[6,6]HH)(CCCH)(H){1|C<3>,1|O<2>,2|H<1>,5|C<4>}	C(CC[6]CH)(CH3)2(H)	110.6450	0.000	1	110.6450	0.000	1	110.6450	0.000	1	114.1649	11.563	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6,6]C[6]H)(CCCH)(CCHH)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]HH)(CCCH)(H)	C(CC[6]CH)(CH3)2(H)	C(C[6]C[6,6]C[6]H)(CCCH)(CCHH)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]HH)(CCCH)(H){1|O<2>,2|H<1>,5|C<4>}	C(CC[6]CH)(CH3)2(H)	110.7520	0.420	2	110.7520	0.176	2	110.6477	0.121	3	114.1649	11.563	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[6]C[6,6]C[6]H)(CCCH)(CCHH)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(CH3)2(H)	C(C[6]C[6,6]C[6]H)(CCCH)(CCHH)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CCCH)(H){3|H<1>,5|C<4>}	C(CC[6]CH)(CH3)2(H)	110.4390	0.000	1	110.4390	0.000	1	110.6477	0.121	3	114.1649	11.563	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C-4:N-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:N-4:H-1:	C(C[6]C[6]2H)(CC[6]HN)(NH3)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(C[6]C[6]2H)(CC[6]HN)(NH3)(H)	C(C[6]C[6]2H)(CC[6]HN)(NH3)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6]HN)(NH3)(H)	115.7510	0.000	1	115.7510	0.000	1	115.7510	0.000	1	114.1649	11.563	9	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:2:	3:4:3:1:	C[6]-4:C-4:P-4:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6a]-3:C-4:N-3:H-1:	C(C[6]C[6]2O)(CC[6a]HN)(PC[6a]2O)(H)	C[6](C[6]C[6]HH)2(CCHP)(OH)	C(C[6a]C[6a]2)(CC[6]HP)(NCH)(H)	C(C[6]C[6]2O)(CC[6a]HN)(PC[6a]2O)(H)	C[6](C[6]C[6]HH)2(CCHP)(OH){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]HP)(NCH)(H)	110.9980	0.000	1	110.9980	0.000	1	110.9980	0.000	1	110.9980	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:2:	3:4:4:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6a]-3:C-4:C-4:H-1:	C(C[6]C[6]2O)(CC[6a]CH)(CH3)(H)	C[6](C[6]C[6]CH)2(CCCH)(OH)	C(C[6a]C[6a]2)(CC[6]CH)(CCCO)(H)	C(C[6]C[6]2O)(CC[6a]CH)(CH3)(H)	C[6](C[6]C[6]CH)2(CCCH)(OH){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]CH)(CCCO)(H)	113.5435	0.595	2	113.5435	0.354	2	113.5435	0.354	2	113.5435	0.354	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[3,6]-4:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]O)(CH3)2(H)	C[6](C[3,6]C[3,5,6]O[3]C)(C[6]C[6]HH)(CCCH)(OH)	C(CC[6]CH)(H)3	C(C[6]C[3,6]C[6]O)(CH3)2(H)	C[6](C[3,6]C[3,5,6]O[3]C)(C[6]C[6]HH)(CCCH)(OH){2|C<4>,2|H<1>}	C(CC[6]CH)(H)3	113.7288	1.311	4	113.7288	1.719	4	113.7288	1.719	4	112.8160	1.082	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[5,6]-4:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]O)(CH3)2(H)	C[6](C[5,6]C[5,6]Se[5]H)(C[6]C[6]HH)(CCCH)(OH)	C(CC[6]CH)(H)3	C(C[6]C[5,6]C[6]O)(CH3)2(H)	C[6](C[5,6]C[5,6]Se[5]H)(C[6]C[6]HH)(CCCH)(OH){1|Se<2>,1|C<4>,1|N<3>,3|H<1>}	C(CC[6]CH)(H)3	112.4303	0.606	4	112.4303	0.367	4	112.4303	0.367	4	112.8160	1.082	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:N-2:	C-4:F-1:F-1:F-1:	C(C[6]C[6,6]C[6]N)(CHHO)(CF3)(H)	C[6](C[6,6]C[6,6]2H)(C[6]N[5,6]HH)(CCCH)(NN)	C(CC[6]CH)(F)3	C(C[6]C[6,6]C[6]N)(CHHO)(CF3)(H)	C[6](C[6,6]C[6,6]2H)(C[6]N[5,6]HH)(CCCH)(NN){3|H<1>,4|C<4>}	C(CC[6]CH)(F)3	114.7820	0.000	1	114.7820	0.000	1	114.7820	0.000	1	112.8160	1.082	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]O)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CCCH)(OH)	C(CC[6]CH)(H)3	C(C[6]C[6,6]C[6]O)(CH3)2(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CCCH)(OH){1|C<3>,2|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.8020	0.853	2	112.8020	0.727	2	112.8020	0.727	2	112.8160	1.082	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CC[6a]CH)(CH3)(H)	C[6](C[6]C[6]CH)2(CCCH)(OH)	C(CC[6]CH)(H)3	C(C[6]C[6]2O)(CC[6a]CH)(CH3)(H)	C[6](C[6]C[6]CH)2(CCCH)(OH){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	111.6230	0.823	2	111.6230	0.677	2	112.4789	0.696	12	112.8160	1.082	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CH3)2(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCCH)(OH)	C(CC[6]CH)(H)3	C(C[6]C[6]2O)(CH3)2(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCCH)(OH){1|C<3>,2|C<4>,2|H<1>}	C(CC[6]CH)(H)3	112.6923	0.903	4	112.6923	0.815	4	112.4789	0.696	12	112.8160	1.082	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCCH)(OH)	C(CC[6]CH)(H)3	C(C[6]C[6]2O)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCCH)(OH){1|C<4>,4|H<1>}	C(CC[6]CH)(H)3	112.5520	0.092	2	112.5520	0.008	2	112.4789	0.696	12	112.8160	1.082	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCCH)(OH)	C(CC[6]CH)(H)3	C(C[6]C[6]2O)(CH3)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCCH)(OH){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]CH)(H)3	112.6570	0.957	4	112.6570	0.915	4	112.4789	0.696	12	112.8160	1.082	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:2:	4:2:1:1:	C[6]-4:C-4:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:N-2:	C-4:O-2:H-1:H-1:	C(C[6]C[6,6]C[6]N)(CHHO)(CF3)(H)	C[6](C[6,6]C[6,6]2H)(C[6]N[5,6]HH)(CCCH)(NN)	C(CC[6]CH)(OC[6])(H)2	C(C[6]C[6,6]C[6]N)(CHHO)(CF3)(H)	C[6](C[6,6]C[6,6]2H)(C[6]N[5,6]HH)(CCCH)(NN){3|H<1>,4|C<4>}	C(CC[6]CH)(OC[6])(H)2	115.5490	0.000	1	115.5490	0.000	1	115.5490	0.000	1	115.5490	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)2(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCCH)(CH3)	C(CC[6]CH)(H)3	C(C[6]C[6]2C)(CH3)2(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCCH)(CH3){2|C<3>,2|H<1>}	C(CC[6]CH)(H)3	113.8745	0.011	2	113.8745	0.000	2	113.8745	0.000	2	113.8745	0.000	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:1:	5:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:H-1:	C[6]-5:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CoHH)(C[6]C[6]HH)(CCCH)(H)	C(CC[6]CH)(H)3	C(C[6]C[6]2H)(CH3)2(H)	C[6](C[6]C[6]CoHH)(C[6]C[6]HH)(CCCH)(H){1|C<4>,2|H<1>}	C(CC[6]CH)(H)3	111.2970	0.139	2	111.2970	0.019	2	111.2970	0.019	2	111.2970	0.019	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	2:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	O[6]-2:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(OH)	C[6](O[6]C[6,6])(C[6]C[6]O)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]O[6]H)(CH3)2(OH)	C[6](O[6]C[6,6])(C[6]C[6]O)(CCCO)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CO)(H)3	110.5588	1.764	4	110.5588	3.111	4	110.5588	3.111	4	110.5588	3.111	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	2:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	O[6]-2:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(OH)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]O[6]H)(CH3)2(OH)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(CCCO)(H){2|C<3>}	C(CC[6]CO)(H)3	111.0443	1.566	12	111.0443	2.453	12	111.0443	2.453	12	111.0443	2.453	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	3:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-3:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(OH)	C[6](C[6]C[6,6a]H)(O[6]C[6])(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]O[6]H)(CH3)2(OH)	C[6](C[6]C[6,6a]H)(O[6]C[6])(CCCO)(H){2|C<3>,2|H<1>}	C(CC[6]CO)(H)3	111.6470	3.362	2	111.6470	11.300	2	111.6470	11.300	2	111.6470	11.300	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	3:3:2:4:	4:1:1:1:	C[6]-4:C-4:C-4:C-2:	C[6]-3:C[6a]-3:N[6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6a]C[6]N[6])(CH3)2(CN)	C[6](C[6]C[6a]N[6])(C[6a]C[6a]2)(N[6]C[6])(CC3)	C(CC[6]CC)(H)3	C(C[6]C[6a]C[6]N[6])(CH3)2(CN)	C[6](C[6]C[6a]N[6])(C[6a]C[6a]2)(N[6]C[6])(CC3){1|Cl<1>,1|N<3>,2|H<1>,4|C<3>}	C(CC[6]CC)(H)3	110.5985	2.282	2	110.5985	5.207	2	110.5985	5.207	2	110.5985	5.207	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:N-2:	C[6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(NN)	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CCCN)(H)	C(CC[6]CN)(H)3	C(C[6]C[6]2H)(CH3)2(NN)	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CCCN)(H){1|C<4>,2|C<3>,2|S<4>}	C(CC[6]CN)(H)3	112.6065	1.934	2	112.6065	3.740	2	112.6065	3.740	2	112.5422	1.359	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:S-2:	C[6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(SC)	C[6](C[6]C[6a]C[6])(C[6]O[6]HH)(CCCS)(H)	C(CC[6]CS)(H)3	C(C[6]C[6]2H)(CH3)2(SC)	C[6](C[6]C[6a]C[6])(C[6]O[6]HH)(CCCS)(H){1|C<4>,1|S<4>,2|C<3>}	C(CC[6]CS)(H)3	112.4780	0.567	2	112.4780	0.322	2	112.4780	0.322	2	112.5422	1.359	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(OH)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[5]CO)(H)	C(CC[5]C[6]O)(H)3	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(OH)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[5]CO)(H){1|C<3>,1|C<4>,1|O<1>}	C(CC[5]C[6]O)(H)3	111.2550	0.000	1	111.2550	0.000	1	111.2550	0.000	1	111.0411	1.882	36	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CH3)(OC)	C[6](C[6]C[5,6]HH)(O[6]C[6])(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]O[6]H)(CCHH)(CH3)(OC)	C[6](C[6]C[5,6]HH)(O[6]C[6])(CCCO)(H){2|H<1>,3|C<4>}	C(CC[6]CO)(H)3	110.5130	0.000	1	110.5130	0.000	1	111.0350	1.936	35	111.0411	1.882	36	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CH3)(OH)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]O[6]H)(CCHH)(CH3)(OH)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(CC[6]CO)(H)3	110.5310	0.000	1	111.1125	0.676	2	111.0350	1.936	35	111.0411	1.882	36	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CH3)(OH)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]O[6]H)(CCHH)(CH3)(OH)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCO)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[6]CO)(H)3	111.6940	0.000	1	111.1125	0.676	2	111.0350	1.936	35	111.0411	1.882	36	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHO)(CH3)(OH)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]O[6]H)(CCHO)(CH3)(OH)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCO)(H){1|N<3>,2|C<4>,2|H<1>}	C(CC[6]CO)(H)3	111.3850	0.000	1	111.3850	0.000	1	111.0350	1.936	35	111.0411	1.882	36	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[3]HH)(CH3)(OC)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]O[6]H)(CC[3]HH)(CH3)(OC)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCO)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]CO)(H)3	109.2930	0.000	1	109.2930	0.000	1	111.0350	1.936	35	111.0411	1.882	36	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(OH)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]O[6]H)(CH3)2(OH)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CCCO)(H){2|C<3>,2|H<1>}	C(CC[6]CO)(H)3	112.4570	2.435	2	112.4570	5.931	2	111.0350	1.936	35	111.0411	1.882	36	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(OH)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]O[6]H)(CH3)2(OH)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCCO)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CO)(H)3	111.6953	1.157	4	110.8266	1.919	22	111.0350	1.936	35	111.0411	1.882	36	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(OH)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]O[6]H)(CH3)2(OH)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCCO)(H){2|C<4>,3|H<1>}	C(CC[6]CO)(H)3	110.6894	1.549	14	110.8266	1.919	22	111.0350	1.936	35	111.0411	1.882	36	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(OH)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]O[6]H)(CH3)2(OH)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCCO)(H){2|H<1>,3|C<4>}	C(CC[6]CO)(H)3	110.4380	0.638	4	110.8266	1.919	22	111.0350	1.936	35	111.0411	1.882	36	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(OH)	C[6](C[6]C[6]HO)(O[6]C[6])(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]O[6]H)(CH3)2(OH)	C[6](C[6]C[6]HO)(O[6]C[6])(CCCO)(H){1|C<4>,4|H<1>}	C(CC[6]CO)(H)3	111.3015	1.146	4	111.3015	1.313	4	111.0350	1.936	35	111.0411	1.882	36	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(OO)	C[6](C[6]C[6]HH)(O[6]O[6])(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]O[6]H)(CH3)2(OO)	C[6](C[6]C[6]HH)(O[6]O[6])(CCCO)(H){3|C<4>}	C(CC[6]CO)(H)3	112.2525	1.809	2	112.2525	3.274	2	111.0350	1.936	35	111.0411	1.882	36	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:N-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CCHO)(NN)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCN)(H)	C(CC[6]CN)(CF3)(H)2	C(C[6]C[6]O[6]H)(CCHH)(CCHO)(NN)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCN)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[6]CN)(CF3)(H)2	111.2430	0.000	1	111.2430	0.000	1	111.2430	0.000	1	112.5120	3.106	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CH3)(OC)	C[6](C[6]C[5,6]HH)(O[6]C[6])(CCCO)(H)	C(CC[6]CO)(CCHH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(CH3)(OC)	C[6](C[6]C[5,6]HH)(O[6]C[6])(CCCO)(H){2|H<1>,3|C<4>}	C(CC[6]CO)(CCHH)(H)2	113.8050	0.000	1	113.8050	0.000	1	112.1483	2.424	3	112.5120	3.106	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CH3)(OH)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCO)(H)	C(CC[6]CO)(CCHH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(CH3)(OH)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(CC[6]CO)(CCHH)(H)2	110.7150	0.000	1	111.3200	0.732	2	112.1483	2.424	3	112.5120	3.106	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CH3)(OH)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCO)(H)	C(CC[6]CO)(CCHH)(H)2	C(C[6]C[6]O[6]H)(CCHH)(CH3)(OH)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCO)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[6]CO)(CCHH)(H)2	111.9250	0.000	1	111.3200	0.732	2	112.1483	2.424	3	112.5120	3.106	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C(C[6]C[6]O[6]H)(CC[3]HH)(CH3)(OC)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCO)(H)	C(C[3]C[3]O[3]H)(CC[6]CO)(H)2	C(C[6]C[6]O[6]H)(CC[3]HH)(CH3)(OC)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[3]C[3]O[3]H)(CC[6]CO)(H)2	114.8720	0.000	1	114.8720	0.000	1	114.8720	0.000	1	112.5120	3.106	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:4:2:1:	C[6]-4:C-4:C-4:N-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]H)(CCHH)(CCHO)(NN)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCN)(H)	C(CC[6]CN)(CCHH)(OC)(H)	C(C[6]C[6]O[6]H)(CCHH)(CCHO)(NN)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCN)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[6]CN)(CCHH)(OC)(H)	112.3470	0.000	1	112.3470	0.000	1	112.3470	0.000	1	110.2755	8.582	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:1:	4:4:2:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]H)(CCHO)(CH3)(OH)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCO)(H)	C(CC[6]CO)(CCHH)(OC)(H)	C(C[6]C[6]O[6]H)(CCHO)(CH3)(OH)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCO)(H){1|N<3>,2|C<4>,2|H<1>}	C(CC[6]CO)(CCHH)(OC)(H)	108.2040	0.000	1	108.2040	0.000	1	108.2040	0.000	1	110.2755	8.582	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:2:4:2:	4:1:1:1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:O[6]-2:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(C[6]C[6]O[6]O)(CH3)(OH)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]CO)(OH)	C(CC[6]2O)(H)3	C(C[6]C[5,6]C[6]H)(C[6]C[6]O[6]O)(CH3)(OH)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]CO)(OH){1|O<1>,3|C<4>}	C(CC[6]2O)(H)3	110.6810	0.000	1	110.6810	0.000	1	110.6810	0.000	1	110.6810	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:O-2:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2Fe)(C[6]C[6]2H)(CH3)(OH)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[5]CO)(H)	C(CC[5]C[6]O)(H)3	C(C[5]C[5]2Fe)(C[6]C[6]2H)(CH3)(OH)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[5]CO)(H){1|C<4>,3|H<1>}	C(CC[5]C[6]O)(H)3	112.9110	0.000	1	112.9110	0.000	1	112.9110	0.000	1	111.7169	3.962	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:O-2:	C[6]-4:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6]H)(CH3)(OH)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CC[5]CO)(H)	C(CC[5]C[6]O)(H)3	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6]H)(CH3)(OH)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CC[5]CO)(H){1|C<4>,4|H<1>}	C(CC[5]C[6]O)(H)3	113.5850	0.000	1	113.5850	0.000	1	112.3140	3.231	2	111.7169	3.962	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:O-2:	C[6]-4:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6]H)(CH3)(OH)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CC[5]CO)(H)	C(CC[5]C[6]O)(H)3	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6]H)(CH3)(OH)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CC[5]CO)(H){1|C<4>,4|H<1>}	C(CC[5]C[6]O)(H)3	111.0430	0.000	1	111.0430	0.000	1	112.3140	3.231	2	111.7169	3.962	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-2:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(CN)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)2(CN)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(CC3)(H){1|C<3>,3|H<1>}	C(CC[6]CC)(H)3	110.6130	0.744	4	110.6130	0.553	4	110.6130	0.553	4	111.7169	3.962	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[5,6,6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6,6]C[6]H)(CH3)2(OC)	C[6](C[5,6,6]C[5,6,6]C[5]C[6])(C[6]C[6,6]H)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[5,6,6]C[6]H)(CH3)2(OC)	C[6](C[5,6,6]C[5,6,6]C[5]C[6])(C[6]C[6,6]H)(CCCO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C(CC[6]CO)(H)3	111.7027	2.942	6	111.7027	8.654	6	111.7027	8.654	6	111.7169	3.962	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[5,6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(OC)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(OC)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(CCCO)(H){1|H<1>,1|O<2>,5|C<4>}	C(CC[6]CO)(H)3	111.7320	1.859	4	111.7320	3.454	4	111.7320	3.454	4	111.7169	3.962	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[6,6a]HH)(C[6]C[6a]C[6])(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[6,6a]HH)(C[6]C[6a]C[6])(CCCO)(H){1|H<1>,4|C<3>}	C(CC[6]CO)(H)3	112.7430	1.915	2	112.7430	3.667	2	112.7430	3.667	2	111.7169	3.962	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:3:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CH3)2(OH)	C[6](C[6]C[6]HH)(C[6]O[6]O)(CCCO)(OH)	C(CC[6]CO)(H)3	C(C[6]C[6]2O)(CH3)2(OH)	C[6](C[6]C[6]HH)(C[6]O[6]O)(CCCO)(OH){1|H<1>,2|C<4>}	C(CC[6]CO)(H)3	111.6110	0.827	2	111.6110	0.684	2	111.6110	0.684	2	111.6110	0.684	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[3]-4:C[6]-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]2H)(C[6]C[6]2H)(CH3)(OH)	C[6](C[6]C[6]HH)2(CC[3]CO)(H)	C(CC[3]C[6]O)(H)3	C(C[3]C[3]2H)(C[6]C[6]2H)(CH3)(OH)	C[6](C[6]C[6]HH)2(CC[3]CO)(H){1|C<3>,3|H<1>}	C(CC[3]C[6]O)(H)3	113.3860	0.061	3	113.3860	0.004	3	113.3860	0.004	3	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:O-2:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H)	C(CC[5]C[6]O)(H)3	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(CC[5]C[6]O)(H)3	105.3680	0.103	2	106.0823	0.670	7	106.0823	0.670	7	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:O-2:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H)	C(CC[5]C[6]O)(H)3	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C(CC[5]C[6]O)(H)3	105.6450	0.222	2	106.0823	0.670	7	106.0823	0.670	7	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:O-2:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H)	C(CC[5]C[6]O)(H)3	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H){1|O<2>,2|C<4>,5|H<1>}	C(CC[5]C[6]O)(H)3	106.8500	0.628	3	106.0823	0.670	7	106.0823	0.670	7	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:N-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(NC)	C[6](C[6]C[6]HH)2(CCCN)(H)	C(CC[6]CN)(H)3	C(C[6]C[6]2H)(CH3)2(NC)	C[6](C[6]C[6]HH)2(CCCN)(H){1|C<3>,1|N<3>,2|H<1>}	C(CC[6]CN)(H)3	110.2185	2.391	2	110.2185	5.716	2	110.2185	5.716	2	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(OO)	C[6](C[5,6]C[6,6]C[5]2)(C[6]C[6]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(OO)	C[6](C[5,6]C[6,6]C[5]2)(C[6]C[6]HH)(CCCO)(H){2|O<2>,4|C<4>,5|H<1>}	C(CC[6]CO)(H)3	111.9035	6.092	2	111.9035	37.109	2	111.9035	37.109	2	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(OC)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(OC)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(CCCO)(H){1|C<4>,2|C<3>,4|H<1>}	C(CC[6]CO)(H)3	112.7560	2.636	2	112.7560	6.949	2	112.5422	5.915	4	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)2(OH)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6,6]C[6]H)(CH3)2(OH)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(CCCO)(H){1|C<4>,2|C<3>,4|H<1>}	C(CC[6]CO)(H)3	112.3285	3.258	2	112.3285	10.612	2	112.5422	5.915	4	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(OC)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CH3)2(OC)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCCO)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CO)(H)3	111.7160	2.896	2	113.1516	11.271	14	112.3876	5.002	46	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(OC)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CH3)2(OC)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCCO)(H){1|H<1>,1|N<2>,2|C<4>}	C(CC[6]CO)(H)3	112.5865	3.651	2	113.1516	11.271	14	112.3876	5.002	46	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(OC)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CH3)2(OC)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCCO)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]CO)(H)3	112.9387	4.076	4	113.1516	11.271	14	112.3876	5.002	46	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(OC)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CH3)2(OC)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCCO)(H){2|C<4>,3|H<1>}	C(CC[6]CO)(H)3	113.9605	3.636	6	113.1516	11.271	14	112.3876	5.002	46	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(OC)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CH3)2(OC)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCCO)(H){2|C<4>,3|H<1>}	C(CC[6]CO)(H)3	111.9175	2.901	2	111.9175	8.417	2	112.3876	5.002	46	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(OC)	C[6](C[6]C[6]HH)2(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CH3)2(OC)	C[6](C[6]C[6]HH)2(CCCO)(H){1|C<4>,4|H<1>}	C(CC[6]CO)(H)3	111.8275	0.036	2	111.8275	0.001	2	112.3876	5.002	46	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[5,6]HO)(C[6]C[6]HO)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[5,6]HO)(C[6]C[6]HO)(CCCO)(H){1|C<3>,2|C<4>,2|H<1>}	C(CC[6]CO)(H)3	112.8805	2.101	2	112.8805	4.413	2	112.3876	5.002	46	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(CCCO)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(CC[6]CO)(H)3	113.8825	1.117	2	113.8825	1.247	2	112.3876	5.002	46	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(CCCO)(H){1|C<3>,4|C<4>}	C(CC[6]CO)(H)3	112.5600	0.337	2	112.5600	0.113	2	112.3876	5.002	46	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCCO)(H){2|C<4>,3|H<1>}	C(CC[6]CO)(H)3	111.1176	1.100	8	111.1176	1.209	8	112.3876	5.002	46	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCCO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(CC[6]CO)(H)3	111.5270	0.028	2	111.5270	0.001	2	112.3876	5.002	46	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HO)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HO)(CCCO)(H){2|C<3>,2|H<1>}	C(CC[6]CO)(H)3	110.8755	0.452	2	110.8755	0.204	2	112.3876	5.002	46	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCO)(H){1|C<3>,3|H<1>}	C(CC[6]CO)(H)3	113.5270	2.432	2	113.5270	5.917	2	112.3876	5.002	46	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[6]HH)2(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[6]HH)2(CCCO)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]CO)(H)3	111.8890	1.677	2	111.8890	2.813	2	112.3876	5.002	46	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCCO)(H){1|C<4>,1|S<4>,2|H<1>}	C(CC[6]CO)(H)3	111.5015	1.477	2	111.5015	2.182	2	112.3876	5.002	46	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CH3)2(OH)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(CCCO)(H){1|H<1>,1|O<2>,4|C<3>}	C(CC[6]CO)(H)3	113.1530	1.840	2	113.1530	3.385	2	112.3876	5.002	46	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(OH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CHHO)(CH3)(OH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCCO)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CO)(H)3	111.8520	0.000	1	111.8520	0.000	1	112.3876	5.002	46	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(OH)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCCO)(H)	C(CC[6]CO)(H)3	C(C[6]C[6]2H)(CHHO)(CH3)(OH)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCCO)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CO)(H)3	113.8300	0.000	1	113.8300	0.000	1	112.3876	5.002	46	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H)	C(CC[5]C[6]O)(H)3	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H){1|O<2>,2|C<4>,5|H<1>}	C(CC[5]C[6]O)(H)3	106.1710	0.000	1	111.6738	9.010	10	111.6738	9.010	10	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H)	C(CC[5]C[6]O)(H)3	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H){2|C<4>,2|O<2>,4|H<1>}	C(CC[5]C[6]O)(H)3	110.2990	0.834	5	111.6738	9.010	10	111.6738	9.010	10	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H)	C(CC[5]C[6]O)(H)3	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]CO)(H){2|C<4>,6|H<1>}	C(CC[5]C[6]O)(H)3	114.7680	0.308	4	111.6738	9.010	10	111.6738	9.010	10	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C[6]-4:C-4:O-2:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(C[6]C[6]O[6]O)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2H)(CC[6]CO)(H)	C(CC[6]2O)(H)3	C(C[6]C[5,6]C[6]H)(C[6]C[6]O[6]O)(CH3)(OH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2H)(CC[6]CO)(H){1|C<3>,2|O<2>,3|H<1>,5|C<4>}	C(CC[6]2O)(H)3	113.6560	0.000	1	113.6560	0.000	1	113.6560	0.000	1	111.6983	8.556	75	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(OH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCCO)(H)	C(CC[6]CO)(OH)(H)2	C(C[6]C[6]2H)(CHHO)(CH3)(OH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCCO)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CO)(OH)(H)2	111.0020	0.000	1	111.0020	0.000	1	112.1230	2.513	2	112.1230	2.513	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]2H)(CHHO)(CH3)(OH)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCCO)(H)	C(CC[6]CO)(OH)(H)2	C(C[6]C[6]2H)(CHHO)(CH3)(OH)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCCO)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CO)(OH)(H)2	113.2440	0.000	1	113.2440	0.000	1	112.1230	2.513	2	112.1230	2.513	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:2:	3:4:4:1:	C[6]-4:C-4:C-4:C-2:	C[6]-4:C[6]-4:C-4:O-2:	C[6a]-3:C-4:C-4:H-1:	C(C[6]C[6]2O)(CC[6a]CH)(CH3)(CN)	C[6](C[6]C[6]HH)2(CC3)(OH)	C(C[6a]C[6a]2)(CC[6]CC)(CH3)(H)	C(C[6]C[6]2O)(CC[6a]CH)(CH3)(CN)	C[6](C[6]C[6]HH)2(CC3)(OH){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]CC)(CH3)(H)	111.5320	0.000	1	111.5320	0.000	1	111.5320	0.000	1	111.5320	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:C-2:	C[6]-4:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CC[6a]CH)(CH3)(CN)	C[6](C[6]C[6]HH)2(CC3)(OH)	C(CC[6]CC)(H)3	C(C[6]C[6]2O)(CC[6a]CH)(CH3)(CN)	C[6](C[6]C[6]HH)2(CC3)(OH){1|C<4>,4|H<1>}	C(CC[6]CC)(H)3	113.9400	0.000	1	113.9400	0.000	1	113.9400	0.000	1	112.5346	3.303	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6,6]-4:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]O)(CH3)2(OH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCO)(OH)	C(CC[6]CO)(H)3	C(C[6]C[6,6]C[6]O)(CH3)2(OH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCCO)(OH){1|C<3>,3|C<4>,4|H<1>}	C(CC[6]CO)(H)3	112.3285	0.415	2	112.3285	0.172	2	112.3285	0.172	2	112.5346	3.303	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:2:	4:4:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:O-2:	C[6]-4:C[6]-4:C-4:C-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)2(OH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCO)(CN)	C(CC[6]CO)(H)3	C(C[6]C[6]2C)(CH3)2(OH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCO)(CN){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]CO)(H)3	112.0380	3.239	2	112.0380	10.488	2	112.0380	10.488	2	112.5346	3.303	5	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:3:	2:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-3:	O[6]-2:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)2(COO)	C[6](O[6]C[6,6a])(C[6]C[6]C)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]O[6]H)(CH3)2(COO)	C[6](O[6]C[6,6a])(C[6]C[6]C)(CC3)(H){1|O<1>,2|C<3>}	C(CC[6]CC)(H)3	111.0175	3.186	2	111.0175	10.148	2	111.0175	10.148	2	111.0175	10.148	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:3:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-3:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(COO)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)2(COO)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC3)(H){1|C<4>,1|W<7>,2|H<1>}	C(CC[6]CC)(H)3	110.5285	1.319	2	110.5285	1.739	2	110.7963	1.085	3	111.3749	1.342	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:3:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-3:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(COO)	C[6](C[6]N[6]CH)(C[6]C[6]W)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)2(COO)	C[6](C[6]N[6]CH)(C[6]C[6]W)(CC3)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[6]CC)(H)3	111.3320	0.000	1	111.3320	0.000	1	110.7963	1.085	3	111.3749	1.342	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:3:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:N-3:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(NCH)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCCN)(H)	C(CC[6]CN)(H)3	C(C[6]C[6]2H)(CH3)2(NCH)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCCN)(H){1|C<4>,4|H<1>}	C(CC[6]CN)(H)3	111.8088	1.172	4	111.8088	1.374	4	111.8088	1.374	4	111.3749	1.342	7	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-3:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)2(COO)	C[6](C[5,6]C[5,6,6]C[5]C)(C[6]C[6]HH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[5,6]C[6]H)(CH3)2(COO)	C[6](C[5,6]C[5,6,6]C[5]C)(C[6]C[6]HH)(CC3)(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(CC[6]CC)(H)3	111.3845	5.088	2	111.3845	25.884	2	111.3845	25.884	2	111.2155	3.296	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(CCC)	C[6](C[6]C[6]HH)2(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)2(CCC)	C[6](C[6]C[6]HH)2(CC3)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[6]CC)(H)3	108.7785	0.459	2	108.7785	0.211	2	110.9757	2.335	12	111.2155	3.296	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(COO)	C[6](C[6]C[6,6a]HH)(C[6]C[6]MoH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)2(COO)	C[6](C[6]C[6,6a]HH)(C[6]C[6]MoH)(CC3)(H){1|H<1>,2|C<3>}	C(CC[6]CC)(H)3	112.1610	1.148	2	112.1610	1.319	2	110.9757	2.335	12	111.2155	3.296	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(COO)	C[6](C[6]C[6]HH)(C[6]C[6]HW)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)2(COO)	C[6](C[6]C[6]HH)(C[6]C[6]HW)(CC3)(H){1|C<3>,2|H<1>}	C(CC[6]CC)(H)3	111.5425	2.466	2	111.6472	2.196	4	110.9757	2.335	12	111.2155	3.296	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(COO)	C[6](C[6]C[6]HH)(C[6]C[6]HW)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)2(COO)	C[6](C[6]C[6]HH)(C[6]C[6]HW)(CC3)(H){1|C<4>,3|H<1>}	C(CC[6]CC)(H)3	111.7520	0.682	2	111.6472	2.196	4	110.9757	2.335	12	111.2155	3.296	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(COO)	C[6](C[6]C[6]HH)2(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)2(COO)	C[6](C[6]C[6]HH)2(CC3)(H){1|W<7>,2|C<4>,2|H<1>}	C(CC[6]CC)(H)3	110.2870	1.437	2	110.2870	2.065	2	110.9757	2.335	12	111.2155	3.296	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(COO)	C[6](C[6]C[6]HW)(C[6]N[6]CH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)2(COO)	C[6](C[6]C[6]HW)(C[6]N[6]CH)(CC3)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[6]CC)(H)3	111.3330	0.173	2	111.3330	0.030	2	110.9757	2.335	12	111.2155	3.296	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:N-3:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(NCH)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCCN)(H)	C(CC[6]CN)(H)3	C(C[6]C[6]2H)(CH3)2(NCH)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCCN)(H){1|C<4>,4|H<1>}	C(CC[6]CN)(H)3	110.5220	0.699	2	110.5220	0.488	2	111.7234	1.430	5	111.2155	3.296	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:N-3:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2(NCH)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CCCN)(H)	C(CC[6]CN)(H)3	C(C[6]C[6]2H)(CH3)2(NCH)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CCCN)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[6]CN)(H)3	112.6990	0.488	2	112.6990	0.238	2	111.7234	1.430	5	111.2155	3.296	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:N-3:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CHHS)(CH3)(NHS)	C[6](C[6]C[6]HH)2(CCCN)(H)	C(CC[6]CN)(H)3	C(C[6]C[6]2H)(CHHS)(CH3)(NHS)	C[6](C[6]C[6]HH)2(CCCN)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[6]CN)(H)3	112.1750	0.000	1	112.1750	0.000	1	111.7234	1.430	5	111.2155	3.296	19	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:3:	4:4:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:N-3:	C[6]-4:C[6]-4:C-4:H-1:	C-4:S-2:H-1:H-1:	C(C[6]C[6]2H)(CHHS)(CH3)(NHS)	C[6](C[6]C[6]HH)2(CCCN)(H)	C(CC[6]CN)(SC[6])(H)2	C(C[6]C[6]2H)(CHHS)(CH3)(NHS)	C[6](C[6]C[6]HH)2(CCCN)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[6]CN)(SC[6])(H)2	111.3050	0.000	1	111.3050	0.000	1	111.3050	0.000	1	111.3050	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	2:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	O[6]-2:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]O[6]2H)(CH3)3	C[6](O[6]C[6])2(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]O[6]2H)(CH3)3	C[6](O[6]C[6])2(CC3)(H){1|C<3>,1|N<2>,2|H<1>}	C(CC[6]CC)(H)3	109.0977	1.693	3	109.1216	1.148	18	109.1216	1.148	18	109.1216	1.148	18	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	2:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	O[6]-2:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]O[6]2H)(CH3)3	C[6](O[6]C[6])2(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]O[6]2H)(CH3)3	C[6](O[6]C[6])2(CC3)(H){1|C<4>,4|H<1>}	C(CC[6]CC)(H)3	109.1263	0.992	15	109.1216	1.148	18	109.1216	1.148	18	109.1216	1.148	18	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	2:2:4:3:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	O[6]-2:O[6]-2:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[6]O[6]2C)(CH3)3	C[6](O[6]C[6])2(CC3)(CCC)	C(CC[6]CC)(H)3	C(C[6]O[6]2C)(CH3)3	C[6](O[6]C[6])2(CC3)(CCC){1|C<3>,1|C<4>,1|O<1>}	C(CC[6]CC)(H)3	109.5330	1.015	3	109.5330	1.031	3	109.5330	1.031	3	109.5330	1.031	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	2:2:4:4:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	S[6]-2:S[6]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]S[6]2C)(CCHO)(CH3)2	C[6](S[6]C[6])2(CC[6]HH)(CC3)	C(CC[6]CC)(H)3	C(C[6]S[6]2C)(CCHO)(CH3)2	C[6](S[6]C[6])2(CC[6]HH)(CC3){1|C<4>,4|H<1>}	C(CC[6]CC)(H)3	109.6570	1.820	4	109.6570	3.313	4	109.6570	3.313	4	109.6570	3.313	4	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	2:2:4:4:	4:4:2:1:	C[6]-4:C-4:C-4:C-4:	S[6]-2:S[6]-2:C-4:C-4:	C-4:C-4:O-2:H-1:	C(C[6]S[6]2C)(CCHO)(CH3)2	C[6](S[6]C[6])2(CC[6]HH)(CC3)	C(CC[6]CC)(CCHH)(OSi)(H)	C(C[6]S[6]2C)(CCHO)(CH3)2	C[6](S[6]C[6])2(CC[6]HH)(CC3){1|C<4>,4|H<1>}	C(CC[6]CC)(CCHH)(OSi)(H)	113.0585	0.507	2	113.0585	0.257	2	113.0585	0.257	2	113.0585	0.257	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	2:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	O[6]-2:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)3	C[6](O[6]C[6,6a])(C[6]N[6]O)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]O[6]H)(CH3)3	C[6](O[6]C[6,6a])(C[6]N[6]O)(CC3)(H){1|C<4>,2|C<3>}	C(CC[6]CC)(H)3	109.7443	1.758	6	109.7443	3.092	6	109.7443	3.092	6	109.7443	3.092	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	2:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	O[6]-2:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)3	C[6](O[6]C[6,6a])(C[6]C[6]CH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]O[6]H)(CH3)3	C[6](O[6]C[6,6a])(C[6]C[6]CH)(CC3)(H){1|O<1>,2|C<3>}	C(CC[6]CC)(H)3	110.1980	4.047	3	110.1980	16.374	3	109.9403	5.255	18	109.9403	5.255	18	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	2:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	O[6]-2:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)3	C[6](O[6]In[3x6])(C[6]P[6]HH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]O[6]H)(CH3)3	C[6](O[6]In[3x6])(C[6]P[6]HH)(CC3)(H){2|C<4>,5|O<2>}	C(CC[6]CC)(H)3	110.0633	2.200	9	110.0633	4.839	9	109.9403	5.255	18	109.9403	5.255	18	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	2:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	O[6]-2:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)3	C[6](O[6]In[6,6])(C[6]P[6]HH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]O[6]H)(CH3)3	C[6](O[6]In[6,6])(C[6]P[6]HH)(CC3)(H){2|C<4>,4|O<2>}	C(CC[6]CC)(H)3	109.6270	1.841	6	109.6270	3.389	6	109.9403	5.255	18	109.9403	5.255	18	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6,6a]-3:S[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]S[6]H)(CH3)3	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6,6a]S[6]H)(CH3)3	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(CC3)(H){1|C<4>,1|H<1>,3|C<3>}	C(CC[6]CC)(H)3	110.1873	2.551	3	110.1873	6.507	3	110.1873	6.507	3	109.7811	3.198	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-3:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)3	C[6](C[6]N[6]O)(O[6]C[6])(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]O[6]H)(CH3)3	C[6](C[6]N[6]O)(O[6]C[6])(CC3)(H){1|C<4>,1|O<1>}	C(CC[6]CC)(H)3	109.5640	0.765	3	109.5640	0.585	3	109.5251	1.147	7	109.7811	3.198	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-3:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(CH3)2	C[6](C[6]O[6]O)(O[6]C[6])(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]O[6]H)(CHHO)(CH3)2	C[6](C[6]O[6]O)(O[6]C[6])(CC3)(H){1|C<4>,1|O<1>}	C(CC[6]CC)(H)3	109.4960	1.379	4	109.4960	1.900	4	109.5251	1.147	7	109.7811	3.198	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	N[6]-3:N[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]N[6]2H)(CH3)3	C[6](N[6]C[6]C)(N[6]C[6])(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]N[6]2H)(CH3)3	C[6](N[6]C[6]C)(N[6]C[6])(CC3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(CC[6]CC)(H)3	109.9720	2.951	3	109.9720	8.707	3	109.9720	8.707	3	109.7811	3.198	13	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:2:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-3:O[6]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[6]O[6]H)(CHHO)(CH3)2	C[6](C[6]O[6]O)(O[6]C[6])(CC3)(H)	C(CC[6]CC)(OC)(H)2	C(C[6]C[6]O[6]H)(CHHO)(CH3)2	C[6](C[6]O[6]O)(O[6]C[6])(CC3)(H){1|C<4>,1|O<1>}	C(CC[6]CC)(OC)(H)2	110.7845	0.723	2	110.7845	0.523	2	110.7845	0.523	2	110.7845	0.523	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:2:4:4:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-3:O[6]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]C)(CH3)3	C[6](C[6]N[6]O)(O[6]C[6])(CC3)(CH3)	C(CC[6]CC)(H)3	C(C[6]C[6]O[6]C)(CH3)3	C[6](C[6]N[6]O)(O[6]C[6])(CC3)(CH3){1|C<4>,1|O<1>}	C(CC[6]CC)(H)3	110.3667	0.851	12	110.3667	0.724	12	110.3667	0.724	12	110.3667	0.724	12	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:C-4:	C[6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[5]CC)(H)	C(CC[5]C[6]C)(H)3	C(C[5]C[5,6a]C[5]O)(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[5]CC)(H){1|Cl<1>,1|C<3>,1|C<4>,1|N<2>}	C(CC[5]C[6]C)(H)3	108.8105	2.420	2	108.8105	5.858	2	108.8105	5.858	2	109.7065	2.606	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[5a,6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5a,6]N[6]H)(CCHH)(CHHO)(CH3)	C[6](C[5a,6]C[5a,6]O[5a])(N[6]C[6]C)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[5a,6]N[6]H)(CCHH)(CHHO)(CH3)	C[6](C[5a,6]C[5a,6]O[5a])(N[6]C[6]C)(CC3)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[6]CC)(H)3	106.3660	0.000	1	106.3660	0.000	1	106.3660	0.000	1	109.7065	2.606	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-3:C[6]-3:C-4:Cl-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2Cl)(CH3)3	C[6](C[6]C[6]H)(C[6]C[6]O)(CC3)(Cl)	C(CC[6]CC)(H)3	C(C[6]C[6]2Cl)(CH3)3	C[6](C[6]C[6]H)(C[6]C[6]O)(CC3)(Cl){3|Cl<1>,1|C<4>}	C(CC[6]CC)(H)3	110.3367	2.610	3	110.3367	6.813	3	110.3367	6.813	3	109.7065	2.606	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6a]C[6])2(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6a]C[6])2(CC3)(H){1|N<3>,2|H<1>,4|C<3>}	C(CC[6]CC)(H)3	110.4000	1.081	3	110.4000	1.169	3	110.4000	1.169	3	109.7065	2.606	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)3	C[6](C[6]C[6]H)(N[6]C[6]C)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]N[6]H)(CH3)3	C[6](C[6]C[6]H)(N[6]C[6]C)(CC3)(H){1|H<1>,2|C<3>}	C(CC[6]CC)(H)3	109.9915	1.839	6	109.8877	3.440	12	109.8741	2.723	15	109.7065	2.606	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)3	C[6](C[6]C[6]H)(N[6]C[6]C)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]N[6]H)(CH3)3	C[6](C[6]C[6]H)(N[6]C[6]C)(CC3)(H){3|C<3>}	C(CC[6]CC)(H)3	109.7840	2.040	6	109.8877	3.440	12	109.8741	2.723	15	109.7065	2.606	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)3	C[6](C[6]C[6]H)(N[6]C[6]N)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]N[6]H)(CH3)3	C[6](C[6]C[6]H)(N[6]C[6]N)(CC3)(H){1|C<4>,3|H<1>}	C(CC[6]CC)(H)3	109.8193	0.363	3	109.8193	0.131	3	109.8741	2.723	15	109.7065	2.606	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	N[6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(CH3)2	C[6](N[6]C[6a]O[6])(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]N[6]H)(CCHH)(CH3)2	C[6](N[6]C[6a]O[6])(C[6]C[6]H)(CC3)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[6]CC)(H)3	108.8930	0.612	2	108.8930	0.375	2	109.5375	0.687	8	109.7065	2.606	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	N[6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)3	C[6](N[6]C[6]Li)(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]N[6]H)(CH3)3	C[6](N[6]C[6]Li)(C[6]C[6]H)(CC3)(H){1|C<3>,2|H<1>}	C(CC[6]CC)(H)3	109.6253	0.303	3	109.6253	0.092	3	109.5375	0.687	8	109.7065	2.606	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	N[6]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)3	C[6](N[6]C[6a]Ge[6])(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]N[6]H)(CH3)3	C[6](N[6]C[6a]Ge[6])(C[6]C[6]H)(CC3)(H){1|C<4>,1|N<3>,2|C<3>}	C(CC[6]CC)(H)3	109.8793	1.234	3	109.8793	1.524	3	109.5375	0.687	8	109.7065	2.606	32	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:3:4:1:	4:2:1:1:	C[6]-4:C-4:C-4:C-4:	C[5a,6]-3:N[6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[6]C[5a,6]N[6]H)(CCHH)(CHHO)(CH3)	C[6](C[5a,6]C[5a,6]O[5a])(N[6]C[6]C)(CC3)(H)	C(CC[6]CC)(OC)(H)2	C(C[6]C[5a,6]N[6]H)(CCHH)(CHHO)(CH3)	C[6](C[5a,6]C[5a,6]O[5a])(N[6]C[6]C)(CC3)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[6]CC)(OC)(H)2	110.2910	0.000	1	110.2910	0.000	1	110.2910	0.000	1	110.2910	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:3:4:1:	4:3:1:1:	C[6]-4:C-4:C-4:C-4:	N[6]-3:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6]C[6]N[6]H)(CCHH)(CH3)2	C[6](N[6]C[6a]O[6])(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(CC[6]O)(H)2	C(C[6]C[6]N[6]H)(CCHH)(CH3)2	C[6](N[6]C[6a]O[6])(C[6]C[6]H)(CC3)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[6]CC)(CC[6]O)(H)2	112.2990	0.000	1	112.2990	0.000	1	112.2990	0.000	1	112.2990	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[5a,6]-3:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[5a,6]N[6]H)(CCHH)(CHHO)(CH3)	C[6](C[5a,6]C[5a,6]O[5a])(N[6]C[6]C)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[5a,6]N[6]H)(CCHH)(CHHO)(CH3)	C[6](C[5a,6]C[5a,6]O[5a])(N[6]C[6]C)(CC3)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[6]CC)(CCHH)(H)2	111.3240	0.000	1	111.3240	0.000	1	111.3240	0.000	1	111.3240	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:3:4:3:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6,6a]-3:C[6,6a]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]2C)(CH3)3	C[6](C[6,6a]C[6,6a]C[6a])2(CC3)(COO)	C(CC[6]CC)(H)3	C(C[6]C[6,6a]2C)(CH3)3	C[6](C[6,6a]C[6,6a]C[6a])2(CC3)(COO){1|C<4>,2|H<1>,4|C<3>}	C(CC[6]CC)(H)3	111.1330	1.620	3	111.1330	2.626	3	111.1330	2.626	3	111.1330	2.626	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)3	C[6](C[6]C[6]H)2(CCHH)(CC3)	C(CC[6]CC)(H)3	C(C[6]C[6]2C)(CH3)3	C[6](C[6]C[6]H)2(CCHH)(CC3){1|C<3>,2|C<4>}	C(CC[6]CC)(H)3	110.8043	0.606	3	110.8043	0.367	3	110.8192	0.302	6	110.8192	0.302	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)3	C[6](C[6]C[6]H)2(CC[6]HH)(CC3)	C(CC[6]CC)(H)3	C(C[6]C[6]2C)(CH3)3	C[6](C[6]C[6]H)2(CC[6]HH)(CC3){1|C<3>,2|C<4>}	C(CC[6]CC)(H)3	110.8340	0.621	3	110.8340	0.386	3	110.8192	0.302	6	110.8192	0.302	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3])(C[6]C[3]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3])(C[6]C[3]C[6]H)(CC3)(H){1|O<2>,2|H<1>,4|C<4>}	C(CC[6]CC)(H)3	109.6005	1.486	2	109.6005	2.207	2	109.6005	2.207	2	110.5806	3.025	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CH3)3	C[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6]CH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6,6a]C[6]H)(CH3)3	C[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6]CH)(CC3)(H){2|H<1>,3|C<3>}	C(CC[6]CC)(H)3	110.5961	1.788	9	110.5961	3.195	9	110.6740	3.112	21	110.5806	3.025	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CH3)3	C[6](C[6,6a]C[5a,6,6a]C[6a])(C[6]C[6]CH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6,6a]C[6]H)(CH3)3	C[6](C[6,6a]C[5a,6,6a]C[6a])(C[6]C[6]CH)(CC3)(H){2|H<1>,3|C<3>}	C(CC[6]CC)(H)3	111.3143	2.361	3	111.3143	5.576	3	110.6740	3.112	21	110.5806	3.025	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CH3)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6,6a]C[6]H)(CH3)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(CC3)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C(CC[6]CC)(H)3	110.2273	2.155	3	110.2273	4.645	3	110.6740	3.112	21	110.5806	3.025	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6]H)(CH3)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6,6a]C[6]H)(CH3)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC3)(H){1|H<1>,4|C<3>}	C(CC[6]CC)(H)3	110.6938	1.694	6	110.6938	2.870	6	110.6740	3.112	21	110.5806	3.025	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	3:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3])(C[6]C[3]C[6]H)(CC3)(H)	C(CC[3]HH)(CC[6]CC)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3])(C[6]C[3]C[6]H)(CC3)(H){1|O<2>,2|H<1>,4|C<4>}	C(CC[3]HH)(CC[6]CC)(H)2	113.9290	0.000	1	113.9290	0.000	1	113.9290	0.000	1	113.9290	0.000	1	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CCHO)(CH3)2	C[6](C[6]C[6]HH)(O[6]C[6])(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]O[6]H)(CCHO)(CH3)2	C[6](C[6]C[6]HH)(O[6]C[6])(CC3)(H){1|C<3>,1|H<1>,1|O<1>}	C(CC[6]CC)(H)3	109.3440	1.279	4	109.3440	1.635	4	109.5685	3.216	22	109.5685	3.216	22	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)3	C[6](C[6]C[6,6]HH)(O[6]C[6])(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]O[6]H)(CH3)3	C[6](C[6]C[6,6]HH)(O[6]C[6])(CC3)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[6]CC)(H)3	109.6850	1.623	3	109.6850	2.635	3	109.5685	3.216	22	109.5685	3.216	22	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)3	C[6](C[6]C[6]CH)(O[6]C[6])(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]O[6]H)(CH3)3	C[6](C[6]C[6]CH)(O[6]C[6])(CC3)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[6]CC)(H)3	109.8550	3.214	3	109.8550	10.328	3	109.5685	3.216	22	109.5685	3.216	22	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)3	C[6](C[6]C[6]HH)(O[6]C[6,6])(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]O[6]H)(CH3)3	C[6](C[6]C[6]HH)(O[6]C[6,6])(CC3)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[6]CC)(H)3	109.3490	1.889	3	109.3490	3.569	3	109.5685	3.216	22	109.5685	3.216	22	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)3	C[6](C[6]C[6]HH)(O[6]S[6])(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]O[6]H)(CH3)3	C[6](C[6]C[6]HH)(O[6]S[6])(CC3)(H){1|C<4>,1|H<1>,1|O<2>,2|O<1>}	C(CC[6]CC)(H)3	109.4412	1.917	6	109.4412	3.675	6	109.5685	3.216	22	109.5685	3.216	22	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:O[6]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)3	C[6](C[6]N[5,6]HH)(O[6]B[6])(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]O[6]H)(CH3)3	C[6](C[6]N[5,6]HH)(O[6]B[6])(CC3)(H){2|C<3>,2|C<4>}	C(CC[6]CC)(H)3	109.9393	2.240	3	109.9393	5.020	3	109.5685	3.216	22	109.5685	3.216	22	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:2:4:1:	4:4:2:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[6]C[6]O[6]H)(CCHO)(CH3)2	C[6](C[6]C[6]HH)(O[6]C[6])(CC3)(H)	C(CC[6]CC)(CCCH)(OC)(H)	C(C[6]C[6]O[6]H)(CCHO)(CH3)2	C[6](C[6]C[6]HH)(O[6]C[6])(CC3)(H){1|C<3>,1|H<1>,1|O<1>}	C(CC[6]CC)(CCCH)(OC)(H)	107.6975	0.081	2	107.6975	0.007	2	107.6975	0.007	2	107.6975	0.007	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	3:4:4:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C[6a]-3:C-4:S-4:H-1:	C(C[6]C[6]2H)(CC[6a]HS)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC3)(H)	C(C[6a]C[6a]2)(CC[6]CC)(SNOO)(H)	C(C[6]C[6]2H)(CC[6a]HS)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC3)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]CC)(SNOO)(H)	108.7955	3.337	2	108.7955	11.134	2	108.7955	11.134	2	108.7955	11.134	2	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5]CC)(H)	C(CC[5]C[6]C)(H)3	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5]CC)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[5]C[6]C)(H)3	108.5125	1.336	4	108.5125	1.784	4	108.5125	1.784	4	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]C)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]C)(CC3)(H){2|Cl<1>,1|H<1>,2|C<4>}	C(CC[6]CC)(H)3	110.3375	1.111	2	110.3375	1.234	2	110.1415	5.866	42	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H){1|C<3>,3|C<4>,4|H<1>}	C(CC[6]CC)(H)3	110.9190	2.384	2	110.2088	6.600	28	110.1415	5.866	42	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H){2|Br<1>,1|C<3>,2|H<1>,3|C<4>}	C(CC[6]CC)(H)3	110.1210	3.547	2	110.2088	6.600	28	110.1415	5.866	42	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H){2|Br<1>,2|H<1>,4|C<4>}	C(CC[6]CC)(H)3	110.5670	2.924	6	110.2088	6.600	28	110.1415	5.866	42	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H){2|Cl<1>,1|C<3>,2|H<1>,3|C<4>}	C(CC[6]CC)(H)3	109.9296	2.795	8	110.2088	6.600	28	110.1415	5.866	42	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H){2|Cl<1>,2|H<1>,4|C<4>}	C(CC[6]CC)(H)3	110.0927	2.581	10	110.2088	6.600	28	110.1415	5.866	42	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]O)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]O)(CC3)(H){2|Cl<1>,1|C<3>,2|H<1>,3|C<4>}	C(CC[6]CC)(H)3	109.9408	2.165	8	109.9249	6.187	10	110.1415	5.866	42	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]O)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]O)(CC3)(H){2|Cl<1>,3|H<1>,4|C<4>}	C(CC[6]CC)(H)3	109.8615	4.782	2	109.9249	6.187	10	110.1415	5.866	42	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]O[6]O)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]O[6]O)(CC3)(H){3|C<4>,4|H<1>}	C(CC[6]CC)(H)3	110.0870	2.174	2	110.0870	4.725	2	110.1415	5.866	42	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6]PdC)(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6]PdC)(C[6]C[6]H)(CC3)(H){1|H<1>,2|C<4>}	C(CC[6]CC)(H)3	111.0080	2.476	2	111.0080	6.132	2	110.1378	3.611	38	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]N[5a]C[6]H)(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]N[5a]C[6]H)(C[6]C[6]H)(CC3)(H){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C(CC[6]CC)(H)3	109.2920	2.496	2	109.2920	6.230	2	110.1378	3.611	38	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CC[6a]HS)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CC[6a]HS)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC3)(H){1|C<4>,4|H<1>}	C(CC[6]CC)(H)3	109.7073	1.820	4	109.7073	3.313	4	110.1378	3.611	38	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6,6a]CH)(C[6]C[5,6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6,6a]CH)(C[6]C[5,6]H)(CC3)(H){3|C<3>}	C(CC[6]CC)(H)3	109.9924	1.371	9	109.9924	1.879	9	110.1378	3.611	38	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6,6a]CH)(C[6]C[5a,6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6,6a]CH)(C[6]C[5a,6]H)(CC3)(H){3|C<3>}	C(CC[6]CC)(H)3	109.2270	3.553	3	109.2270	12.627	3	110.1378	3.611	38	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC3)(H){1|C<3>,1|H<1>,1|O<2>}	C(CC[6]CC)(H)3	110.3630	2.692	3	110.3630	7.245	3	110.1378	3.611	38	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]CH)(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]CH)(C[6]C[6]H)(CC3)(H){1|C<4>,3|H<1>}	C(CC[6]CC)(H)3	110.7230	1.220	3	110.7230	1.487	3	110.1378	3.611	38	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]CH)(C[6]C[6]O)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]CH)(C[6]C[6]O)(CC3)(H){1|C<4>,4|H<1>}	C(CC[6]CC)(H)3	110.4940	2.238	6	110.4940	5.010	6	110.1378	3.611	38	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]CH)(C[6]O[6]O)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]CH)(C[6]O[6]O)(CC3)(H){1|C<4>,2|H<1>}	C(CC[6]CC)(H)3	110.4387	2.399	3	110.4387	5.756	3	110.1378	3.611	38	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC3)(H){2|C<4>,3|H<1>}	C(CC[6]CC)(H)3	110.2190	2.048	3	110.2190	4.194	3	110.1378	3.611	38	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)3	C[6](C[6]C[6]HH)(N[6]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]N[6]H)(CH3)3	C[6](C[6]C[6]HH)(N[6]C[6]H)(CC3)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(CC[6]CC)(H)3	110.1100	1.117	3	110.1100	1.247	3	110.1100	1.247	3	110.0639	4.559	87	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]C)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]C)(CC3)(H){2|Cl<1>,1|H<1>,2|C<4>}	C(CC[6]CC)(CCHH)(H)2	109.7570	0.000	1	109.7570	0.000	1	111.6283	0.570	21	111.6769	0.887	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H){1|C<3>,3|C<4>,4|H<1>}	C(CC[6]CC)(CCHH)(H)2	110.7510	0.000	1	111.8005	0.507	14	111.6283	0.570	21	111.6769	0.887	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H){2|Br<1>,1|C<3>,2|H<1>,3|C<4>}	C(CC[6]CC)(CCHH)(H)2	111.7380	0.000	1	111.8005	0.507	14	111.6283	0.570	21	111.6769	0.887	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H){2|Br<1>,2|H<1>,4|C<4>}	C(CC[6]CC)(CCHH)(H)2	112.0417	0.302	3	111.8005	0.507	14	111.6283	0.570	21	111.6769	0.887	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H){2|Cl<1>,1|C<3>,2|H<1>,3|C<4>}	C(CC[6]CC)(CCHH)(H)2	111.8075	0.296	4	111.8005	0.507	14	111.6283	0.570	21	111.6769	0.887	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]H)(CC3)(H){2|Cl<1>,2|H<1>,4|C<4>}	C(CC[6]CC)(CCHH)(H)2	111.8726	1.101	5	111.8005	0.507	14	111.6283	0.570	21	111.6769	0.887	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]O)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]O)(CC3)(H){2|Cl<1>,1|C<3>,2|H<1>,3|C<4>}	C(CC[6]CC)(CCHH)(H)2	111.4530	0.187	4	111.6180	0.162	5	111.6283	0.570	21	111.6769	0.887	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]O)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]O)(CC3)(H){2|Cl<1>,3|H<1>,4|C<4>}	C(CC[6]CC)(CCHH)(H)2	112.2780	0.000	1	111.6180	0.162	5	111.6283	0.570	21	111.6769	0.887	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]O[6]O)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]O[6]O)(CC3)(H){3|C<4>,4|H<1>}	C(CC[6]CC)(CCHH)(H)2	111.1400	0.000	1	111.1400	0.000	1	111.6283	0.570	21	111.6769	0.887	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6]PdC)(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6]PdC)(C[6]C[6]H)(CC3)(H){1|H<1>,2|C<4>}	C(CC[6]CC)(CCHH)(H)2	110.2470	0.000	1	110.2470	0.000	1	112.1875	7.531	2	111.6769	0.887	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]N[5a]C[6]H)(C[6]C[6]H)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]N[5a]C[6]H)(C[6]C[6]H)(CC3)(H){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C(CC[6]CC)(CCHH)(H)2	114.1280	0.000	1	114.1280	0.000	1	112.1875	7.531	2	111.6769	0.887	23	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:3:4:4:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]C)(CH3)3	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(CC[6]HH)(CC3)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]C)(CH3)3	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(CC[6]HH)(CC3){1|C<3>,2|C<4>,2|H<1>}	C(CC[6]CC)(H)3	111.4407	1.593	3	111.4407	2.537	3	111.4407	2.537	3	111.4407	2.537	3	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:C-4:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(C[6]C[5,6]C[6]H)(CH3)2	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(CC[5]CC)(H)	C(CC[5]C[6]C)(H)3	C(C[5]C[5,6a]C[5]H)(C[6]C[5,6]C[6]H)(CH3)2	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(CC[5]CC)(H){1|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	C(CC[5]C[6]C)(H)3	109.7715	2.515	2	109.7715	6.326	2	109.7715	6.326	2	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[5]CC)(H)	C(CC[5]C[6]C)(H)3	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[5]CC)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]C[6]C)(H)3	109.6380	2.174	2	109.6380	4.725	2	109.6380	4.725	2	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3]2C[6])(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3]2C[6])(CC3)(H){2|Br<1>,2|Cl<1>,2|H<1>,4|C<4>}	C(CC[6]CC)(H)3	110.2238	2.801	6	110.3023	6.514	16	110.0287	6.340	34	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3]2C[6])(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3]2C[6])(CC3)(H){2|Br<1>,4|C<4>,4|H<1>}	C(CC[6]CC)(H)3	110.8380	2.776	4	110.3023	6.514	16	110.0287	6.340	34	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3]2C[6])(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3]2C[6])(CC3)(H){2|Cl<1>,4|C<4>,4|H<1>}	C(CC[6]CC)(H)3	110.0835	2.423	4	110.3023	6.514	16	110.0287	6.340	34	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3]2C[6])(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3]2C[6])(CC3)(H){4|Cl<1>,2|H<1>,4|C<4>}	C(CC[6]CC)(H)3	109.9040	4.009	2	110.3023	6.514	16	110.0287	6.340	34	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]N[3]H)(C[3,6]C[3]2C[6])(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]N[3]H)(C[3,6]C[3]2C[6])(CC3)(H){2|Cl<1>,3|H<1>,4|C<4>}	C(CC[6]CC)(H)3	109.4995	3.451	2	109.4995	11.912	2	110.0287	6.340	34	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[3,6]C[3]2C[6])(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[3,6]C[3]2C[6])(CC3)(H){2|Br<1>,2|H<1>,4|C<4>}	C(CC[6]CC)(H)3	111.1775	4.465	2	110.4817	6.792	10	110.0287	6.340	34	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[3,6]C[3]2C[6])(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[3,6]C[3]2C[6])(CC3)(H){2|Cl<1>,2|H<1>,4|C<4>}	C(CC[6]CC)(H)3	110.5315	2.567	6	110.4817	6.792	10	110.0287	6.340	34	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[3,6]C[3]2C[6])(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[3,6]C[3]2C[6])(CC3)(H){4|C<4>,4|H<1>}	C(CC[6]CC)(H)3	109.6365	2.416	2	110.4817	6.792	10	110.0287	6.340	34	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3]C[6]O[3])(C[3,6]C[3,6]C[3]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3]C[6]O[3])(C[3,6]C[3,6]C[3]H)(CC3)(H){2|Br<1>,2|H<1>,4|C<4>}	C(CC[6]CC)(H)3	107.8833	0.974	4	108.7203	4.880	6	110.0287	6.340	34	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3]C[6]O[3])(C[3,6]C[3,6]C[3]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3]C[6]O[3])(C[3,6]C[3,6]C[3]H)(CC3)(H){2|Cl<1>,2|H<1>,4|C<4>}	C(CC[6]CC)(H)3	110.3945	3.625	2	108.7203	4.880	6	110.0287	6.340	34	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[3]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[3]C[6]H)(CC3)(H){2|Br<1>,2|H<1>,5|C<4>}	C(CC[6]CC)(H)3	108.5190	1.247	2	108.9825	8.402	6	110.3197	7.270	26	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[3]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[3]C[6]H)(CC3)(H){2|Cl<1>,1|O<2>,2|H<1>,4|C<4>}	C(CC[6]CC)(H)3	110.7865	5.225	2	108.9825	8.402	6	110.3197	7.270	26	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[3]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[3]C[6]H)(CC3)(H){2|Cl<1>,2|H<1>,5|C<4>}	C(CC[6]CC)(H)3	107.6420	1.619	2	108.9825	8.402	6	110.3197	7.270	26	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[3]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[3]C[6]H)(CC3)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(CC[6]CC)(H)3	108.5780	1.800	2	109.9929	7.954	8	110.3197	7.270	26	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[3]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[3]C[6]H)(CC3)(H){1|O<2>,2|H<1>,4|C<4>}	C(CC[6]CC)(H)3	110.4645	3.069	6	109.9929	7.954	8	110.3197	7.270	26	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]B[6a]C[6]H)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]B[6a]C[6]H)(CC3)(H){2|Cl<1>,2|O<2>,3|H<1>,4|C<4>}	C(CC[6]CC)(H)3	111.2787	2.710	6	111.2787	7.343	6	110.3197	7.270	26	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]HH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]HH)(CC3)(H){4|C<4>,5|H<1>}	C(CC[6]CC)(H)3	111.0810	2.027	2	111.0810	4.107	2	110.3197	7.270	26	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]HO)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]HO)(CC3)(H){2|Cl<1>,3|H<1>,4|C<4>}	C(CC[6]CC)(H)3	111.2490	4.171	2	111.2490	17.393	2	110.3197	7.270	26	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]HO)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]HO)(CC3)(H){3|H<1>,4|C<4>}	C(CC[6]CC)(H)3	111.0710	2.176	2	111.0710	4.737	2	110.3197	7.270	26	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)3	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[5,6]C[6]H)(CH3)3	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(CC3)(H){1|C<3>,2|C<4>,7|H<1>}	C(CC[6]CC)(H)3	111.6298	3.488	6	111.6298	12.169	6	111.5553	11.605	12	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)3	C[6](C[5,6]C[6]N[5]S[5])(C[6]C[6]HH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[5,6]C[6]H)(CH3)3	C[6](C[5,6]C[6]N[5]S[5])(C[6]C[6]HH)(CC3)(H){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	C(CC[6]CC)(H)3	111.4807	3.653	6	111.4807	13.348	6	111.5553	11.605	12	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CC3)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]CC)(H)3	110.7075	1.774	2	110.7075	3.148	2	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[3]C[6]H)(C[6]C[3,6]HH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[3]C[6]H)(C[6]C[3,6]HH)(CC3)(H){2|H<1>,2|O<2>,4|C<4>}	C(CC[6]CC)(H)3	111.3350	2.263	2	111.3350	5.120	2	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CC3)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]CC)(H)3	110.1155	2.982	2	110.9078	2.612	12	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CC3)(H){2|C<4>,3|H<1>}	C(CC[6]CC)(H)3	111.0662	1.427	10	110.9078	2.612	12	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6,6]HH)2(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6,6]HH)2(CC3)(H){1|C<3>,2|C<4>,2|H<1>}	C(CC[6]CC)(H)3	110.5980	0.453	2	110.5980	0.205	2	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC3)(H){1|Cl<1>,2|C<4>,2|H<1>}	C(CC[6]CC)(H)3	110.9040	2.393	2	110.9040	5.726	2	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC3)(H){2|C<4>,3|H<1>}	C(CC[6]CC)(H)3	110.9480	4.896	2	110.9480	23.971	2	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[3,6]HH)(C[6]C[6]HH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[3,6]HH)(C[6]C[6]HH)(CC3)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]CC)(H)3	110.3940	1.344	3	110.3940	1.807	3	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CC3)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C(CC[6]CC)(H)3	108.1380	2.341	3	109.2992	4.816	6	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CC3)(H){1|C<4>,1|N<3>,3|H<1>}	C(CC[6]CC)(H)3	110.4603	1.586	3	109.2992	4.816	6	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC3)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]CC)(H)3	110.3390	1.237	3	110.3390	1.530	3	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6,6]HH)2(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6,6]HH)2(CC3)(H){2|H<1>,3|C<4>}	C(CC[6]CC)(H)3	110.6423	1.862	3	110.6423	3.466	3	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CC3)(H){2|C<3>,2|H<1>}	C(CC[6]CC)(H)3	110.4793	1.155	9	110.4793	1.334	9	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CC3)(H){2|C<3>,2|H<1>}	C(CC[6]CC)(H)3	110.3093	1.465	3	110.3093	2.146	3	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]HH)2(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]HH)2(CC3)(H){1|Br<1>,1|C<4>,1|H<1>,1|N<2>}	C(CC[6]CC)(H)3	110.2473	1.768	6	110.5503	1.460	147	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]HH)2(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]HH)2(CC3)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]CC)(H)3	110.6951	1.414	9	110.5503	1.460	147	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]HH)2(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]HH)2(CC3)(H){1|C<3>,4|H<1>}	C(CC[6]CC)(H)3	110.6427	1.244	3	110.5503	1.460	147	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]HH)2(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]HH)2(CC3)(H){1|C<4>,4|H<1>}	C(CC[6]CC)(H)3	110.5327	1.141	117	110.5503	1.460	147	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]HH)2(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]HH)2(CC3)(H){1|C<5>,4|H<1>}	C(CC[6]CC)(H)3	110.4420	1.938	3	110.5503	1.460	147	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]HH)2(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]HH)2(CC3)(H){2|H<1>,3|C<4>}	C(CC[6]CC)(H)3	110.5627	1.453	3	110.5503	1.460	147	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]HH)2(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]HH)2(CC3)(H){3|C<3>}	C(CC[6]CC)(H)3	110.9800	1.655	6	110.5503	1.460	147	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]MoP)(C[6]C[6]CH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6]MoP)(C[6]C[6]CH)(CC3)(H){3|C<4>}	C(CC[6]CC)(H)3	110.1493	2.825	3	110.1493	7.981	3	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(CC3)(H){1|C<4>,2|H<1>,3|C<3>}	C(CC[6]CC)(H)3	111.0017	3.155	3	111.0017	9.955	3	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CC3)(H){1|C<4>,2|H<1>,3|C<3>}	C(CC[6]CC)(H)3	110.8993	3.292	3	110.8993	10.836	3	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)3	C[6](C[6]S[6]HH)2(CC3)(H)	C(CC[6]CC)(H)3	C(C[6]C[6]2H)(CH3)3	C[6](C[6]S[6]HH)2(CC3)(H){1|C<4>}	C(CC[6]CC)(H)3	110.2193	1.695	3	110.2193	2.874	3	110.5420	1.985	208	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2H)2(CH3)2	C[6](C[6]C[6]HH)2(CC[6]CC)(H)	C(CC[6]2C)(H)3	C(C[6]C[6]2H)2(CH3)2	C[6](C[6]C[6]HH)2(CC[6]CC)(H){1|C<4>,4|H<1>}	C(CC[6]2C)(H)3	109.4002	1.091	4	109.4002	1.190	4	109.4002	1.190	4	110.4761	3.392	288	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3]2C[6])(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3]2C[6])(CC3)(H){2|Br<1>,2|Cl<1>,2|H<1>,4|C<4>}	C(CC[6]CC)(CCHH)(H)2	113.9773	0.347	3	113.4898	0.565	8	112.9390	1.871	17	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3]2C[6])(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3]2C[6])(CC3)(H){2|Br<1>,4|C<4>,4|H<1>}	C(CC[6]CC)(CCHH)(H)2	112.4455	0.040	2	113.4898	0.565	8	112.9390	1.871	17	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3]2C[6])(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3]2C[6])(CC3)(H){2|Cl<1>,4|C<4>,4|H<1>}	C(CC[6]CC)(CCHH)(H)2	113.5680	0.765	2	113.4898	0.565	8	112.9390	1.871	17	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3]2C[6])(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3]2C[6])(CC3)(H){4|Cl<1>,2|H<1>,4|C<4>}	C(CC[6]CC)(CCHH)(H)2	113.9590	0.000	1	113.4898	0.565	8	112.9390	1.871	17	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]N[3]H)(C[3,6]C[3]2C[6])(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]N[3]H)(C[3,6]C[3]2C[6])(CC3)(H){2|Cl<1>,3|H<1>,4|C<4>}	C(CC[6]CC)(CCHH)(H)2	112.0520	0.000	1	112.0520	0.000	1	112.9390	1.871	17	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[3,6]C[3]2C[6])(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[3,6]C[3]2C[6])(CC3)(H){2|Br<1>,2|H<1>,4|C<4>}	C(CC[6]CC)(CCHH)(H)2	110.3860	0.000	1	111.4080	0.451	5	112.9390	1.871	17	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[3,6]C[3]2C[6])(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[3,6]C[3]2C[6])(CC3)(H){2|Cl<1>,2|H<1>,4|C<4>}	C(CC[6]CC)(CCHH)(H)2	111.6693	0.500	3	111.4080	0.451	5	112.9390	1.871	17	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[3,6]C[3]2C[6])(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[3,6]C[3]2C[6])(CC3)(H){4|C<4>,4|H<1>}	C(CC[6]CC)(CCHH)(H)2	111.6460	0.000	1	111.4080	0.451	5	112.9390	1.871	17	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3]C[6]O[3])(C[3,6]C[3,6]C[3]H)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3]C[6]O[3])(C[3,6]C[3,6]C[3]H)(CC3)(H){2|Br<1>,2|H<1>,4|C<4>}	C(CC[6]CC)(CCHH)(H)2	115.0660	0.431	2	114.3177	1.773	3	112.9390	1.871	17	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3]C[6]O[3])(C[3,6]C[3,6]C[3]H)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]2H)(CCHH)(CH3)2	C[6](C[3,6]C[3]C[6]O[3])(C[3,6]C[3,6]C[3]H)(CC3)(H){2|Cl<1>,2|H<1>,4|C<4>}	C(CC[6]CC)(CCHH)(H)2	112.8210	0.000	1	114.3177	1.773	3	112.9390	1.871	17	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[3]C[6]H)(CC3)(H)	C(CC[3]HH)(CC[6]CC)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[3]C[6]H)(CC3)(H){2|Cl<1>,1|O<2>,2|H<1>,4|C<4>}	C(CC[3]HH)(CC[6]CC)(H)2	109.1580	0.000	1	109.1580	0.000	1	112.6395	2.748	13	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[3]C[6]H)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[3]C[6]H)(CC3)(H){2|Br<1>,2|H<1>,5|C<4>}	C(CC[6]CC)(CCHH)(H)2	114.3950	0.000	1	114.8760	0.463	2	112.6395	2.748	13	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[3]C[6]H)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[3]C[6]H)(CC3)(H){2|Cl<1>,2|H<1>,5|C<4>}	C(CC[6]CC)(CCHH)(H)2	115.3570	0.000	1	114.8760	0.463	2	112.6395	2.748	13	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[3]C[6]H)(CC3)(H)	C(CC[3]HH)(CC[6]CC)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[3]C[6]H)(CC3)(H){1|O<2>,2|H<1>,4|C<4>}	C(CC[3]HH)(CC[6]CC)(H)2	113.1295	0.599	2	113.1295	0.359	2	112.6395	2.748	13	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[3]C[6]H)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[3]C[6]H)(CC3)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(CC[6]CC)(CCHH)(H)2	113.3080	0.000	1	112.9130	0.312	2	112.6395	2.748	13	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[3]C[6]H)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[3]C[6]H)(CC3)(H){1|O<2>,2|H<1>,4|C<4>}	C(CC[6]CC)(CCHH)(H)2	112.5180	0.000	1	112.9130	0.312	2	112.6395	2.748	13	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]B[6a]C[6]H)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]B[6a]C[6]H)(CC3)(H){2|Cl<1>,2|O<2>,3|H<1>,4|C<4>}	C(CC[6]CC)(CCHH)(H)2	112.3597	1.813	3	112.3597	3.288	3	112.6395	2.748	13	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]HH)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]HH)(CC3)(H){4|C<4>,5|H<1>}	C(CC[6]CC)(CCHH)(H)2	112.3700	0.000	1	112.3700	0.000	1	112.6395	2.748	13	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]HO)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]2C[6])(C[6]C[6]HO)(CC3)(H){2|Cl<1>,3|H<1>,4|C<4>}	C(CC[6]CC)(CCHH)(H)2	111.1550	0.000	1	111.1550	0.000	1	112.6395	2.748	13	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[3,6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]HO)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[3,6]C[6]H)(CCHH)(CH3)2	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]HO)(CC3)(H){3|H<1>,4|C<4>}	C(CC[6]CC)(CCHH)(H)2	112.7140	0.000	1	112.7140	0.000	1	112.6395	2.748	13	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CC3)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]CC)(CCHH)(H)2	110.3030	0.000	1	110.3030	0.000	1	110.9589	1.151	11	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[3]C[6]H)(C[6]C[3,6]HH)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[3]C[6]H)(C[6]C[3,6]HH)(CC3)(H){2|H<1>,2|O<2>,4|C<4>}	C(CC[6]CC)(CCHH)(H)2	109.8120	0.000	1	109.8120	0.000	1	110.9589	1.151	11	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CC3)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]CC)(CCHH)(H)2	113.5640	0.000	1	111.3082	1.277	6	110.9589	1.151	11	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CC3)(H){2|C<4>,3|H<1>}	C(CC[6]CC)(CCHH)(H)2	110.8570	0.264	5	111.3082	1.277	6	110.9589	1.151	11	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6,6]HH)2(CC3)(H)	C(CC[6]CC)(CH3)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6,6]HH)2(CC3)(H){1|C<3>,2|C<4>,2|H<1>}	C(CC[6]CC)(CH3)(H)2	109.9440	0.000	1	109.9440	0.000	1	110.9589	1.151	11	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC3)(H){1|Cl<1>,2|C<4>,2|H<1>}	C(CC[6]CC)(CCHH)(H)2	110.4980	0.000	1	110.4980	0.000	1	110.9589	1.151	11	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC3)(H)	C(CC[6]CC)(CCHH)(H)2	C(C[6]C[6]2H)(CCHH)(CH3)2	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC3)(H){2|C<4>,3|H<1>}	C(CC[6]CC)(CCHH)(H)2	112.1420	0.000	1	112.1420	0.000	1	110.9589	1.151	11	112.3128	2.566	41	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CH3)3	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC3)(OH)	C(CC[6]CC)(H)3	C(C[6]C[6]2O)(CH3)3	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC3)(OH){1|C<4>,4|H<1>}	C(CC[6]CC)(H)3	111.2743	1.984	3	111.2743	3.935	3	111.1250	2.126	6	111.1250	2.126	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2O)(CH3)3	C[6](C[6]C[6]HH)2(CC3)(OH)	C(CC[6]CC)(H)3	C(C[6]C[6]2O)(CH3)3	C[6](C[6]C[6]HH)2(CC3)(OH){1|C<4>,4|H<1>}	C(CC[6]CC)(H)3	110.9757	1.145	3	110.9757	1.312	3	111.1250	2.126	6	111.1250	2.126	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	C[6]-4:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2C)(CH3)3	C[6](C[6]O[6]HH)2(CC3)(CH3)	C(CC[6]CC)(H)3	C(C[6]C[6]2C)(CH3)3	C[6](C[6]O[6]HH)2(CC3)(CH3){1|S<4>}	C(CC[6]CC)(H)3	110.8753	1.220	3	110.8753	1.489	3	110.8753	1.489	3	111.2803	1.196	6	113.2258	7.472	4737	113.3392	7.542	5059
490	466	490	0:SP3_SP3_SP3	C	C[6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:C-4:C-4:	Si[6]-4:C[6]-4:Si-4:C-4:	C-4:H-1:H-1:H-1:	C(C[6]Si[6]C[6]Si)(CH3)3	C[6](Si[6]C[6]SiO)(C[6]C[6]HH)(SiC3)(CC3)	C(CC[6]CC)(H)3	C(C[6]Si[6]C[6]Si)(CH3)3	C[6](Si[6]C[6]SiO)(C[6]C[6]HH)(SiC3)(CC3){2|C<3>,2|H<1>}	C(CC[6]CC)(H)3	111.6853	1.005	3	111.6853	1.010	3	111.6853	1.010	3	111.2803	1.196	6	113.2258	7.472	4737	113.3392	7.542	5059