952	643	892	0:SP3_SP2_SP3	S	C[6a]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[6a]-3:N-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:H-1:	S(C[6a]C[6a]2)(NCHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CC)(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NCHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CC)(SC[6a]OO)(H)2	109.6890	0.000	1	109.6890	0.000	1	108.0460	2.592	3	108.0460	2.592	3	108.0460	2.592	3	108.0460	2.592	3
952	643	892	0:SP3_SP2_SP3	S	C[6a]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[6a]-3:N-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:H-1:	S(C[6a]C[6a]2)(NCHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CH)(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NCHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]OO)(H)2	107.2245	1.066	2	107.2245	1.136	2	108.0460	2.592	3	108.0460	2.592	3	108.0460	2.592	3	108.0460	2.592	3
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:2:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]N[6a])(OC[6a])(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SO3)	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]N[6a])(OC[6a])(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SO3){1|C<3>,2|H<1>}	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	102.0262	1.611	5	102.0262	2.597	5	102.0262	2.597	5	102.0262	2.597	5	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	O(C[6a]C[5a,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3){2|H<1>,3|C<3>}	O(C[6a]C[5a,6a]C[6a])(SC[6a]OO)	105.1240	0.000	1	105.1240	0.000	1	103.6471	1.993	19	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	102.4130	0.000	1	102.4130	0.000	1	103.6471	1.993	19	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	O(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3){2|H<1>,3|C<3>}	O(C[6a]C[6a]2)(SC[6a]OO)	103.6328	1.418	17	103.6328	2.010	17	103.6471	1.993	19	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(OC[5])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[5]C[5]2)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[5])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[5]C[5]2)(SC[6a]OO)	101.6770	0.987	2	101.6770	0.974	2	101.6770	0.974	2	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:	S(C[6a]C[6a]2)(OC[5a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[5a]C[5a]N[5a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[5a])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])(SC[6a]OO)	100.6149	2.289	3	100.6149	5.241	3	100.6149	5.241	3	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SO3)	O(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SO3){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)(SC[6a]OO)	103.5140	0.000	1	103.5140	0.000	1	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(SO3)	O(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(SO3){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)(SC[6a]OO)	103.1590	1.072	4	103.1590	1.149	4	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]C)2(SO3)	O(C[6a]C[5a,6a]N[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]C)2(SO3){1|C<3>,2|H<1>}	O(C[6a]C[5a,6a]N[6a])(SC[6a]OO)	101.9430	0.000	1	101.9430	0.000	1	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]C)2(SO3)	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]C)2(SO3){1|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	104.6210	0.000	1	104.6210	0.000	1	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SO3)	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SO3){1|Cl<1>,1|C<3>,1|H<1>}	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	99.0972	0.000	1	99.0972	0.000	1	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SO3)	O(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SO3){1|Cl<1>,1|C<3>,1|H<1>}	O(C[6a]C[6a]2)(SC[6a]OO)	103.8813	0.098	3	103.8813	0.010	3	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	O(C[6a]C[5,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3){1|C<3>,2|H<1>}	O(C[6a]C[5,6a]C[6a])(SC[6a]OO)	104.9110	0.000	1	104.9110	0.000	1	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	O(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(SC[6a]OO)	104.3106	1.128	11	104.3106	1.272	11	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	O(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3){1|C<3>,1|H<1>,1|S<4>}	O(C[6a]C[6a]2)(SC[6a]OO)	104.0326	0.445	5	104.0326	0.198	5	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6a]C[5,6,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[6a]C[5,6,6a]C[6a])(SC[6a]OO)	102.7590	0.000	1	102.7590	0.000	1	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6a]C[5a,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[6a]C[5a,6a]C[6a])(SC[6a]OO)	102.7160	0.000	1	102.7160	0.000	1	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6a]C[5a,6a]N[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[6a]C[5a,6a]N[6a])(SC[6a]OO)	104.0025	1.477	2	104.0025	2.182	2	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6a]C[6,6,6a]C[6a,6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[6a]C[6,6,6a]C[6a,6a])(SC[6a]OO)	104.2100	0.850	2	104.2100	0.722	2	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6a]C[6,6,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[6a]C[6,6,6a]C[6a])(SC[6a]OO)	103.9402	0.626	6	103.9402	0.392	6	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	102.4078	2.681	10	102.4078	7.187	10	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	100.3500	0.369	2	102.6055	4.909	15	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|F<1>}	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	102.6300	0.000	1	102.6055	4.909	15	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	102.9794	2.271	12	102.6055	4.909	15	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6a]C[6a,6a]N[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])(SC[6a]OO)	104.4630	0.000	1	104.4630	0.000	1	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[6a]2)(SC[6a]OO)	103.4382	0.406	10	103.0637	3.055	136	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,1|H<1>,1|O<2>}	O(C[6a]C[6a]2)(SC[6a]OO)	104.0180	0.000	1	103.0637	3.055	136	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(SC[6a]OO)	103.0254	1.822	124	103.0637	3.055	136	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|Cl<1>,1|C<3>,1|H<1>}	O(C[6a]C[6a]2)(SC[6a]OO)	103.1130	0.000	1	103.0637	3.055	136	103.1474	3.143	202	103.1428	3.144	226	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-2:	S(C[6a]C[6a]2)(ON)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)(NC[5,6])	S(C[6a]C[6a]2)(ON)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)(NC[5,6])	104.7130	0.000	1	104.7130	0.000	1	103.9693	0.751	4	103.9693	0.751	4	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-2:	S(C[6a]C[6a]2)(ON)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)(NC[6])	S(C[6a]C[6a]2)(ON)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)(NC[6])	103.7213	0.870	3	103.7213	0.757	3	103.9693	0.751	4	103.9693	0.751	4	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)(CCC)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)(CCC)	103.7985	1.336	6	103.7985	1.786	6	103.2353	4.861	37	103.2353	4.861	37	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)(CCH)	103.7270	0.000	1	103.7270	0.000	1	103.2353	4.861	37	103.2353	4.861	37	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)(CC[5]H)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)(CC[5]H)	103.1680	0.000	1	103.1680	0.000	1	103.2353	4.861	37	103.2353	4.861	37	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)(CC[6a]C)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)(CC[6a]C)	103.1042	2.416	29	103.1042	5.837	29	103.2353	4.861	37	103.2353	4.861	37	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP2	S	C[6a]	O	3:2:2:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(OMg)(O)	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(OMg)(O)	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(SC[6a]OO)	97.5644	0.000	1	97.5644	0.000	1	97.5644	0.000	1	97.5644	0.000	1	103.1265	3.439	273	103.1265	3.439	273
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	2:3:1:1:	3:3:4:	4:4:	O-2:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[4,5,5,6,6]-4:S-4:	S(OC[4,5,5,6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[4,5,5,6,6]C[4,4,5,3x6]2C[5,5])(SC[6a]OO)	S(OC[4,5,5,6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[4,5,5,6,6]C[4,4,5,3x6]2C[5,5])(SC[6a]OO)	103.4520	0.000	1	103.4520	0.000	1	103.4520	0.000	1	103.4520	0.000	1	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[5]-3:S-4:	S(C[6a]C[6a]2)(ON[5])(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SO3)	O(N[5]C[5]2)(SC[6a]OO)	S(C[6a]C[6a]2)(ON[5])(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SO3){1|H<1>,2|C<3>}	O(N[5]C[5]2)(SC[6a]OO)	101.6510	0.000	1	101.6510	0.000	1	103.4364	2.246	5	103.4364	2.246	5	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[5]-3:S-4:	S(C[6a]C[6a]2)(ON[5])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(N[5]C[5]2)(SC[6a]OO)	S(C[6a]C[6a]2)(ON[5])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(N[5]C[5]2)(SC[6a]OO)	103.8828	1.291	4	103.8828	1.666	4	103.4364	2.246	5	103.4364	2.246	5	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:1:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:	S(C[6a]C[6a]2)(OH)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)(H)	S(C[6a]C[6a]2)(OH)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)(H)	106.9623	1.545	3	106.9790	1.592	4	106.9790	1.592	4	106.9790	1.592	4	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:1:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:	S(C[6a]C[6a]2)(OH)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)(H)	S(C[6a]C[6a]2)(OH)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|H<1>,2|C<3>}	O(SC[6a]OO)(H)	107.0290	0.000	1	106.9790	1.592	4	106.9790	1.592	4	106.9790	1.592	4	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-3:	S(C[6a]C[6a]2)(ON)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)(NCH)	S(C[6a]C[6a]2)(ON)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)(NCH)	96.0994	0.000	1	96.0994	0.000	1	98.0181	7.363	2	98.0181	7.363	2	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-3:	S(C[6a]C[6a]2)(ON)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)(NSS)	S(C[6a]C[6a]2)(ON)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)(NSS)	99.9368	0.000	1	99.9368	0.000	1	98.0181	7.363	2	98.0181	7.363	2	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:	S(C[6a]C[6a,6a]C[6a])(OC[6])(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	O(C[6]C[5,6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(OC[6])(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3){2|H<1>,3|C<3>}	O(C[6]C[5,6]C[6]H)(SC[6a]OO)	100.8902	4.811	2	100.8902	23.144	2	100.8902	23.144	2	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	B[3x6]-4:S-4:	S(C[6a]C[6a]2)(OB[3x6])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(B[3x6]N[5a,6,6]3)(SC[6a]OO)	S(C[6a]C[6a]2)(OB[3x6])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,1|H<1>,1|N<3>}	O(B[3x6]N[5a,6,6]3)(SC[6a]OO)	104.6410	0.000	1	102.2133	4.348	4	102.2133	4.348	4	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	B[3x6]-4:S-4:	S(C[6a]C[6a]2)(OB[3x6])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(B[3x6]N[5a,6,6]3)(SC[6a]OO)	S(C[6a]C[6a]2)(OB[3x6])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(B[3x6]N[5a,6,6]3)(SC[6a]OO)	101.4040	1.610	3	102.2133	4.348	4	102.2133	4.348	4	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(CC[3,6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(CC[3,6]HH)(SC[6a]OO)	104.6230	0.000	1	104.6230	0.000	1	103.5591	2.678	14	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(CC[3x6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(CC[3x6]HH)(SC[6a]OO)	104.6510	0.000	1	104.6510	0.000	1	103.5591	2.678	14	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(CC[5,5]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(CC[5,5]CH)(SC[6a]OO)	103.5680	0.000	1	103.5680	0.000	1	103.5591	2.678	14	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(CC[5,6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(CC[5,6]HH)(SC[6a]OO)	102.9011	2.705	5	102.9011	7.317	5	103.5591	2.678	14	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(CC[6,6]C[6a]H)(SC[6a]OO)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(CC[6,6]C[6a]H)(SC[6a]OO)	103.5265	0.503	2	103.5265	0.253	2	103.5591	2.678	14	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(CC[6a]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]CH)(SC[6a]OO)	103.3330	0.000	1	103.7240	0.115	3	103.5591	2.678	14	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(CC[6a]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(CC[6a]CH)(SC[6a]OO)	103.9195	0.023	2	103.7240	0.115	3	103.5591	2.678	14	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(CC[6a]HH)(SC[6a]OO)	104.2550	0.000	1	104.2550	0.000	1	103.5591	2.678	14	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,5,6]-4:S-4:	S(C[6a]C[6a]2)(OC[5,5,6])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[5,5,6])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(SC[6a]OO)	102.8120	0.000	1	102.8120	0.000	1	102.8120	0.000	1	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:	S(C[6a]C[6a]2)(OC[5])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[5]C[5,5]C[5]H)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[5])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[5]C[5,5]C[5]H)(SC[6a]OO)	103.6483	0.711	4	103.6483	0.505	4	103.5783	0.262	10	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:	S(C[6a]C[6a]2)(OC[5])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[5]C[5]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[5])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[5]C[5]2H)(SC[6a]OO)	103.5317	0.403	6	103.5317	0.162	6	103.5783	0.262	10	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:S-4:	S(C[6a]C[6a]2)(OC[6,6])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6,6]C[3x6]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6,6])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[6,6]C[3x6]2H)(SC[6a]OO)	103.2671	1.516	7	103.2671	2.298	7	103.3180	1.991	8	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:S-4:	S(C[6a]C[6a]2)(OC[6,6])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6,6]C[5,3x6]C[6,6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6,6])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[6,6]C[5,3x6]C[6,6]H)(SC[6a]OO)	103.6740	0.000	1	103.6740	0.000	1	103.3180	1.991	8	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(OC[6])(O)2	C[6a](C[6a]C[6a]C)2(SO3)	O(C[6]C[6]2Mo)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6])(O)2	C[6a](C[6a]C[6a]C)2(SO3){1|C<3>,2|H<1>}	O(C[6]C[6]2Mo)(SC[6a]OO)	97.1049	0.000	1	97.1049	0.000	1	103.2174	2.659	40	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(OC[6])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	O(C[6]C[6]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3){1|C<3>,1|H<1>,1|N<3>}	O(C[6]C[6]2H)(SC[6a]OO)	105.8740	0.000	1	105.8740	0.000	1	103.2174	2.659	40	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(OC[6])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6]C[5,6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[6]C[5,6]C[6]H)(SC[6a]OO)	103.0870	0.288	2	103.0870	0.083	2	103.2174	2.659	40	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(OC[6])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6]C[6,6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[6]C[6,6]C[6]H)(SC[6a]OO)	101.7221	2.543	5	101.7221	6.466	5	103.2174	2.659	40	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(OC[6])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(C[6]C[6]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(C[6]C[6]2H)(SC[6a]OO)	103.5785	0.776	31	103.5785	0.602	31	103.2174	2.659	40	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	Ga[6]-4:S-4:	S(C[6a]C[6a]2)(OGa[6])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(Ga[6]N[6]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(OGa[6])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(Ga[6]N[6]2H)(SC[6a]OO)	101.8490	0.000	1	101.8490	0.000	1	101.8490	0.000	1	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SO3)	O(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)(CH3)	103.7865	0.752	2	103.7865	0.565	2	103.6431	1.549	127	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)(CCCH)	103.5524	1.433	13	103.5524	2.053	13	103.6431	1.549	127	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)(CCHH)	103.7163	1.013	68	103.7163	1.027	68	103.6431	1.549	127	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)(CC[3]CH)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)(CC[3]CH)	105.1830	0.272	2	105.1830	0.074	2	103.6431	1.549	127	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)(CC[5]HH)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)(CC[5]HH)	103.7244	1.151	24	103.7244	1.325	24	103.6431	1.549	127	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)(CC[6]CH)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)(CC[6]CH)	103.8970	0.697	2	103.8970	0.486	2	103.6431	1.549	127	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)(CC[6]HH)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)(CC[6]HH)	103.0412	1.979	16	103.0412	3.915	16	103.6431	1.549	127	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	Si-4:S-4:	S(C[6a]C[6a]2)(OSi)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SiC[6a]2Si)(SC[6a]OO)	S(C[6a]C[6a]2)(OSi)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SiC[6a]2Si)(SC[6a]OO)	101.2290	0.000	1	101.2290	0.000	1	101.2290	0.000	1	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-1:P-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(OC)(O)(P)	C[6a](C[6a]C[6a]H)2(SOOP)	O(SC[6a]OP)(CCHH)	S(C[6a]C[6a]2)(OC)(O)(P)	C[6a](C[6a]C[6a]H)2(SOOP){1|C<3>,2|H<1>}	O(SC[6a]OP)(CCHH)	104.2400	0.000	1	104.2400	0.000	1	104.2400	0.000	1	103.4655	2.025	209	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:1:	3:3:4:	5:4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	I[5]-5:S-4:	S(C[6a]C[6a]2)(OI[5])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(I[5]C[5,6a]O[5]OO)(SC[6a]OO)	S(C[6a]C[6a]2)(OI[5])(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(I[5]C[5,6a]O[5]OO)(SC[6a]OO)	105.1290	0.000	1	105.1290	0.000	1	105.1290	0.000	1	105.1290	0.000	1	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:2:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:B-4:	S(C[6a]C[6a]2)(OPd)(OB)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	O(SC[6a]OO)(BC[6a]3)	S(C[6a]C[6a]2)(OPd)(OB)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)(BC[6a]3)	105.0060	0.000	1	105.0060	0.000	1	103.5175	4.431	2	103.5175	4.431	2	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:2:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:B-4:	S(C[6a]C[6a]2)(OPd)(OB)(O)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)(BC[6a]3)	S(C[6a]C[6a]2)(OPd)(OB)(O)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SO3){1|C<4>,2|C<3>,2|H<1>}	O(SC[6a]OO)(BC[6a]3)	102.0290	0.000	1	102.0290	0.000	1	103.5175	4.431	2	103.5175	4.431	2	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:3:2:1:	3:3:4:	4:1:	C[6a]-3:N[3]-3:O-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:	S(C[6a]C[6a]2)(N[3]C[3]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	O(SC[6a]N[3]O)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	O(SC[6a]N[3]O)(H)	109.0240	0.000	1	109.0240	0.000	1	109.0240	0.000	1	109.0240	0.000	1	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:3:4:2:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)2(CC3)(OC)	C[6a](C[6a]C[6a]H)2(SC[6a]CO)	O(SC[6a]2C)(CC[5]HH)	S(C[6a]C[6a]2)2(CC3)(OC)	C[6a](C[6a]C[6a]H)2(SC[6a]CO){1|C<3>,2|H<1>}	O(SC[6a]2C)(CC[5]HH)	108.8600	1.119	2	108.8600	1.251	2	108.8600	1.251	2	108.8600	1.251	2	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:4:3:2:	3:3:4:	4:1:	C[6a]-3:C-4:N-3:O-2:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:	S(C[6a]C[6a]2)(CC[6a]HH)(NCH)(OH)	C[6a](C[6a]C[6a]H)2(SCNO)	O(SC[6a]CN)(H)	S(C[6a]C[6a]2)(CC[6a]HH)(NCH)(OH)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	O(SC[6a]CN)(H)	109.5130	0.000	2	109.5130	0.000	2	109.5130	0.000	2	109.5130	0.000	2	103.6520	3.317	231	103.6520	3.317	231
952	643	893	0:SP3_SP2_SP3	S	C[6a]	O	4:3:2:2:	3:3:4:	4:1:	C-4:C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(OH)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)(H)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(OH)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)(H)	108.4000	0.783	2	108.4000	0.614	2	108.4000	0.614	2	108.4000	0.614	2	103.6520	3.317	231	103.6520	3.317	231
952	643	901	0:SP3_SP1_SP2	S	C[6a]	N	3:1:1:1:	3:3:4:	4:	C[6a]-3:N-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)	S(C[6a]C[6a]2)(N)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)	106.7570	0.000	1	106.7570	0.000	1	106.7570	0.000	1	106.7570	0.000	1	111.1488	37.423	4	111.1488	37.423	4
952	643	901	0:SP3_SP1_SP2	S	C[6a]	N	3:3:2:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:N-2:N-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(NS)(N)	C[6a](C[6a]C[6a]H)2(SC[6a]NN)	N(SC[6a]2N)	S(C[6a]C[6a]2)2(NS)(N)	C[6a](C[6a]C[6a]H)2(SC[6a]NN){1|C<3>,2|H<1>}	N(SC[6a]2N)	116.3930	0.898	2	116.3930	0.806	2	116.3930	0.806	2	116.3930	0.806	2	111.1488	37.423	4	111.1488	37.423	4
952	643	901	0:SP3_SP1_SP2	S	C[6a]	N	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:N-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCFF)(N)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	N(SC[6a]CO)	S(C[6a]C[6a]2)(CCFF)(N)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	N(SC[6a]CO)	105.0520	0.000	1	105.0520	0.000	1	105.0520	0.000	1	105.0520	0.000	1	111.1488	37.423	4	111.1488	37.423	4
952	643	909	0:SP3_SP2_SP2	S	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(SC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SOOS)	S(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(SC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SOOS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a]OO)	106.3407	0.467	3	106.3407	0.218	3	106.3407	0.218	3	106.3407	0.218	3	106.3407	0.218	3	106.3407	0.218	3
952	643	909	0:SP3_SP2_SP3	S	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a,6a]C[6a])(SC)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SOOS)	S(SC[6a]OO)(CF3)	S(C[6a]C[6a,6a]C[6a])(SC)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SOOS){1|H<1>,3|C<3>}	S(SC[6a]OO)(CF3)	105.1710	0.000	1	105.1710	0.000	1	105.1710	0.000	1	105.8492	0.512	5	105.8492	0.512	5	105.8492	0.512	5
952	643	909	0:SP3_SP2_SP3	S	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:	S(C[6a]C[6a]2)(SC)(O)2	C[6a](C[6a]C[6a]H)2(SOOS)	S(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(SC)(O)2	C[6a](C[6a]C[6a]H)2(SOOS){1|C<3>,2|H<1>}	S(CC[6a]HH)(SC[6a]OO)	106.5400	0.000	1	106.5400	0.000	1	106.5400	0.000	1	105.8492	0.512	5	105.8492	0.512	5	105.8492	0.512	5
952	643	909	0:SP3_SP2_SP3	S	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(SC[6])(O)2	C[6a](C[6a]C[6a]H)2(SOOS)	S(C[6]C[6]O[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(SC[6])(O)2	C[6a](C[6a]C[6a]H)2(SOOS){1|C<3>,2|H<1>}	S(C[6]C[6]O[6]H)(SC[6a]OO)	106.2750	0.000	2	106.2750	0.000	2	106.2750	0.000	2	105.8492	0.512	5	105.8492	0.512	5	105.8492	0.512	5
952	643	909	0:SP3_SP2_SP3	S	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(SC)(O)2	C[6a](C[6a]C[6a]H)2(SOOS)	S(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(SC)(O)2	C[6a](C[6a]C[6a]H)2(SOOS){1|C<3>,2|H<1>}	S(SC[6a]OO)(CCHH)	104.9850	0.000	1	104.9850	0.000	1	104.9850	0.000	1	105.8492	0.512	5	105.8492	0.512	5	105.8492	0.512	5
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-3:S-4:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(CC[5a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(CC[5a]C[6a])(SC[6a]OO)(H)	107.2850	0.000	1	107.2850	0.000	1	105.5645	5.920	2	104.5770	4.206	21	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-3:S-4:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(CC[6a]N[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(CC[6a]N[5a])(SC[6a]OO)(H)	103.8440	0.000	1	103.8440	0.000	1	105.5645	5.920	2	104.5770	4.206	21	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:H-1:	S(C[6a]C[6a]2)(CC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[5]C[5,6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(CC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[5]C[5,6a]2)(SC[6a]OO)(H)	103.5403	2.049	7	103.5403	4.200	7	104.7645	4.157	16	104.5770	4.206	21	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:H-1:	S(C[6a]C[6a]2)(CC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[5]C[5,6a]N[5])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(CC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[5]C[5,6a]N[5])(SC[6a]OO)(H)	106.1464	1.423	7	106.1464	2.026	7	104.7645	4.157	16	104.5770	4.206	21	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:H-1:	S(C[6a]C[6a]2)(CC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[5]C[5]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(CC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[5]C[5]2)(SC[6a]OO)(H)	103.6960	0.000	1	103.6960	0.000	1	104.7645	4.157	16	104.5770	4.206	21	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:H-1:	S(C[6a]C[6a]2)(CC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[5]C[5]N[5])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(CC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[5]C[5]N[5])(SC[6a]OO)(H)	104.7290	0.000	1	104.7290	0.000	1	104.7645	4.157	16	104.5770	4.206	21	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:H-1:	S(C[6a]C[6a]2)(CC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6]C[5a,6]C[6])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(CC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6]C[5a,6]C[6])(SC[6a]OO)(H)	103.7010	1.189	2	103.7010	1.415	2	102.9190	2.542	3	104.5770	4.206	21	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:H-1:	S(C[6a]C[6a]2)(CC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6]N[6]S[6])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(CC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6]N[6]S[6])(SC[6a]OO)(H)	101.3550	0.000	1	101.3550	0.000	1	102.9190	2.542	3	104.5770	4.206	21	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-2:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a]OO)(CC)	102.5460	0.000	1	102.5460	0.000	1	102.5460	0.000	1	105.1075	13.123	2	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:N-2:	S(C[6a]C[6a]2)(CC[6a]N)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6a]C[6a]2)(SC[6a]OO)(NO)	S(C[6a]C[6a]2)(CC[6a]N)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a]OO)(NO)	107.6690	0.000	1	107.6690	0.000	1	107.6690	0.000	1	105.1075	13.123	2	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6]C[6]2)(SC[6a]OO)(CCP)	S(C[6a]C[6a]2)(CC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6]C[6]2)(SC[6a]OO)(CCP)	108.4130	0.000	1	108.4130	0.000	1	108.4130	0.000	1	104.9433	3.977	23	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(CC[6a]H)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(CC[6a]H)	105.2200	0.000	1	105.2200	0.000	1	104.7856	3.567	22	104.9433	3.977	23	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(CC[6a]I)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(CC[6a]I)	107.1808	2.206	4	107.1808	4.866	4	104.7856	3.567	22	104.9433	3.977	23	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(CC[6a]Se)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(CC[6a]Se)	106.3800	0.000	1	106.3800	0.000	1	104.7856	3.567	22	104.9433	3.977	23	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)	104.0640	0.000	1	104.0640	0.000	1	104.7856	3.567	22	104.9433	3.977	23	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6a]C[6a]2)(SC[6a]OO)(CCI)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a]OO)(CCI)	103.5010	0.000	1	103.5010	0.000	1	104.7856	3.567	22	104.9433	3.977	23	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]Br)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]Br)	105.1290	0.000	1	105.1290	0.000	1	104.7856	3.567	22	104.9433	3.977	23	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]C)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]C)	105.5330	0.000	1	105.5330	0.000	1	104.7856	3.567	22	104.9433	3.977	23	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]H)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]H)	104.6588	1.058	5	104.6588	1.119	5	104.7856	3.567	22	104.9433	3.977	23	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]N)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]N)	104.1470	0.000	1	104.1470	0.000	1	104.7856	3.567	22	104.9433	3.977	23	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	100.8380	0.000	1	100.8380	0.000	1	104.7856	3.567	22	104.9433	3.977	23	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]Se)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]Se)	105.0390	0.000	1	105.0390	0.000	1	104.7856	3.567	22	104.9433	3.977	23	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6a]C[6a]2)(SC[6a]OO)(CHH)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a]OO)(CHH)	103.6300	0.000	1	103.6300	0.000	1	104.7856	3.567	22	104.9433	3.977	23	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6a]C[6a]2)(SC[6a]OO)(CHN)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a]OO)(CHN)	104.4090	0.000	1	104.4090	0.000	1	104.7856	3.567	22	104.9433	3.977	23	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[6a]C[6a]2)(SC[6a]OO)(CHS)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a]OO)(CHS)	102.6880	0.942	2	102.6880	0.887	2	104.7856	3.567	22	104.9433	3.977	23	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3]-3:C-4:S-4:	S(C[6a]C[6a]2)(CC[3]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(C[3]C[3]2)(CC[6a]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(CC[3]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(C[3]C[3]2)(CC[6a]CH)(SC[6a]OO)	106.6520	0.000	1	106.6520	0.000	1	106.6520	0.000	1	108.3990	2.291	3	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[6]-3:S-4:S-4:	S(C[6a]C[6a]2)(CN[6]S)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(N[6]C[6]2)(SC[6a]OO)2	S(C[6a]C[6a]2)(CN[6]S)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(N[6]C[6]2)(SC[6a]OO)2	109.2725	0.064	2	109.2725	0.004	2	109.2725	0.004	2	108.3990	2.291	3	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:2:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-2:C-3:	S(C[6a]C[6a]2)(CCS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CCS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(SC[6a])(CHN)	106.6220	0.602	2	106.6220	0.363	2	106.6220	0.363	2	106.6220	0.363	2	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a,6a]C[6a])(CCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCOO)	C(SC[6a]OO)(CCC)(H)	S(C[6a]C[6a,6a]C[6a])(CCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCOO){1|N<2>,2|C<3>,2|H<1>}	C(SC[6a]OO)(CCC)(H)	102.3170	0.000	1	102.3170	0.000	1	102.3170	0.000	1	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO)	C(SC[6a]OO)(CC[6a]H)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO){1|H<1>,2|C<3>}	C(SC[6a]OO)(CC[6a]H)(H)	103.7370	0.000	1	103.7370	0.000	1	104.4413	2.621	48	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO)	C(SC[6a]OO)(CCC)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CCC)(H)	102.4820	0.000	1	102.4820	0.000	1	104.4413	2.621	48	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CCH)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|Br<1>,1|C<3>,1|H<1>}	C(SC[6a]OO)(CCH)(H)	102.1660	0.000	1	103.6970	1.919	13	104.4413	2.621	48	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CCH)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CCH)(H)	103.8246	1.365	12	103.6970	1.919	13	104.4413	2.621	48	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CCN)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CCN)(H)	104.2705	0.910	2	104.2705	0.828	2	104.4413	2.621	48	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[3]Se)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[3]Se)(H)	105.9360	0.000	1	105.9360	0.000	1	104.4413	2.621	48	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[6]H)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6]H)(H)	104.9780	0.000	1	104.9780	0.000	1	104.4413	2.621	48	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[6a]Cl)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6a]Cl)(H)	104.2967	0.948	3	104.2967	0.898	3	104.4413	2.621	48	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[6a]H)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6a]H)(H)	104.2669	0.943	11	104.2669	0.890	11	104.4413	2.621	48	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[6a]I)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6a]I)(H)	105.1370	3.749	2	105.1370	14.056	2	104.4413	2.621	48	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[6a]N)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6a]N)(H)	103.8550	2.584	2	103.8550	6.676	2	104.4413	2.621	48	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[6a]O)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6a]O)(H)	107.8370	0.000	1	107.8370	0.000	1	104.4413	2.621	48	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[6a]S)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6a]S)(H)	104.3543	3.122	3	104.3543	9.749	3	104.4413	2.621	48	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[6a]Se)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6a]Se)(H)	105.1180	0.174	2	105.1180	0.030	2	104.4413	2.621	48	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CHH)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CHH)(H)	104.6390	0.000	1	104.6390	0.000	1	104.4413	2.621	48	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CHN)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CHN)(H)	106.4690	0.660	2	106.4690	0.436	2	104.4413	2.621	48	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CPdH)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CPdH)(H)	105.2610	0.000	1	105.2610	0.000	1	104.4413	2.621	48	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CSeC)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CSeC)(H)	107.6630	0.000	1	107.6630	0.000	1	104.4413	2.621	48	104.3979	2.659	49	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-2:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SCOO)	C(SC[6a]OO)(CNS)(CN)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CNS)(CN)	105.5635	1.036	2	105.5635	1.073	2	104.8918	1.338	14	105.1334	1.674	21	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-2:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CHO)(CN)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CHO)(CN)	102.7700	0.000	1	102.7700	0.000	1	104.8918	1.338	14	105.1334	1.674	21	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-2:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CNS)(CN)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CNS)(CN)	104.9625	1.042	11	104.9625	1.086	11	104.8918	1.338	14	105.1334	1.674	21	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:N-2:	S(C[6a]C[6a]2)(CCN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CCN)(NN)	S(C[6a]C[6a]2)(CCN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CCN)(NN)	105.3800	0.000	1	105.3800	0.000	1	105.6166	2.272	7	105.1334	1.674	21	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:N-2:	S(C[6a]C[6a]2)(CCN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[6a]O)(NN)	S(C[6a]C[6a]2)(CCN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6a]O)(NN)	105.6560	1.647	6	105.6560	2.713	6	105.6166	2.272	7	105.1334	1.674	21	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CCH)(CCO)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CCH)(CCO)	105.5685	0.087	2	105.5685	0.008	2	105.8179	1.412	15	105.8179	1.412	15	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CCH)(COO)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CCH)(COO)	105.9855	1.576	2	105.9855	2.484	2	105.8179	1.412	15	105.8179	1.412	15	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[6a]2)(CCN)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6a]2)(CCN)	104.9690	0.185	2	104.9690	0.034	2	105.8179	1.412	15	105.8179	1.412	15	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[6a]H)(CCO)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6a]H)(CCO)	106.9470	0.000	1	106.9470	0.000	1	105.8179	1.412	15	105.8179	1.412	15	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[6a]H)(CC[6a]O)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6a]H)(CC[6a]O)	104.8937	1.299	3	104.8937	1.688	3	105.8179	1.412	15	105.8179	1.412	15	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[6a]I)(CC[6a]O)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6a]I)(CC[6a]O)	107.2370	0.000	1	107.2370	0.000	1	105.8179	1.412	15	105.8179	1.412	15	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[6a]Se)(COO)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6a]Se)(COO)	107.1070	0.000	2	107.1070	0.000	2	105.8179	1.412	15	105.8179	1.412	15	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CClC)(COO)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CClC)(COO)	104.3570	0.000	1	104.3570	0.000	1	105.8179	1.412	15	105.8179	1.412	15	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CN[6]H)(CNO)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CN[6]H)(CNO)	106.7860	0.000	1	106.7860	0.000	1	105.8179	1.412	15	105.8179	1.412	15	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[6a]C)(CCHH)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6a]C)(CCHH)	106.9342	0.650	4	106.9342	0.423	4	106.9882	0.366	6	106.9882	0.366	6	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[6a]O)(CH3)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6a]O)(CH3)	107.6090	0.000	1	107.6090	0.000	1	106.9882	0.366	6	106.9882	0.366	6	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[6a]Se)(CCHH)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6a]Se)(CCHH)	106.5830	0.000	1	106.5830	0.000	1	106.9882	0.366	6	106.9882	0.366	6	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(CC[5a]CH)(SC[6a]OO)(CHN)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(CC[5a]CH)(SC[6a]OO)(CHN)	104.3530	0.000	1	104.3530	0.000	1	103.7935	0.626	2	104.7126	2.291	24	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(CN[5a]CH)(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(CN[5a]CH)(SC[6a]OO)(CCH)	103.2340	0.000	1	103.2340	0.000	1	103.7935	0.626	2	104.7126	2.291	24	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CCCH)(CCH)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CCCH)(CCH)	104.9323	1.693	17	104.9323	2.866	17	104.8165	2.544	20	104.7126	2.291	24	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CCHH)(CCH)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CCHH)(CCH)	103.7440	0.000	1	103.7440	0.000	1	104.8165	2.544	20	104.7126	2.291	24	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CCHH)(CHH)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CCHH)(CHH)	104.3680	0.836	2	104.3680	0.699	2	104.8165	2.544	20	104.7126	2.291	24	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-3:	S(C[6a]C[6a]2)(CCS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)2(CC[6a]H)	S(C[6a]C[6a]2)(CCS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)2(CC[6a]H)	104.5935	1.346	2	104.5935	1.811	2	104.5935	1.811	2	104.7126	2.291	24	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	C(SC[6a]NO)(CCC)(H)	S(C[6a]C[6a]2)(CCH)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	C(SC[6a]NO)(CCC)(H)	104.4090	2.520	3	104.4090	6.348	3	104.7727	2.873	6	104.7727	2.873	6	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	C(SC[6a]NO)(CC[6a]2)(H)	S(C[6a]C[6a]2)(CCH)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	C(SC[6a]NO)(CC[6a]2)(H)	105.8550	0.000	1	105.8550	0.000	1	104.7727	2.873	6	104.7727	2.873	6	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	C(SC[6a]NO)(CCH)(H)	S(C[6a]C[6a]2)(CCH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	C(SC[6a]NO)(CCH)(H)	105.0020	0.000	1	105.0020	0.000	1	104.7727	2.873	6	104.7727	2.873	6	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	C(SC[6a]NO)(CHH)(H)	S(C[6a]C[6a]2)(CCH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	C(SC[6a]NO)(CHH)(H)	104.5520	0.000	1	104.5520	0.000	1	104.7727	2.873	6	104.7727	2.873	6	104.9793	3.146	174	104.9793	3.146	174
952	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:2:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:Si-4:C-3:	S(C[6a]C[6a]2)(CSiC)(NS)(O)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SCNO)	C(SC[6a]NO)(SiC3)(CCH)	S(C[6a]C[6a]2)(CSiC)(NS)(O)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SCNO){1|C<3>,2|H<1>}	C(SC[6a]NO)(SiC3)(CCH)	106.8480	0.397	2	106.8480	0.158	2	106.8480	0.158	2	106.8480	0.158	2	104.9793	3.146	174	104.9793	3.146	174
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:2:4:	4:2:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:I-2:	S(C[6a]C[6a]N[6a])(NI)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	N(SC[6a]OO)(IC[6a])	S(C[6a]C[6a]N[6a])(NI)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(IC[6a])	104.8700	0.000	1	104.8700	0.000	1	104.8700	0.000	1	104.8700	0.000	1	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:2:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:C-3:	S(C[6a]C[6a]N[6a])(NC)(O)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SNOO)	N(SC[6a]OO)(CNO)	S(C[6a]C[6a]N[6a])(NC)(O)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CNO)	103.5380	0.611	2	103.5380	0.373	2	102.7147	2.220	3	102.7147	2.220	3	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:2:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:C-3:	S(C[6a]C[6a]N[6a])(NC)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	N(SC[6a]OO)(CC[6]C)	S(C[6a]C[6a]N[6a])(NC)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(SC[6a]OO)(CC[6]C)	101.0680	0.000	1	101.0680	0.000	1	102.7147	2.220	3	102.7147	2.220	3	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[4]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(NC[4])(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(C[4]C[4]2)(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(NC[4])(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(C[4]C[4]2)(SC[6a]OO)	100.1020	0.000	1	100.1020	0.000	1	100.1020	0.000	1	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(NC[5])(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(C[5]N[5]S[5])(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(NC[5])(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(C[5]N[5]S[5])(SC[6a]OO)	105.2980	0.000	1	105.2980	0.000	1	105.2980	0.000	1	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-3:S-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5a]N[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5a]N[6])(SC[6a]OO)	107.6050	0.000	1	107.6050	0.000	1	107.6050	0.000	1	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[4,6]-3:S-4:	S(C[6a]C[6a]2)(NC[4,6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[4,6]C[4,6,6]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[4,6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[4,6]C[4,6,6]2)(SC[6a]OO)	99.9783	0.089	2	99.9783	0.008	2	99.9783	0.008	2	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[4]-3:S-4:	S(C[6a]C[6a]2)(NC[4])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[4]C[4,5]C[4])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[4])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[4]C[4,5]C[4])(SC[6a]OO)	99.7335	0.000	1	99.7335	0.000	1	102.4443	4.093	5	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[4]-3:S-4:	S(C[6a]C[6a]2)(NC[4])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[4]C[4]N[4])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[4])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[4]C[4]N[4])(SC[6a]OO)	103.1220	1.548	4	103.1220	2.396	4	102.4443	4.093	5	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO)	N(C[5]N[5]S[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>}	N(C[5]N[5]S[5])(SC[6a]OO)	105.7920	0.000	1	105.7920	0.000	1	104.2674	6.370	148	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]Cl)2(SNOO)	N(C[5]N[5]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]Cl)2(SNOO){1|C<3>,2|H<1>}	N(C[5]N[5]2)(SC[6a]OO)	102.0830	0.000	1	102.0830	0.000	1	104.2674	6.370	148	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[3,5]N[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[3,5]N[5])(SC[6a]OO)	100.7154	1.108	6	100.7154	1.228	6	104.2674	6.370	148	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[4,5]N[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[4,5]N[5])(SC[6a]OO)	103.3430	0.000	1	103.3430	0.000	1	104.2674	6.370	148	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,5]N[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,5]N[5])(SC[6a]OO)	100.5695	1.698	6	100.5695	2.884	6	104.2674	6.370	148	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,5]O[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,5]O[5])(SC[6a]OO)	101.4020	0.000	1	101.4020	0.000	1	104.2674	6.370	148	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,5a]C[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,5a]C[5])(SC[6a]OO)	99.3072	0.000	1	99.3072	0.000	1	104.2674	6.370	148	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,6a]C[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5])(SC[6a]OO)	99.9717	0.000	1	99.9717	0.000	1	104.2674	6.370	148	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,6a]O[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,6a]O[5])(SC[6a]OO)	106.1160	1.584	3	106.1160	2.508	3	104.2674	6.370	148	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]2)(SC[6a]OO)	102.7480	2.353	2	102.7480	5.538	2	104.2674	6.370	148	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]N[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]N[5])(SC[6a]OO)	101.5268	2.789	16	101.5268	7.778	16	104.2674	6.370	148	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]O[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]O[5])(SC[6a]OO)	106.1490	0.000	1	106.1490	0.000	1	104.2674	6.370	148	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]N[5,5]C[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]N[5,5]C[5])(SC[6a]OO)	102.9072	1.257	9	102.9072	1.581	9	104.2674	6.370	148	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]N[5,5]O[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]N[5,5]O[5])(SC[6a]OO)	100.2880	0.000	1	100.2880	0.000	1	104.2674	6.370	148	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]N[5,6]O[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]N[5,6]O[5])(SC[6a]OO)	99.7108	0.000	1	99.7108	0.000	1	104.2674	6.370	148	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]N[5]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]N[5]2)(SC[6a]OO)	100.2116	1.238	2	100.2116	1.533	2	104.2674	6.370	148	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]N[5]O[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]N[5]O[5])(SC[6a]OO)	107.2140	0.000	1	107.2140	0.000	1	104.2674	6.370	148	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]N[5]S[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]N[5]S[5])(SC[6a]OO)	105.5717	1.329	94	105.5717	1.766	94	104.2674	6.370	148	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:	S(C[6a]C[6a]2)(NC[5a])(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a])(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)	108.5700	0.000	1	108.5700	0.000	1	106.4008	6.663	25	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:	S(C[6a]C[6a]2)(NC[5a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)	107.7530	0.000	1	107.7530	0.000	1	106.4008	6.663	25	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:	S(C[6a]C[6a]2)(NC[5a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]2)(SC[6a]OO)	106.8385	0.124	2	106.8385	0.015	2	106.4008	6.663	25	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:	S(C[6a]C[6a]2)(NC[5a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)	104.8721	3.353	10	104.8721	11.240	10	106.4008	6.663	25	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:	S(C[6a]C[6a]2)(NC[5a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]O[5a])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]O[5a])(SC[6a]OO)	106.8810	1.928	3	106.8810	3.718	3	106.4008	6.663	25	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:	S(C[6a]C[6a]2)(NC[5a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]N[5a]S[5a])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]N[5a]S[5a])(SC[6a]OO)	107.5821	1.144	8	107.5821	1.308	8	106.4008	6.663	25	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]C)(SNOO)	N(C[6]N[6]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]C)(SNOO){1|C<3>,2|C<4>}	N(C[6]N[6]2)(SC[6a]OO)	104.0480	0.000	1	104.0480	0.000	1	106.0661	9.907	100	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(C[6]C[6]N[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]N[6])(SC[6a]OO)	108.5790	0.000	1	108.5790	0.000	1	106.0661	9.907	100	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(C[6]C[6]N[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]N[6])(SC[6a]OO)	107.4667	0.920	3	107.4667	0.847	3	106.0661	9.907	100	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(C[6]C[6]N[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]N[6])(SC[6a]OO)	108.0710	0.000	1	108.0710	0.000	1	106.0661	9.907	100	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[6]C[6]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2)(SC[6a]OO)	107.1440	1.277	5	107.1440	1.631	5	106.0661	9.907	100	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[3,6]C[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[3,6]C[6])(SC[6a]OO)	100.6110	0.690	2	100.6110	0.476	2	106.0661	9.907	100	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[3,6]O[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[3,6]O[6])(SC[6a]OO)	102.6264	3.615	3	102.6264	13.070	3	106.0661	9.907	100	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[5a,6]C[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[5a,6]C[6])(SC[6a]OO)	100.2830	0.000	1	100.2830	0.000	1	106.0661	9.907	100	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6,6a]O[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6,6a]O[6])(SC[6a]OO)	105.0643	5.250	3	105.0643	27.566	3	106.0661	9.907	100	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2)(SC[6a]OO)	105.0398	3.834	5	105.0398	14.697	5	106.0661	9.907	100	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]N[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(C[6]C[6]N[6])(SC[6a]OO)	108.6330	0.000	1	105.7128	5.446	47	106.0661	9.907	100	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]N[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]N[6])(SC[6a]OO)	105.6493	2.318	46	105.7128	5.446	47	106.0661	9.907	100	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]O[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]O[6])(SC[6a]OO)	101.6418	3.289	5	101.6418	10.820	5	106.0661	9.907	100	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]N[6]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]N[6]2)(SC[6a]OO)	108.7524	2.192	23	108.7524	4.805	23	106.0661	9.907	100	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)	107.7535	1.862	2	107.7535	3.466	2	107.6203	2.363	76	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)	109.3300	0.000	1	109.3300	0.000	1	107.6203	2.363	76	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	N(C[6a]C[6a]N[6a])(SC[6a]OO)	104.9890	0.000	1	104.9890	0.000	1	107.6203	2.363	76	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)	106.1175	3.171	2	106.1175	10.058	2	107.6203	2.363	76	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)	108.4913	1.513	3	108.4913	2.288	3	107.6203	2.363	76	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[5,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[5,6a]C[6a])(SC[6a]OO)	107.3150	0.000	1	107.3150	0.000	1	107.6203	2.363	76	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)	105.4600	0.000	1	105.4600	0.000	1	107.6203	2.363	76	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|F<1>,1|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)	107.0390	0.000	1	107.3574	2.230	27	107.6203	2.363	76	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|O<2>}	N(C[6a]C[6a]2)(SC[6a]OO)	108.2880	0.000	1	107.3574	2.230	27	107.6203	2.363	76	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|C<4>}	N(C[6a]C[6a]2)(SC[6a]OO)	105.3020	0.000	1	107.3574	2.230	27	107.6203	2.363	76	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)	107.4175	1.514	24	107.3574	2.230	27	107.6203	2.363	76	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]N[6a])(SC[6a]OO)	107.5774	1.170	9	107.5774	1.368	9	107.6203	2.363	76	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]N[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]N[6a]2)(SC[6a]OO)	107.9995	1.497	29	107.9995	2.241	29	107.6203	2.363	76	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[5]-3:S-4:	S(C[6a]C[6a]2)(NN[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(N[5]C[5]S[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NN[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(N[5]C[5]S[5])(SC[6a]OO)	106.8680	0.000	1	106.8680	0.000	1	106.8680	0.000	1	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[6]-3:S-4:	S(C[6a]C[6a]2)(NN[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(N[6]C[6]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NN[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(N[6]C[6]2)(SC[6a]OO)	107.1607	0.153	3	107.1607	0.023	3	107.1607	0.023	3	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[6a]-3:S-4:	S(C[6a]C[6a]2)(NN[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(N[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NN[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(N[6a]C[6a]2)(SC[6a]OO)	108.1840	0.000	1	108.1840	0.000	1	108.1840	0.000	1	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S[6]-3:S-4:	S(C[6a]C[6a]2)(NS[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(S[6]C[6,6a]N[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NS[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(S[6]C[6,6a]N[6])(SC[6a]OO)	102.2200	0.000	1	102.2200	0.000	1	103.7410	4.627	2	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S[6]-3:S-4:	S(C[6a]C[6a]2)(NS[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(S[6]C[6]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NS[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(S[6]C[6]2)(SC[6a]OO)	105.2620	0.000	1	105.2620	0.000	1	103.7410	4.627	2	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	Si-3:S-4:	S(C[6a]C[6a]2)(NSi)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SiC[6a]Ru)(SC[6a]OO)	S(C[6a]C[6a]2)(NSi)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SiC[6a]Ru)(SC[6a]OO)	102.8850	0.000	1	102.8850	0.000	1	102.8850	0.000	1	105.5843	8.370	367	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:1:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO)	N(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO){1|C<3>,1|H<1>,1|S<4>}	N(SC[6a]OO)(H)	108.1773	1.475	4	108.1773	2.177	4	107.9536	1.477	24	107.9536	1.477	24	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:1:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(H)	108.6330	0.000	1	108.6330	0.000	1	107.9536	1.477	24	107.9536	1.477	24	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:1:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(SC[6a]OO)(H)	106.7400	0.120	2	107.0288	0.120	4	107.9536	1.477	24	107.9536	1.477	24	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:1:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>}	N(SC[6a]OO)(H)	107.3175	0.111	2	107.0288	0.120	4	107.9536	1.477	24	107.9536	1.477	24	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:1:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	N(SC[6a]OO)(H)	108.7460	0.000	1	108.0953	1.620	15	107.9536	1.477	24	107.9536	1.477	24	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:1:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(H)	108.0848	1.354	13	108.0953	1.620	15	107.9536	1.477	24	107.9536	1.477	24	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:1:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|Cl<1>,1|C<3>,1|S<4>}	N(SC[6a]OO)(H)	107.5810	0.000	1	108.0953	1.620	15	107.9536	1.477	24	107.9536	1.477	24	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-2:	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(SNOO)	N(SC[6a]OO)(NN)	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(SNOO){1|H<1>,2|C<3>}	N(SC[6a]OO)(NN)	104.2580	0.000	1	104.2580	0.000	1	105.5090	4.238	20	105.5070	4.026	21	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-2:	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(NN)	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NN)	100.9990	0.000	1	100.9990	0.000	1	105.5090	4.238	20	105.5070	4.026	21	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-2:	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NC)	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC)	107.2233	0.848	9	107.2233	0.718	9	105.5090	4.238	20	105.5070	4.026	21	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-2:	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NC[5])	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC[5])	107.2660	0.000	1	107.2660	0.000	1	105.5090	4.238	20	105.5070	4.026	21	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-2:	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NC[6])	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC[6])	106.4200	0.000	1	106.4200	0.000	1	105.5090	4.238	20	105.5070	4.026	21	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-2:	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NN)	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NN)	103.7467	0.355	7	103.7467	0.126	7	105.5090	4.238	20	105.5070	4.026	21	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-2:	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(SN)	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(SN)	105.4680	0.000	1	105.4680	0.000	1	105.4680	0.000	1	105.5070	4.026	21	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a,6a]C[6a])(NC)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCC)	S(C[6a]C[6a,6a]C[6a])(NC)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(SC[6a]OO)(CCC)	107.1790	0.000	1	107.1790	0.000	1	107.1790	0.000	1	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CHN)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SNOO){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	N(SC[6a]OO)(CHN)	104.5805	0.244	2	104.5805	0.060	2	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CNN)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CNN)	101.0417	1.002	3	101.0417	1.004	3	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CSS)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	N(SC[6a]OO)(CSS)	106.8155	3.891	2	106.8155	15.142	2	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCC)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCC)	104.1330	2.592	2	104.1330	6.720	2	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCH)	103.5850	4.126	5	103.5850	17.022	5	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCN)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCN)	101.4868	2.584	27	101.4868	6.679	27	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCO)	102.9194	3.544	8	102.9194	12.558	8	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCS)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCS)	99.6152	0.000	1	99.6152	0.000	1	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5]H)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]H)	101.8100	0.000	1	101.8100	0.000	1	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5a]C)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5a]C)	99.9560	0.000	1	99.9560	0.000	1	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5a]H)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5a]H)	101.4377	0.772	3	101.4377	0.596	3	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5a]N)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5a]N)	102.8160	2.696	4	102.8160	7.267	4	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6]H)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6]H)	101.5003	2.643	2	101.5003	6.984	2	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6]O)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6]O)	108.2590	0.000	1	108.2590	0.000	1	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6a]C)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6a]C)	100.0401	1.301	3	100.0401	1.692	3	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6a]H)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6a]H)	101.5760	0.000	1	101.5760	0.000	1	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6a]N)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6a]N)	104.8583	1.312	3	104.8583	1.721	3	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6a]O)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6a]O)	102.5115	5.643	2	102.5115	31.847	2	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CHN)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CHN)	103.3290	0.000	1	103.3290	0.000	1	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CNN)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CNN)	104.7295	2.894	17	104.7295	8.376	17	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CNO)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CNO)	106.4865	0.991	8	106.4865	0.981	8	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CN[5]C)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CN[5]C)	104.8960	0.000	1	104.8960	0.000	1	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CN[6]C)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CN[6]C)	100.0630	0.088	2	100.0630	0.008	2	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CSS)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CSS)	105.0227	2.714	6	105.0227	7.366	6	103.1689	9.554	106	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-3:	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(SCC)	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(SCC)	107.6340	0.000	2	107.6340	0.000	2	106.7499	1.516	13	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-3:	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(SC[6a]C)	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(SC[6a]C)	107.0088	0.830	9	107.0088	0.688	9	106.7499	1.516	13	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-3:	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(SN[5]C)	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(SN[5]C)	104.7010	1.457	2	104.7010	2.122	2	106.7499	1.516	13	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:Se-3:	S(C[6a]C[6a]2)(NSe)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(SeC[6a]2)	S(C[6a]C[6a]2)(NSe)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(SeC[6a]2)	108.8080	0.000	1	108.8080	0.000	1	108.8080	0.000	1	103.6333	10.082	121	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C-4:S-4:	S(C[6a]C[6a,6a]C[6a])(NC)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO)	N(CC[6a]CH)(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(NC)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO){1|H<1>,3|C<3>}	N(CC[6a]CH)(SC[6a]OO)	106.8620	0.000	1	106.8620	0.000	1	106.8620	0.000	1	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(CC[6a]CP)(SC[6a]OO)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CP)(SC[6a]OO)	106.2070	0.000	1	106.2070	0.000	1	107.5224	0.594	7	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SNOO)	N(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SNOO){1|C<3>,1|H<1>}	N(CC[6a]HH)(SC[6a]OO)	106.9350	0.000	1	106.9350	0.000	1	107.5224	0.594	7	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]OO)	107.9030	0.438	5	107.9030	0.192	5	107.5224	0.594	7	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3x6]-4:S-4:	S(C[6a]C[6a]2)(NC[3x6])(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(C[3x6]C[6,6]3)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[3x6])(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(C[3x6]C[6,6]3)(SC[6a]OO)	105.7310	0.000	1	105.7310	0.000	1	107.9590	4.125	3	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3x6]-4:S-4:	S(C[6a]C[6a]2)(NC[3x6])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	N(C[3x6]C[6,6]3)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[3x6])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,2|H<1>}	N(C[3x6]C[6,6]3)(SC[6a]OO)	108.4390	0.000	1	108.4390	0.000	1	107.9590	4.125	3	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3x6]-4:S-4:	S(C[6a]C[6a]2)(NC[3x6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[3x6]C[6,6]3)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[3x6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[3x6]C[6,6]3)(SC[6a]OO)	109.7070	0.000	1	109.7070	0.000	1	107.9590	4.125	3	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[4,6]-4:S-4:	S(C[6a]C[6a]2)(NC[4,6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[4,6]C[4,6,6]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[4,6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[4,6]C[4,6,6]2H)(SC[6a]OO)	108.4920	0.000	1	108.4920	0.000	1	108.4920	0.000	1	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[5]C[5]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)	107.9790	0.000	1	107.9790	0.000	1	108.4403	0.609	3	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,5]C[5]H)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,5]C[5]H)(SC[6a]OO)	109.3410	0.000	1	109.3410	0.000	1	108.4403	0.609	3	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)	108.0010	0.000	1	108.0010	0.000	1	108.4403	0.609	3	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)	110.8120	0.000	1	110.8120	0.000	1	108.1795	1.798	11	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)	107.9130	0.640	3	107.9130	0.409	3	108.1795	1.798	11	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2C)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2C)(SC[6a]OO)	108.3166	0.717	5	108.3166	0.514	5	108.1795	1.798	11	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)	105.3880	0.000	1	105.3880	0.000	1	108.1795	1.798	11	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]N[5a,6]C[5,6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]N[5a,6]C[5,6]H)(SC[6a]OO)	108.4520	0.000	1	108.4520	0.000	1	108.1795	1.798	11	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[6]-4:S-4:	S(C[6a]C[6a]2)(NN[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(N[6]C[6]2C)(SC[6a]OO)	S(C[6a]C[6a]2)(NN[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(N[6]C[6]2C)(SC[6a]OO)	109.3335	0.726	2	109.3335	0.527	2	109.3335	0.527	2	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	P[3x6]-4:S-4:	S(C[6a]C[6a]2)(NP[3x6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(P[3x6]N[6,6]3)(SC[6a]OO)	S(C[6a]C[6a]2)(NP[3x6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(P[3x6]N[6,6]3)(SC[6a]OO)	101.6950	0.000	1	101.6950	0.000	1	101.6950	0.000	1	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	P[5]-4:S-4:	S(C[6a]C[6a]2)(NP[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(P[5]C[5,6a]2C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(NP[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(P[5]C[5,6a]2C[6a])(SC[6a]OO)	106.7730	0.000	1	106.7730	0.000	1	106.7730	0.000	1	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(SC[6a]OO)(CCCH)	107.2825	0.241	2	107.2825	0.058	2	108.0769	0.947	31	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(CC3)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC3)	107.4750	0.000	1	107.4750	0.000	1	108.0769	0.947	31	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	N(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)	107.2200	0.000	1	107.2200	0.000	1	108.0769	0.947	31	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC3)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC3)	110.7050	0.000	1	110.7050	0.000	1	108.0769	0.947	31	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)	108.3565	0.827	14	108.3565	0.684	14	108.0769	0.947	31	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)	108.0061	0.858	8	108.0061	0.736	8	108.0769	0.947	31	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[3]HH)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[3]HH)	107.0760	0.000	1	107.0760	0.000	1	108.0769	0.947	31	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[4]CH)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[4]CH)	106.3810	0.000	1	106.3810	0.000	1	108.0769	0.947	31	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5]CH)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]CH)	107.9170	0.000	1	107.9170	0.000	1	108.0769	0.947	31	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5]HH)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]HH)	108.0050	0.000	1	108.0050	0.000	1	108.0769	0.947	31	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-4:	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NC3)	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC3)	109.9085	0.180	2	109.9085	0.033	2	109.9085	0.033	2	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:P-4:	S(C[6a]C[6a]2)(NP)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(PC[6a]3)	S(C[6a]C[6a]2)(NP)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(PC[6a]3)	105.5615	0.719	2	105.5615	0.517	2	104.8806	4.678	5	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:P-4:	S(C[6a]C[6a]2)(NP)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(PNNO)	S(C[6a]C[6a]2)(NP)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(PNNO)	103.7960	0.000	1	103.7960	0.000	1	104.8806	4.678	5	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:P-4:	S(C[6a]C[6a]2)(NP)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(PO3)	S(C[6a]C[6a]2)(NP)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(PO3)	104.7420	4.006	2	104.7420	16.052	2	104.8806	4.678	5	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]2N)(SC[6a]OO)	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]2N)(SC[6a]OO)	103.5450	0.000	1	103.5450	0.000	1	106.0247	2.843	32	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]CN)(SC[6a]OO)	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]CN)(SC[6a]OO)	101.6720	0.000	1	101.6720	0.000	1	106.0247	2.843	32	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]CO)(SC[6a]OO)	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]CO)(SC[6a]OO)	105.0035	1.064	8	105.0035	1.131	8	106.0247	2.843	32	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]NO)(SC[6a]OO)	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]NO)(SC[6a]OO)	105.3523	0.536	3	105.3523	0.288	3	106.0247	2.843	32	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]N[3]O)(SC[6a]OO)	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]N[3]O)(SC[6a]OO)	105.2310	1.171	2	105.2310	1.371	2	106.0247	2.843	32	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(SC[6]OO)	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(SC[6]OO)	105.9180	0.000	1	105.9180	0.000	1	106.0247	2.843	32	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)2	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2	107.1942	1.164	16	107.1942	1.354	16	106.0247	2.843	32	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S[6]-4:S-4:	S(C[6a]C[6a]2)(NS[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(S[6]C[6]2O)(SC[6a]OO)	S(C[6a]C[6a]2)(NS[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(S[6]C[6]2O)(SC[6a]OO)	106.1190	0.000	1	106.1190	0.000	1	106.1190	0.000	1	107.2062	3.366	101	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:2:1:	3:3:4:	4:3:	C[6a]-3:N-2:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)2(O)	C[6a](C[6a]C[6a]H)2(SNNO)	N(SC[6a]NO)(CC[6a]N)	S(C[6a]C[6a]2)(NC)2(O)	C[6a](C[6a]C[6a]H)2(SNNO){1|C<3>,2|H<1>}	N(SC[6a]NO)(CC[6a]N)	101.6298	1.352	8	101.6298	1.828	8	101.6298	1.828	8	101.6298	1.828	8	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:2:2:	3:3:4:	3:4:	C[6a]-3:N-2:O-2:O-2:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(OLi)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(OLi)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)	104.5780	0.000	1	104.5780	0.000	1	104.5780	0.000	1	104.5780	0.000	1	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:4:1:	3:3:4:	3:4:	C[6a]-3:N-2:C-4:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(CH3)(O)	C[6a](C[6a]C[5,6]C[6a])(C[6a]C[6a]H)(SCNO)	N(C[6a]C[6a]2)(SC[6a]CO)	S(C[6a]C[6a]2)(NC[6a])(CH3)(O)	C[6a](C[6a]C[5,6]C[6a])(C[6a]C[6a]H)(SCNO){1|C<3>,2|C<4>,3|H<1>}	N(C[6a]C[6a]2)(SC[6a]CO)	110.5160	0.000	1	110.5160	0.000	1	110.5160	0.000	1	110.5833	23.389	8	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:4:1:	3:3:4:	3:4:	C[6a]-3:N-2:C-4:O-1:	C[6a]-3:C[6a]-3:S-4:	N[5]-3:S-4:	S(C[6a]C[6a]2)(NN[5])(CH3)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	N(N[5]C[5]2)(SC[6a]CO)	S(C[6a]C[6a]2)(NN[5])(CH3)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	N(N[5]C[5]2)(SC[6a]CO)	111.9720	1.359	4	111.9720	1.847	4	111.9720	1.847	4	110.5833	23.389	8	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:4:1:	3:3:4:	3:4:	C[6a]-3:N-2:C-4:O-1:	C[6a]-3:C[6a]-3:S-4:	N[6a]-3:S-4:	S(C[6a]C[6a]2)(NN[6a])(CC3)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	N(N[6a]C[6a]2)(SC[6a]CO)	S(C[6a]C[6a]2)(NN[6a])(CC3)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	N(N[6a]C[6a]2)(SC[6a]CO)	113.5875	0.508	2	113.5875	0.258	2	113.5875	0.258	2	110.5833	23.389	8	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:4:1:	3:3:4:	3:4:	C[6a]-3:N-2:C-4:O-1:	C[6a]-3:C[6a]-3:S-4:	S[5]-3:S-4:	S(C[6a]C[6a]2)(NS[5])(CH3)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	N(S[5]C[5,6a]2)(SC[6a]CO)	S(C[6a]C[6a]2)(NS[5])(CH3)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	N(S[5]C[5,6a]2)(SC[6a]CO)	99.0876	0.000	1	99.0876	0.000	1	99.0876	0.000	1	110.5833	23.389	8	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:1:	3:3:4:	4:3:	C[6a]-3:C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)2(NC)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]NO)	N(SC[6a]2O)(CCH)	S(C[6a]C[6a]2)2(NC)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]NO){1|C<3>,2|H<1>}	N(SC[6a]2O)(CCH)	107.5880	4.602	2	107.5880	21.177	2	107.4279	24.169	8	107.1177	22.014	9	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:1:	3:3:4:	4:3:	C[6a]-3:C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)2(NC)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]NO)	N(SC[6a]2O)(CCN)	S(C[6a]C[6a]2)2(NC)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]NO){1|C<3>,2|H<1>}	N(SC[6a]2O)(CCN)	107.9375	7.949	2	107.9375	63.180	2	107.4279	24.169	8	107.1177	22.014	9	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:1:	3:3:4:	4:3:	C[6a]-3:C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)2(NC)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]NO)	N(SC[6a]2O)(CCO)	S(C[6a]C[6a]2)2(NC)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]NO){1|C<3>,2|H<1>}	N(SC[6a]2O)(CCO)	108.0170	6.674	2	108.0170	44.538	2	107.4279	24.169	8	107.1177	22.014	9	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:1:	3:3:4:	4:3:	C[6a]-3:C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)2(NC)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]NO)	N(SC[6a]2O)(CNO)	S(C[6a]C[6a]2)2(NC)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]NO){1|C<3>,2|H<1>}	N(SC[6a]2O)(CNO)	106.1690	5.988	2	106.1690	35.854	2	107.4279	24.169	8	107.1177	22.014	9	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:1:	3:3:4:	4:3:	C[6a]-3:N[6]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(N[6]C[6]2)(NC)(O)	C[6a](C[6a]C[6a]H)2(SN[6]NO)	N(SC[6a]N[6]O)(CCH)	S(C[6a]C[6a]2)(N[6]C[6]2)(NC)(O)	C[6a](C[6a]C[6a]H)2(SN[6]NO){1|C<3>,2|H<1>}	N(SC[6a]N[6]O)(CCH)	104.6360	0.000	1	104.6360	0.000	1	104.6360	0.000	1	107.1177	22.014	9	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:C-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(CCH)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	N(SC[6a]CO)(CH3)	S(C[6a]C[6a]2)(CCH)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	N(SC[6a]CO)(CH3)	111.2505	0.279	4	111.2505	0.078	4	111.2505	0.078	4	107.2985	27.792	21	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:C-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:	S(C[6a]C[6a]2)(CCH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	N(SC[6a]CO)(SC[6a]OO)	S(C[6a]C[6a]2)(CCH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	N(SC[6a]CO)(SC[6a]OO)	110.8715	0.528	2	110.8715	0.279	2	110.3950	0.437	4	107.2985	27.792	21	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:C-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:	S(C[6a]C[6a]2)(CSiC)(NS)(O)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SCNO)	N(SC[6a]CO)(SC[6a]OO)	S(C[6a]C[6a]2)(CSiC)(NS)(O)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SCNO){1|C<3>,2|H<1>}	N(SC[6a]CO)(SC[6a]OO)	109.9185	0.350	2	109.9185	0.123	2	110.3950	0.437	4	107.2985	27.792	21	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:N-2:N-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:	S(C[6a]C[6a]2)2(NS)(N)	C[6a](C[6a]C[6a]H)2(SC[6a]NN)	N(SC[6a]2N)2	S(C[6a]C[6a]2)2(NS)(N)	C[6a](C[6a]C[6a]H)2(SC[6a]NN){1|C<3>,2|H<1>}	N(SC[6a]2N)2	98.3780	0.507	2	98.3780	0.257	2	98.3780	0.257	2	107.2985	27.792	21	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:	S(C[6a]C[6a]2)2(NC)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]NO)	N(CC[6a]2H)(SC[6a]2O)	S(C[6a]C[6a]2)2(NC)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]NO){1|C<3>,2|H<1>}	N(CC[6a]2H)(SC[6a]2O)	106.9950	6.262	2	106.9950	39.214	2	106.8800	27.716	4	107.2985	27.792	21	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:	S(C[6a]C[6a]2)2(NC)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]NO)	N(CC[6a]CH)(SC[6a]2O)	S(C[6a]C[6a]2)2(NC)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]NO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]2O)	106.7650	6.624	2	106.7650	43.880	2	106.8800	27.716	4	107.2985	27.792	21	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)2(NC)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]NO)	N(SC[6a]2O)(CC[6a]3)	S(C[6a]C[6a]2)2(NC)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]NO){1|C<3>,2|H<1>}	N(SC[6a]2O)(CC[6a]3)	107.5555	7.858	2	107.5555	61.749	2	107.5555	61.749	2	107.2985	27.792	21	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:N-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:	S(C[6a]C[6a]2)(NC[3x6]H)(NS)(O)	C[6a](C[6a]C[6a]H)2(SNNO)	N(SC[6a]NO)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[3x6]H)(NS)(O)	C[6a](C[6a]C[6a]H)2(SNNO){1|C<3>,2|H<1>}	N(SC[6a]NO)(SC[6a]OO)	101.2565	0.421	2	101.2565	0.177	2	101.2887	0.092	3	107.2985	27.792	21	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:N-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:	S(C[6a]C[6a]2)(NC[6,6]H)(NS)(O)	C[6a](C[6a]C[6a]H)2(SNNO)	N(SC[6a]NO)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6,6]H)(NS)(O)	C[6a](C[6a]C[6a]H)2(SNNO){1|C<3>,2|H<1>}	N(SC[6a]NO)(SC[6a]OO)	101.3530	0.000	1	101.3530	0.000	1	101.2887	0.092	3	107.2985	27.792	21	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:N[3]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(NS)(O)	C[6a](C[6a]C[6a]H)2(SN[3]NO)	N(SC[6a]N[3]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(NS)(O)	C[6a](C[6a]C[6a]H)2(SN[3]NO){1|C<3>,2|H<1>}	N(SC[6a]N[3]O)(SC[6a]OO)	111.7170	0.864	2	111.7170	0.747	2	111.7170	0.747	2	107.2985	27.792	21	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:2:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:N-2:N-2:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)2(NC)(NS)	C[6a](C[6a]C[6a]H)2(SC[6a]NN)	N(SC[6a]2N)(CC3)	S(C[6a]C[6a]2)2(NC)(NS)	C[6a](C[6a]C[6a]H)2(SC[6a]NN){1|C<3>,2|H<1>}	N(SC[6a]2N)(CC3)	109.8895	7.744	2	109.8895	59.962	2	109.8895	59.962	2	107.1996	44.328	6	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:2:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:N-2:N-2:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:	S(C[6a]C[6a]2)2(NC)(NS)	C[6a](C[6a]C[6a]H)2(SC[6a]NN)	N(SC[6a]2N)(SC[6a]OO)	S(C[6a]C[6a]2)2(NC)(NS)	C[6a](C[6a]C[6a]H)2(SC[6a]NN){1|C<3>,2|H<1>}	N(SC[6a]2N)(SC[6a]OO)	104.5262	8.170	2	104.5262	66.743	2	105.8546	46.657	4	107.1996	44.328	6	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:2:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:N-2:N-2:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:	S(C[6a]C[6a]2)2(NS)2	C[6a](C[6a]C[6a]H)2(SC[6a]NN)	N(SC[6a]2N)2	S(C[6a]C[6a]2)2(NS)2	C[6a](C[6a]C[6a]H)2(SC[6a]NN){1|C<3>,2|H<1>}	N(SC[6a]2N)2	107.1830	8.135	2	107.1830	66.171	2	105.8546	46.657	4	107.1996	44.328	6	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:4:2:1:	3:3:4:	3:4:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	C-3:S-4:	S(C[6a]C[6a]2)(CH3)(NC)(O)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SCNO)	N(CC[6a]C[5])(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(NC)(O)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SCNO){2|H<1>,3|C<3>}	N(CC[6a]C[5])(SC[6a]CO)	108.2370	0.830	2	108.2370	0.689	2	108.2370	0.689	2	108.2370	0.689	2	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:4:2:1:	3:3:4:	4:1:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:	S(C[6a]C[6a]2)(CCFF)(NH)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	N(SC[6a]CO)(H)	S(C[6a]C[6a]2)(CCFF)(NH)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	N(SC[6a]CO)(H)	105.8730	0.000	1	105.8730	0.000	1	105.8730	0.000	1	105.8730	0.000	1	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:4:2:1:	3:3:4:	4:2:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-2:	S(C[6a]C[6a]2)(CC[6a]HH)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	N(SC[6a]CO)(CN)	S(C[6a]C[6a]2)(CC[6a]HH)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	N(SC[6a]CO)(CN)	109.3660	0.000	4	109.3660	0.000	4	109.3660	0.000	4	109.3660	0.000	4	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:4:2:1:	3:3:4:	4:3:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(CH3)(NC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SCNO)	N(SC[6a]CO)(CCN)	S(C[6a]C[6a]2)(CH3)(NC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SCNO){1|C<3>,2|H<1>}	N(SC[6a]CO)(CCN)	113.2990	0.000	1	113.2990	0.000	1	109.8843	45.931	3	110.5645	32.471	4	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:4:2:1:	3:3:4:	4:3:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(CH3)(NC)(O)	C[6a](C[6a]C[6a]C)2(SCNO)	N(SC[6a]CO)(CC[6a]C)	S(C[6a]C[6a]2)(CH3)(NC)(O)	C[6a](C[6a]C[6a]C)2(SCNO){1|C<3>,2|H<1>}	N(SC[6a]CO)(CC[6a]C)	114.2750	0.000	1	114.2750	0.000	1	109.8843	45.931	3	110.5645	32.471	4	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:4:2:1:	3:3:4:	4:3:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(CH3)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	N(SC[6a]CO)(CCO)	S(C[6a]C[6a]2)(CH3)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	N(SC[6a]CO)(CCO)	102.0790	0.000	1	102.0790	0.000	1	109.8843	45.931	3	110.5645	32.471	4	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:4:2:1:	3:3:4:	4:3:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-3:	S(C[6a]C[6a]2)(CH3)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	N(SC[6a]CO)(SC[6a]O)	S(C[6a]C[6a]2)(CH3)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	N(SC[6a]CO)(SC[6a]O)	112.6050	0.000	1	112.6050	0.000	1	112.6050	0.000	1	110.5645	32.471	4	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:4:2:1:	3:3:4:	4:4:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(CC[5]CH)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	N(SC[6a]CO)(CCCH)	S(C[6a]C[6a]2)(CC[5]CH)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	N(SC[6a]CO)(CCCH)	110.1230	0.000	1	110.1230	0.000	1	109.6027	18.236	3	109.7367	14.233	7	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:4:2:1:	3:3:4:	4:4:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	N(SC[6a]CO)(CCCH)	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	N(SC[6a]CO)(CCCH)	109.3425	6.005	2	109.3425	36.066	2	109.6027	18.236	3	109.7367	14.233	7	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:4:2:1:	3:3:4:	4:4:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	N(SC[6a]CO)(SC[6a]OO)	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	N(SC[6a]CO)(SC[6a]OO)	111.8503	0.317	3	111.8503	0.100	3	109.8372	16.277	4	109.7367	14.233	7	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:4:2:1:	3:3:4:	4:4:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:	S(C[6a]C[6a]2)(CFFH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	N(SC[6a]CO)(SC[6a]OO)	S(C[6a]C[6a]2)(CFFH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	N(SC[6a]CO)(SC[6a]OO)	103.7980	0.000	1	103.7980	0.000	1	109.8372	16.277	4	109.7367	14.233	7	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:4:2:2:	3:3:4:	4:4:	C[6a]-3:C-4:N-2:N-2:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:	S(C[6a]C[6a]2)(CH3)(NC)(NS)	C[6a](C[6a]C[6a]H)2(SCNN)	N(SC[6a]CN)(CC3)	S(C[6a]C[6a]2)(CH3)(NC)(NS)	C[6a](C[6a]C[6a]H)2(SCNN){1|C<3>,2|H<1>}	N(SC[6a]CN)(CC3)	104.0640	0.000	1	104.0640	0.000	1	104.0640	0.000	1	106.9850	17.064	2	105.7432	10.771	711	105.7432	10.771	711
952	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:4:2:2:	3:3:4:	4:4:	C[6a]-3:C-4:N-2:N-2:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:	S(C[6a]C[6a]2)(CH3)(NC)(NS)	C[6a](C[6a]C[6a]H)2(SCNN)	N(SC[6a]CN)(SC[6a]OO)	S(C[6a]C[6a]2)(CH3)(NC)(NS)	C[6a](C[6a]C[6a]H)2(SCNN){1|C<3>,2|H<1>}	N(SC[6a]CN)(SC[6a]OO)	109.9060	0.000	1	109.9060	0.000	1	109.9060	0.000	1	106.9850	17.064	2	105.7432	10.771	711	105.7432	10.771	711
952	643	952	0:SP3_SP2_SP3	S	C[6a]	S	3:4:1:1:	3:3:4:	3:4:1:1:	C[6a]-3:S-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:O-1:O-1:	S(C[6a]C[6a]2)(SC[6a]OO)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SOOS)	S(C[6a]C[6a]2)(SC[6a]OO)(O)2	S(C[6a]C[6a]2)(SC[6a]OO)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SOOS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a]OO)(O)2	105.5710	0.993	2	105.5710	0.986	2	105.5710	0.986	2	105.5710	0.986	2	105.5710	0.986	2	105.5710	0.986	2
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	2:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S[6a]-2:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]S[6a])(NCH)(O)2	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SNOO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]S[6a])(NCH)(O)2	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SNOO){1|O<1>,2|C<3>}	N(CC[6a]HH)(SC[6a]OO)(H)	105.9970	0.000	1	105.9970	0.000	1	105.9970	0.000	1	105.9970	0.000	1	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:2:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SNOO)	N(SC[6a]OO)(CNO)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CNO)(H)	103.1258	0.607	5	103.1258	0.369	5	103.1258	0.369	5	103.1258	0.369	5	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:2:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	N(CC[6a]CC)(SC[6a]OO)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(CC[6a]CC)(SC[6a]OO)(H)	109.7920	0.000	1	109.7920	0.000	1	109.7920	0.000	1	107.9503	3.470	3	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:2:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)(H)	106.0670	0.000	1	106.0670	0.000	1	107.0295	1.853	2	107.9503	3.470	3	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:2:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(H)	107.9920	0.000	1	107.9920	0.000	1	107.0295	1.853	2	107.9503	3.470	3	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a]C[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,6]C[5])(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,6]C[5])(C[6a]C[6a]2)(SC[6a]OO)	107.5577	0.296	4	107.5577	0.088	4	107.5577	0.088	4	107.2908	0.952	10	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[5a]C[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a]C[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)	106.8000	0.000	1	106.8000	0.000	1	106.8000	0.000	1	107.2908	0.952	10	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]N[6]S[6])(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]N[6]S[6])(C[6a]C[6a]2)(SC[6a]OO)	107.5020	0.000	1	107.5020	0.000	1	107.5020	0.000	1	107.2908	0.952	10	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC[6a]OO)	107.4340	0.000	1	107.4340	0.000	1	106.8957	3.553	3	107.2908	0.952	10	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)2(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)2(SC[6a]OO)	104.8000	0.000	1	104.8000	0.000	1	106.8957	3.553	3	107.2908	0.952	10	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)	108.4530	0.000	1	108.4530	0.000	1	106.8957	3.553	3	107.2908	0.952	10	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:N[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6a]N[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(N[6]C[6]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]N[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(N[6]C[6]2)(SC[6a]OO)	107.6880	0.000	1	107.6880	0.000	1	107.6880	0.000	1	107.2908	0.952	10	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(C[5a]C[5a,6]N[5a])(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(C[5a]C[5a,6]N[5a])(SC[6a]OO)(H)	109.1980	0.000	1	109.1980	0.000	1	106.8205	11.305	2	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	104.4430	0.000	1	104.4430	0.000	1	106.8205	11.305	2	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	106.3550	1.185	5	106.3550	1.403	5	106.4163	1.145	6	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	106.7230	0.000	1	106.7230	0.000	1	106.4163	1.145	6	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-3:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5a]C[5])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5a]C[5])(SC[6a]OO)(H)	105.0890	0.000	1	105.0890	0.000	1	104.2865	1.288	2	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-3:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5x3,5x5,20x6]O)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5x3,5x5,20x6]O)(SC[6a]OO)(H)	103.4840	0.000	1	103.4840	0.000	1	104.2865	1.288	2	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]N[5])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]N[5])(SC[6a]OO)(H)	100.4860	0.000	1	100.4860	0.000	1	101.9880	4.512	2	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]N[5]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]N[5]2)(SC[6a]OO)(H)	103.4900	0.000	1	103.4900	0.000	1	101.9880	4.512	2	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SNOO)	N(C[5a]N[5a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SNOO){1|C<3>,2|H<1>}	N(C[5a]N[5a]2)(SC[6a]OO)(H)	105.9980	0.631	2	105.9980	0.398	2	106.2915	2.319	40	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)(H)	108.2720	0.000	1	108.2720	0.000	1	106.2915	2.319	40	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	108.8610	0.000	1	108.8610	0.000	1	106.2915	2.319	40	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	106.4047	1.233	3	106.4047	1.520	3	106.2915	2.319	40	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	106.4952	1.992	5	106.4952	3.968	5	106.2915	2.319	40	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	106.0775	1.524	26	106.0775	2.321	26	106.2915	2.319	40	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	107.0900	0.000	1	107.0900	0.000	1	106.2915	2.319	40	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]N[5a]S[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]N[5a]S[5a])(SC[6a]OO)(H)	105.7370	0.000	1	105.7370	0.000	1	106.2915	2.319	40	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(C[6]C[6]N[6])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]N[6])(SC[6a]OO)(H)	105.4313	0.878	4	105.4313	0.771	4	106.1860	2.038	21	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[6]C[6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2)(SC[6a]OO)(H)	107.1870	0.280	2	107.1870	0.078	2	106.1860	2.038	21	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2)(SC[6a]OO)(H)	104.8236	0.980	5	104.8236	0.961	5	106.1860	2.038	21	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]N[6])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]N[6])(SC[6a]OO)(H)	106.2250	1.839	3	106.2250	3.382	3	106.1860	2.038	21	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]N[6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]N[6]2)(SC[6a]OO)(H)	107.2877	0.975	7	107.2877	0.951	7	106.1860	2.038	21	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	107.4640	0.000	1	107.4640	0.000	1	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	109.3380	0.000	1	109.3380	0.000	1	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	107.0852	0.522	16	107.0852	0.272	16	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	106.7515	0.152	2	106.7515	0.023	2	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	107.2117	0.724	9	107.1662	0.972	12	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	107.0300	1.793	3	107.1662	0.972	12	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	105.6160	0.000	1	107.2185	5.136	2	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	108.8210	0.000	1	107.2185	5.136	2	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	107.9875	0.327	2	107.9875	0.107	2	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]F)2(SNOO)	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]F)2(SNOO){1|C<3>,2|F<1>}	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	106.5770	0.000	1	106.5770	0.000	1	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]F)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]F)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	105.4170	0.000	1	105.4170	0.000	1	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	107.2450	1.147	2	107.2450	1.315	2	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	107.6280	0.536	6	107.6280	0.287	6	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,1|H<1>,1|O<2>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	107.0215	0.426	2	106.0630	2.847	3	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	104.1460	0.000	1	106.0630	2.847	3	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[5,6a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[5,6a]C[6a])(SC[6a]OO)(H)	106.7442	1.196	4	106.7442	1.430	4	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	107.3814	0.678	5	107.3814	0.460	5	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[5a,6a]N[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[5a,6a]N[6a])(SC[6a]OO)(H)	106.2265	0.108	2	106.2265	0.012	2	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(H)	106.2357	0.997	16	106.2357	0.995	16	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	106.2572	1.234	9	106.2572	1.522	9	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|F<1>,1|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	107.8020	0.000	1	106.7697	0.867	210	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	105.9930	0.727	5	106.7697	0.867	210	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|S<4>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	105.6195	1.504	2	106.7697	0.867	210	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	106.7952	0.919	202	106.7697	0.867	210	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	106.2090	0.604	13	106.2090	0.365	13	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]N[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]N[6a]2)(SC[6a]OO)(H)	107.2539	1.012	82	107.2539	1.024	82	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(SNOO){1|H<1>,3|C<3>}	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	105.7210	0.000	1	105.7210	0.000	1	106.8691	0.980	391	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[5,5]-3:S-4:H-1:	S(C[6a]C[6a]2)(NN[5,5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(N[5,5]C[5,5,6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NN[5,5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(N[5,5]C[5,5,6]2)(SC[6a]OO)(H)	110.2790	0.000	3	110.2790	0.000	3	110.2790	0.000	3	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[5,6]-3:S-4:H-1:	S(C[6a]C[6a]2)(NN[5,6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(N[5,6]C[5,6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NN[5,6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(N[5,6]C[5,6]2)(SC[6a]OO)(H)	106.6590	0.209	6	106.6590	0.044	6	106.6590	0.044	6	106.7714	1.382	473	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-2:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CC)	105.3440	0.000	1	105.3440	0.000	1	105.3440	0.000	1	105.3440	0.000	1	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]2)(SC[6a]OO)(CC[6a]O)	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]2)(SC[6a]OO)(CC[6a]O)	105.0050	0.000	1	105.0050	0.000	1	105.0050	0.000	1	105.5568	1.669	34	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:N-3:	S(C[6a]C[6a]2)(NC[5]N)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]2)(SC[6a]OO)(NHH)	S(C[6a]C[6a]2)(NC[5]N)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]2)(SC[6a]OO)(NHH)	103.9120	0.000	1	103.9120	0.000	1	103.9120	0.000	1	105.5568	1.669	34	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	102.7855	0.252	2	102.7855	0.064	2	103.5477	1.775	3	105.5568	1.669	34	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	105.0720	0.000	1	105.0720	0.000	1	103.5477	1.775	3	105.5568	1.669	34	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCC)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CCC)	109.6200	0.000	1	109.6200	0.000	1	105.8475	1.260	28	105.5568	1.669	34	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CCH)	105.0860	0.392	2	105.0860	0.153	2	105.8475	1.260	28	105.5568	1.669	34	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CCO)	105.5194	0.698	14	105.5194	0.487	14	105.8475	1.260	28	105.5568	1.669	34	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[5]H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CC[5]H)	106.3235	0.316	4	106.3235	0.100	4	105.8475	1.260	28	105.5568	1.669	34	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]H)	105.0230	0.000	1	105.0230	0.000	1	105.8475	1.260	28	105.5568	1.669	34	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	105.7253	1.326	4	105.7253	1.759	4	105.8475	1.260	28	105.5568	1.669	34	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CN[5]C)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CN[5]C)	107.6940	0.000	1	107.6940	0.000	1	105.8475	1.260	28	105.5568	1.669	34	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CCO)	105.7550	0.000	1	105.7550	0.000	1	105.8475	1.260	28	105.5568	1.669	34	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-3:S-4:C-3:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[5x3,5x5,20x6]Co)(SC[6a]OO)(CC[6a]C)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[5x3,5x5,20x6]Co)(SC[6a]OO)(CC[6a]C)	105.6410	0.000	1	105.6410	0.000	1	105.6410	0.000	1	105.5568	1.669	34	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-3:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SNOO)	N(CC[6a]C[5])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(CC[6a]C[5])(SC[6a]OO)(CH3)	102.9890	0.000	1	102.9890	0.000	1	106.7958	4.240	6	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-3:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5a]C[6])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5a]C[6])(SC[6a]OO)(CH3)	107.7840	0.000	1	107.7840	0.000	1	106.7958	4.240	6	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-3:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]C[5])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]C[5])(SC[6a]OO)(CH3)	106.3230	0.000	1	106.3230	0.000	1	106.7958	4.240	6	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-3:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]C[6])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]C[6])(SC[6a]OO)(CH3)	107.8930	0.973	3	107.8930	0.948	3	106.7958	4.240	6	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-3:S-4:S-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]C[6])(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]C[6])(SC[6a]OO)2	110.4015	0.588	2	110.4015	0.345	2	110.4015	0.345	2	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[4]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[4]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[4]C[4]2)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[4]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[4]C[4]2)(CC[6a]HH)(SC[6a]OO)	105.8350	1.718	2	105.8350	2.952	2	105.8350	2.952	2	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	109.6870	0.000	1	109.6870	0.000	1	109.6870	0.000	1	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]2)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]2)(SC[6a]OO)(CH3)	108.5730	1.378	6	108.5730	1.899	6	108.5674	1.583	7	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]N[5])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]N[5])(SC[6a]OO)(CH3)	108.5340	0.000	1	108.5340	0.000	1	108.5674	1.583	7	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(SC[6a]OO)	106.7445	0.750	2	106.7445	0.563	2	107.1417	0.755	3	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	107.9360	0.000	1	107.9360	0.000	1	107.1417	0.755	3	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	108.3530	0.394	3	108.3530	0.156	3	107.4928	0.824	16	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	106.3317	0.127	3	106.3317	0.016	3	107.4928	0.824	16	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CC[3]HH)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CC[3]HH)	106.7920	0.000	1	106.7920	0.000	1	107.4928	0.824	16	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	109.1410	0.000	1	109.1410	0.000	1	107.4928	0.824	16	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	107.5690	0.674	6	107.5690	0.454	6	107.4928	0.824	16	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	107.2420	0.341	2	107.2420	0.116	2	107.4928	0.824	16	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[5a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)2	105.9098	1.490	4	105.9098	2.220	4	105.5045	1.360	18	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[5a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)2	106.5710	0.750	2	106.5710	0.562	2	105.5045	1.360	18	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[5a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]O[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]O[5a])(SC[6a]OO)2	104.1100	0.786	2	104.1100	0.618	2	105.5045	1.360	18	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[5a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]S[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]S[5a])(SC[6a]OO)2	105.1240	0.158	2	105.1240	0.025	2	105.5045	1.360	18	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[5a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]N[5a,6a]C[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]N[5a,6a]C[5a])(SC[6a]OO)2	104.9477	0.947	4	104.9477	0.897	4	105.5045	1.360	18	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[5a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]N[5a]S[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]N[5a]S[5a])(SC[6a]OO)2	106.0102	1.030	4	106.0102	1.061	4	105.5045	1.360	18	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6,6a]C[6])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6,6a]C[6])(CC[6a]HH)(SC[6a]OO)	106.0865	1.524	2	106.0865	2.322	2	106.5712	0.994	5	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	106.8943	0.659	3	106.8943	0.435	3	106.5712	0.994	5	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]N[6])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]N[6])(SC[6a]OO)(CH3)	107.9030	0.000	1	107.9030	0.000	1	107.7550	0.044	2	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]O[6])(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]O[6])(SC[6a]OO)(CCHH)	107.6070	0.000	1	107.6070	0.000	1	107.7550	0.044	2	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:B-4:S-4:	S(C[6a]C[6a]2)(NC[6a]B)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(BC[6a]2O)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]B)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(BC[6a]2O)(SC[6a]OO)	109.4650	0.000	1	109.4650	0.000	1	109.4650	0.000	1	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[5a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[5a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	106.4770	0.000	1	106.4770	0.000	1	106.6172	6.096	19	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	108.9320	0.000	1	108.9320	0.000	1	106.6172	6.096	19	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	104.8882	1.360	4	104.8882	1.849	4	106.6172	6.096	19	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	108.9626	1.797	5	108.9626	3.229	5	106.6172	6.096	19	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(CN[5a]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CN[5a]CH)(SC[6a]OO)	106.6745	0.190	2	106.6745	0.036	2	106.6172	6.096	19	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]N[6a])(CC[6a]HH)(SC[6a]OO)	107.4680	0.380	2	107.4680	0.145	2	106.6172	6.096	19	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	104.4168	2.911	4	104.4168	8.476	4	106.6172	6.096	19	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)	107.5490	0.980	2	107.5490	0.960	2	107.5490	0.960	2	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	106.5760	0.324	3	106.5760	0.105	3	107.0001	1.115	57	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	106.9970	0.939	3	106.9970	0.881	3	107.0001	1.115	57	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	107.1566	1.102	39	107.1566	1.214	39	107.0001	1.115	57	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	106.5875	0.617	2	106.5875	0.381	2	107.0001	1.115	57	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	106.4447	2.172	3	106.4447	4.719	3	107.0001	1.115	57	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]HH)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]HH)	106.6930	0.000	2	106.6930	0.000	2	107.0001	1.115	57	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	106.5673	0.685	3	106.5673	0.470	3	107.0001	1.115	57	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	106.8490	0.000	1	106.8490	0.000	1	107.0001	1.115	57	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]O[6a])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]O[6a])(SC[6a]OO)(CH3)	106.7320	0.000	1	106.7320	0.000	1	107.0001	1.115	57	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[6a]S)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6a]S)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)2	104.3890	0.000	1	104.3890	0.000	1	105.0039	2.600	33	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[6a]S)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6a]S)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)2	104.0633	2.219	3	104.0633	4.924	3	105.0039	2.600	33	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[6a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|F<1>}	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)2	106.1300	0.066	2	105.7823	0.908	6	105.0039	2.600	33	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[6a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)2	105.6085	1.179	4	105.7823	0.908	6	105.0039	2.600	33	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[6a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	N(C[6a]C[6a]2)(SC[6a]OO)2	103.9830	0.000	1	104.9502	2.821	23	105.0039	2.600	33	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[6a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)2	104.9942	1.706	22	104.9502	2.821	23	105.0039	2.600	33	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[5a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NN[5a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(N[5a]C[5a]S[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NN[5a]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(N[5a]C[5a]S[5a])(SC[6a]OO)2	103.9640	0.467	2	103.9640	0.218	2	103.9640	0.218	2	106.5569	3.161	176	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:5:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:Nb-5:	S(C[6a]C[6a]2)(NC[6a]Nb)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(NbN4)	S(C[6a]C[6a]2)(NC[6a]Nb)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(NbN4)	105.6060	1.056	2	105.6060	1.116	2	105.6060	1.116	2	105.6060	1.116	2	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO){1|C<3>,1|H<1>,1|S<4>}	N(SC[6a]OO)(H)2	109.0837	1.093	3	109.0837	1.194	3	108.9370	1.354	11	108.9370	1.354	11	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(SC[6a]OO)(H)2	108.0140	0.000	1	108.0140	0.000	1	108.9370	1.354	11	108.9370	1.354	11	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(H)2	108.7710	0.000	1	108.7710	0.000	1	108.9370	1.354	11	108.9370	1.354	11	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,1|H<1>,1|N<3>}	N(SC[6a]OO)(H)2	108.1120	1.260	2	108.4390	1.892	4	108.9370	1.354	11	108.9370	1.354	11	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,1|H<1>,1|S<4>}	N(SC[6a]OO)(H)2	110.1190	0.000	1	108.4390	1.892	4	108.9370	1.354	11	108.9370	1.354	11	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(H)2	107.4130	0.000	1	108.4390	1.892	4	108.9370	1.354	11	108.9370	1.354	11	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>}	N(SC[6a]OO)(H)2	110.2575	0.224	2	110.2575	0.050	2	108.9370	1.354	11	108.9370	1.354	11	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:N-2:H-1:	S(C[6a]C[6a,6a]C[6a])(NHN)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(NC)(H)	S(C[6a]C[6a,6a]C[6a])(NHN)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(SC[6a]OO)(NC)(H)	107.6470	0.000	1	107.6470	0.000	1	107.6470	0.000	1	107.1523	1.292	59	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-2:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(SC[6a]OO)(NC)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC)(H)	105.8850	0.000	1	105.8850	0.000	1	107.1438	1.311	58	107.1523	1.292	59	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-2:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(NC)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC)(H)	107.7410	0.000	1	107.7410	0.000	1	107.1438	1.311	58	107.1523	1.292	59	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-2:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NC)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC)(H)	107.0285	1.141	46	107.0285	1.303	46	107.1438	1.311	58	107.1523	1.292	59	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-2:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NC[5])(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC[5])(H)	108.1333	1.206	6	108.1333	1.454	6	107.1438	1.311	58	107.1523	1.292	59	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-2:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NC[6])(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC[6])(H)	107.1510	0.360	4	107.1510	0.130	4	107.1438	1.311	58	107.1523	1.292	59	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:2:2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-2:S-2:	S(C[6a]C[6a]2)(NSS)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(SC[6a])2	S(C[6a]C[6a]2)(NSS)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(SC[6a])2	102.7640	0.000	1	102.7640	0.000	1	102.7640	0.000	1	102.7640	0.000	1	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:B-3:H-1:	S(C[6a]C[6a]2)(NBH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(BC[6a]2)(H)	S(C[6a]C[6a]2)(NBH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(BC[6a]2)(H)	104.2300	0.294	2	104.2300	0.087	2	104.2300	0.087	2	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCO)(H)	105.7426	1.264	5	105.7426	1.598	5	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6a]O)(H)	105.7406	0.750	14	105.7406	0.562	14	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CNO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,1|H<1>,1|N<3>}	N(SC[6a]OO)(CNO)(H)	105.7920	0.000	1	106.0546	0.790	5	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CNO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CNO)(H)	106.1202	1.012	4	106.0546	0.790	5	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SNOO)	N(SC[6a]OO)(CCO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCO)(H)	104.1930	0.000	1	104.1930	0.000	1	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(SC[6a]OO)(CNO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CNO)(H)	107.4960	0.000	1	107.4960	0.000	1	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCO)(H)	105.8423	0.551	3	105.8423	0.303	3	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCS)(H)	106.4860	0.000	1	106.4860	0.000	1	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6a]O)(H)	105.8852	1.242	12	105.8852	1.544	12	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CNO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(SC[6a]OO)(CNO)(H)	106.6530	0.000	1	105.7600	0.662	3	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CNO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,1|H<1>,1|N<3>}	N(SC[6a]OO)(CNO)(H)	105.3135	0.359	2	105.7600	0.662	3	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(CC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6a]O)(H)	106.5763	0.656	6	106.5763	0.431	6	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(CNO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,1|H<1>,1|N<3>}	N(SC[6a]OO)(CNO)(H)	105.2690	0.301	2	105.3147	0.052	3	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(CNO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CNO)(H)	105.4060	0.000	1	105.3147	0.052	3	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	N(SC[6a]OO)(CCO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(SC[6a]OO)(CCO)(H)	104.9970	0.000	1	104.9970	0.000	1	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	N(SC[6a]OO)(CNO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<2>,1|C<3>,1|H<1>}	N(SC[6a]OO)(CNO)(H)	106.2745	0.129	2	106.2745	0.017	2	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(SNOO)	N(SC[6a]OO)(CNO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(SNOO){1|C<3>,1|H<1>}	N(SC[6a]OO)(CNO)(H)	105.4810	0.000	1	105.4810	0.000	1	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCC)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCC)(H)	106.5112	0.369	4	106.5112	0.136	4	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCH)(H)	105.6508	2.343	5	105.6508	5.490	5	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCO)(H)	105.1908	1.041	39	105.1908	1.084	39	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5]C)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]C)(H)	109.1120	0.508	2	109.1120	0.258	2	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5]H)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]H)(H)	105.8640	0.000	1	105.8640	0.000	1	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5a]O)(H)	107.1390	0.000	1	107.1390	0.000	1	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6a]C)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6a]C)(H)	106.7953	1.452	3	106.7953	2.108	3	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6a]N)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6a]N)(H)	103.7220	0.000	1	103.7220	0.000	1	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	N(SC[6a]OO)(CC[6a]O)(H)	106.8617	0.353	3	105.4438	1.081	24	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6a]O)(H)	105.2413	0.941	21	105.4438	1.081	24	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CNO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CNO)(H)	105.3070	0.948	57	105.3070	0.898	57	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CN[5]O)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CN[5]O)(H)	105.2190	0.837	3	105.2190	0.700	3	105.5670	1.266	198	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-3:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NCH)(H)	109.0670	0.000	1	109.0670	0.000	1	108.1410	1.715	2	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-3:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NC[6a]H)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC[6a]H)(H)	107.2150	0.000	1	107.2150	0.000	1	108.1410	1.715	2	105.5793	1.333	202	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-2:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CN[5]C)(CC[6a])	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CN[5]C)(CC[6a])	108.1160	0.000	1	108.1160	0.000	1	108.1160	0.000	1	106.9225	2.849	2	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:N-2:	S(C[6a]C[6a]2)(NCN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCO)(NC)	S(C[6a]C[6a]2)(NCN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCO)(NC)	105.7290	0.000	1	105.7290	0.000	1	105.7290	0.000	1	106.9225	2.849	2	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCC)(CCO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCC)(CCO)	105.6145	1.910	2	105.6145	3.648	2	105.3625	1.301	4	105.7143	1.462	6	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6a]C)(CCO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6a]C)(CCO)	105.1105	0.021	2	105.1105	0.000	2	105.3625	1.301	4	105.7143	1.462	6	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:N-3:	S(C[6a]C[6a]2)(NCN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCO)(NHH)	S(C[6a]C[6a]2)(NCN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCO)(NHH)	106.4180	1.386	2	106.4180	1.921	2	106.4180	1.921	2	105.7143	1.462	6	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[4]-4:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a]C[4])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[4]N[4,5]C[4]H)(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C[4])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[4]N[4,5]C[4]H)(C[6a]C[6a]2)(SC[6a]OO)	107.0195	1.490	2	107.0195	2.220	2	107.0195	2.220	2	106.5481	0.595	14	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(SC[6a]OO)	106.3130	0.000	1	106.3130	0.000	1	106.5600	0.122	2	106.5481	0.595	14	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(SC[6a]OO)	106.8070	0.000	1	106.8070	0.000	1	106.5600	0.122	2	106.5481	0.595	14	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[3]O)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[3]O)(CCHH)	106.7360	0.000	1	106.7360	0.000	1	106.4514	0.539	10	106.5481	0.595	14	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[4]H)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[4]H)(CCHH)	106.4745	0.302	2	106.4745	0.091	2	106.4514	0.539	10	106.5481	0.595	14	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5]H)(CCCH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]H)(CCCH)	106.3690	0.000	1	106.3690	0.000	1	106.4514	0.539	10	106.5481	0.595	14	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5]H)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]H)(CCHH)	105.9240	0.000	1	105.9240	0.000	1	106.4514	0.539	10	106.5481	0.595	14	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5a]O)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5a]O)(CH3)	105.1150	0.000	1	105.1150	0.000	1	106.4514	0.539	10	106.5481	0.595	14	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6]C)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6]C)(CCHH)	107.5750	0.000	1	107.5750	0.000	1	106.4514	0.539	10	106.5481	0.595	14	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6a]C)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6a]C)(CCHH)	107.0490	0.372	2	107.0490	0.138	2	106.4514	0.539	10	106.5481	0.595	14	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CNiC)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CNiC)(CH3)	105.7480	0.000	1	105.7480	0.000	1	106.4514	0.539	10	106.5481	0.595	14	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6,6a]C[6a])(NCH)(O)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SNOO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6,6a]C[6a])(NCH)(O)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SNOO){1|Ga<6>,1|C<3>,1|C<4>,1|S<4>}	N(CC[6a]HH)(SC[6a]OO)(H)	106.7770	0.000	1	106.7770	0.000	1	106.7770	0.000	1	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(SC[6a]OO)(CCHH)(H)	106.6177	1.985	3	106.6177	3.939	3	106.6177	3.939	3	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(H)	109.2980	0.000	1	109.2980	0.000	1	107.7070	1.750	56	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5,5,6]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5,5,6]HH)(SC[6a]OO)(H)	107.4150	0.000	1	107.4150	0.000	1	107.7070	1.750	56	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5]C[6]H)(SC[6a]OO)(H)	108.4610	0.000	1	108.4610	0.000	1	107.7070	1.750	56	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5a]CH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5a]CH)(SC[6a]OO)(H)	108.3835	0.530	2	108.3835	0.281	2	107.7070	1.750	56	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5a]C[6a]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5a]C[6a]H)(SC[6a]OO)(H)	108.1785	0.233	2	108.1785	0.054	2	107.7070	1.750	56	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]2C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]2C)(SC[6a]OO)(H)	108.7250	0.245	2	108.7250	0.060	2	107.7070	1.750	56	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]2H)(SC[6a]OO)(H)	107.1540	0.000	1	107.1540	0.000	1	107.7070	1.750	56	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CC)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CC)(SC[6a]OO)(H)	108.1780	0.000	1	108.1780	0.000	1	107.7070	1.750	56	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]OO)(H)	107.7506	1.530	29	107.7506	2.340	29	107.7070	1.750	56	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]C[5]H)(SC[6a]OO)(H)	107.1155	1.045	10	107.1155	1.092	10	107.7070	1.750	56	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]C[6]H)(SC[6a]OO)(H)	109.3970	0.000	1	109.3970	0.000	1	107.7070	1.750	56	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(H)	107.3710	1.530	2	107.3710	2.341	2	107.7070	1.750	56	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HP)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HP)(SC[6a]OO)(H)	106.8170	1.004	3	106.8170	1.008	3	107.7070	1.750	56	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3x6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	105.3910	0.000	1	105.3910	0.000	1	109.0014	2.726	10	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3x6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,2|H<1>}	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	108.0570	0.000	1	108.0570	0.000	1	109.0014	2.726	10	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3x6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	109.5708	1.070	8	109.5708	1.145	8	109.0014	2.726	10	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[4]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[4]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[4]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	105.9450	0.000	1	105.9450	0.000	1	107.4442	1.437	4	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[4]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[4]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[4]C[4]2C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[4]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[4]C[4]2C)(SC[6a]OO)(H)	107.9440	0.811	3	107.9440	0.657	3	107.4442	1.437	4	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[5]C[5]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	108.9840	0.000	1	108.9840	0.000	1	107.9757	1.144	14	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	108.0270	0.000	1	108.0270	0.000	1	107.9757	1.144	14	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	109.1060	0.000	1	109.1060	0.000	1	107.9757	1.144	14	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	107.5515	1.877	2	107.5515	3.525	2	107.9757	1.144	14	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	107.6546	0.953	8	107.6546	0.909	8	107.9757	1.144	14	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]O[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]O[5]H)(SC[6a]OO)(H)	109.2030	0.000	1	109.2030	0.000	1	107.9757	1.144	14	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(H)	107.9570	0.000	1	107.9570	0.000	1	108.1767	0.590	21	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[6]C[6]2C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2C)(SC[6a]OO)(H)	107.7570	0.000	1	107.7570	0.000	1	108.1767	0.590	21	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(H)	108.0250	0.000	1	108.0250	0.000	1	108.1767	0.590	21	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[5,6]C[6]C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[5,6]C[6]C)(SC[6a]OO)(H)	107.4450	0.000	1	107.4450	0.000	1	108.1767	0.590	21	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	107.6280	0.000	1	107.6280	0.000	1	108.1767	0.590	21	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	108.5630	0.000	1	108.5630	0.000	1	108.1767	0.590	21	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6,6]C[6]C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6,6]C[6]C)(SC[6a]OO)(H)	107.9510	0.000	1	107.9510	0.000	1	108.1767	0.590	21	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	109.1430	0.000	1	109.1430	0.000	1	108.1767	0.590	21	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6,6a]N[6,6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6,6a]N[6,6]H)(SC[6a]OO)(H)	109.9050	0.000	1	109.9050	0.000	1	108.1767	0.590	21	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2C)(SC[6a]OO)(H)	106.5610	0.000	1	106.5610	0.000	1	108.1767	0.590	21	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(H)	108.2003	0.635	10	108.2003	0.403	10	108.1767	0.590	21	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6a]C[6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6a]C[6]2)(SC[6a]OO)(H)	108.7730	0.000	1	108.7730	0.000	1	108.1767	0.590	21	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	P-4:S-4:H-1:	S(C[6a]C[6a]2)(NHP)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(PC[6a]CO)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NHP)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(PC[6a]CO)(SC[6a]OO)(H)	108.1530	0.000	1	108.1530	0.000	1	107.5235	0.793	2	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	P-4:S-4:H-1:	S(C[6a]C[6a]2)(NHP)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(PC[6a]2Ir)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NHP)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(PC[6a]2Ir)(SC[6a]OO)(H)	106.8940	0.000	1	106.8940	0.000	1	107.5235	0.793	2	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SNOO){1|C<3>,1|H<1>,1|S<2>}	N(SC[6a]OO)(CCHH)(H)	109.0160	0.000	1	109.0160	0.000	1	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CC[6]CH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6]CH)(H)	107.9995	1.807	2	107.9995	3.264	2	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)(H)	108.5440	0.000	1	108.5440	0.000	1	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(H)	106.0680	0.578	2	106.0680	0.335	2	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(SC[6a]OO)(CCHP)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHP)(H)	105.7710	0.000	1	105.7710	0.000	1	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)(H)	106.8653	0.406	3	106.8653	0.165	3	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(H)	105.0230	0.000	1	105.0230	0.000	1	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(CC3)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC3)(H)	105.9049	2.247	7	105.9049	5.050	7	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)(H)	109.2124	2.320	7	109.2124	5.381	7	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(H)	107.9385	1.226	4	107.9385	1.504	4	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC3)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC3)(H)	108.0600	0.997	4	108.0600	0.995	4	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)(H)	108.0927	1.015	31	108.0927	1.030	31	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(H)	106.9582	1.299	19	107.0012	1.635	20	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	N(SC[6a]OO)(CCHH)(H)	107.8170	0.000	1	107.0012	1.635	20	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHP)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHP)(H)	109.3730	0.000	1	109.3730	0.000	1	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[3]CH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[3]CH)(H)	107.0120	0.701	2	107.0120	0.492	2	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5]CH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]CH)(H)	108.6365	0.193	2	108.6365	0.037	2	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5]HH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]HH)(H)	107.4060	0.000	1	107.4060	0.000	1	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5]HP)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]HP)(H)	107.6760	0.000	1	107.6760	0.000	1	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6]2H)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6]2H)(H)	106.9700	0.000	1	106.9700	0.000	1	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CHHN)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CHHN)(H)	108.8263	0.666	4	108.8263	0.443	4	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CSiCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CSiCH)(H)	107.9070	0.000	1	107.9070	0.000	1	107.6673	2.331	97	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:H-1:	S(C[6a]C[6a]2)(NHS)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)2(H)	S(C[6a]C[6a]2)(NHS)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(SC[6a]OO)2(H)	105.7840	0.000	1	105.7840	0.000	1	105.7840	0.000	1	107.7796	1.991	209	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:N-2:	S(C[6a]C[6a]2)(NCN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CH)(SC[6a]OO)(NC)	S(C[6a]C[6a]2)(NCN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]OO)(NC)	108.2510	0.000	1	108.2510	0.000	1	108.2510	0.000	1	105.0660	3.817	10	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:N-2:	S(C[6a]C[6a]2)(NCN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)(NC)	S(C[6a]C[6a]2)(NCN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(NC)	107.5240	0.331	2	107.5240	0.110	2	106.2653	4.807	3	105.0660	3.817	10	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:N-2:	S(C[6a]C[6a]2)(NCN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CH3)(NO)	S(C[6a]C[6a]2)(NCN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CH3)(NO)	103.7480	0.000	1	103.7480	0.000	1	106.2653	4.807	3	105.0660	3.817	10	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:S-2:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6]CH)(SN)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6]CH)(SN)	103.1275	0.501	2	103.1275	0.251	2	103.1275	0.251	2	105.0660	3.817	10	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-2:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)2(CC)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2(CC)	104.3395	0.363	4	104.3395	0.132	4	104.3395	0.132	4	105.0660	3.817	10	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(CC[5a]HH)(SC[6a]OO)(COO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(CC[5a]HH)(SC[6a]OO)(COO)	103.6180	0.000	1	103.6180	0.000	1	106.6997	2.384	34	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]2H)(SC[6a]OO)(COO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]2H)(SC[6a]OO)(COO)	106.3780	0.000	1	106.3780	0.000	1	106.6997	2.384	34	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CH)(SC[6a]OO)(CCC)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]OO)(CCC)	107.9723	2.004	4	107.9723	4.014	4	106.6997	2.384	34	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CH)(SC[6a]OO)(CC[4]H)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]OO)(CC[4]H)	105.9430	0.000	1	105.9430	0.000	1	106.6997	2.384	34	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCC)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CCC)	107.8522	1.162	4	107.8522	1.351	4	106.6997	2.384	34	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCF)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CCF)	107.1900	0.882	2	107.1900	0.779	2	106.6997	2.384	34	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CCH)	105.7505	1.039	4	105.7505	1.079	4	106.6997	2.384	34	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCN)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CCN)	106.8675	4.068	2	106.8675	16.549	2	106.6997	2.384	34	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CCO)	106.2469	0.989	7	106.2469	0.978	7	106.6997	2.384	34	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	108.8660	0.000	1	108.8660	0.000	1	106.6997	2.384	34	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CC[4]H)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CC[4]H)	107.0860	0.737	2	107.0860	0.543	2	106.6997	2.384	34	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CC[4]O)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CC[4]O)	105.7900	0.000	1	105.7900	0.000	1	106.6997	2.384	34	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	105.4990	0.000	1	105.4990	0.000	1	106.6997	2.384	34	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CC[5]H)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CC[5]H)	106.9400	0.000	1	106.9400	0.000	1	106.6997	2.384	34	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	105.8550	0.000	1	105.8550	0.000	1	106.6997	2.384	34	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CClC)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CClC)	106.5850	0.000	1	106.5850	0.000	1	106.6997	2.384	34	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:C-3:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(CCO)	103.5160	0.000	1	103.5160	0.000	1	104.4412	12.230	4	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:C-3:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(CCO)	102.6840	0.000	1	102.6840	0.000	1	104.4412	12.230	4	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:C-3:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6,6a]N[6]H)(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6,6a]N[6]H)(SC[6a]OO)(CCH)	101.9650	0.000	1	101.9650	0.000	1	104.4412	12.230	4	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:C-3:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)(CCN)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(CCN)	109.6000	0.000	1	109.6000	0.000	1	104.4412	12.230	4	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	N(SC[6a]OO)(CH3)(CCH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CH3)(CCH)	107.6300	0.000	1	107.6300	0.000	1	106.1280	2.288	27	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)(CBrC)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(CBrC)	106.5430	0.000	1	106.5430	0.000	1	106.1280	2.288	27	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)(CCC)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(CCC)	108.1480	0.000	1	108.1480	0.000	1	106.1280	2.288	27	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)(CCH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(CCH)	105.5571	1.793	7	105.5571	3.216	7	106.1280	2.288	27	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)(CCO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(CCO)	106.9556	0.997	5	106.9556	0.994	5	106.1280	2.288	27	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[3]HH)(CCO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[3]HH)(CCO)	105.1090	0.000	1	105.1090	0.000	1	106.1280	2.288	27	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[4]HH)(CCH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[4]HH)(CCH)	106.2170	0.000	1	106.2170	0.000	1	106.1280	2.288	27	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[4]HH)(CCN)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[4]HH)(CCN)	106.3010	0.000	1	106.3010	0.000	1	106.1280	2.288	27	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6]HH)(CCO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6]HH)(CCO)	106.1440	0.000	1	106.1440	0.000	1	106.1280	2.288	27	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CH3)(CCC)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CH3)(CCC)	105.1630	1.805	3	105.1630	3.259	3	106.1280	2.288	27	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CH3)(CCO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CH3)(CCO)	106.1850	3.632	2	106.1850	13.189	2	106.1280	2.288	27	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CH3)(CNO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CH3)(CNO)	106.3610	0.000	1	106.3610	0.000	1	106.1280	2.288	27	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CHHO)(CCH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CHHO)(CCH)	105.7325	0.234	2	105.7325	0.055	2	106.1280	2.288	27	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-3:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)2(CCC)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2(CCC)	107.3400	1.840	4	107.3400	3.387	4	106.8579	2.185	20	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-3:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)2(CCH)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2(CCH)	104.4835	0.818	2	104.4835	0.669	2	106.8579	2.185	20	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-3:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)2(CC[5]C)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2(CC[5]C)	105.8725	0.623	2	105.8725	0.388	2	106.8579	2.185	20	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-3:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)2(CC[6]H)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2(CC[6]H)	105.7205	0.460	2	105.7205	0.212	2	106.8579	2.185	20	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-3:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)2(CC[6a]C)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2(CC[6a]C)	107.7468	0.737	8	107.7468	0.543	8	106.8579	2.185	20	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-3:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)2(CSeC)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2(CSeC)	106.8355	1.797	2	106.8355	3.228	2	106.8579	2.185	20	106.4490	2.866	85	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCCH)(CCHH)	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){1|F<1>,1|H<1>,3|C<3>}	N(SC[6a]OO)(CCCH)(CCHH)	106.3210	0.000	1	106.3210	0.000	1	106.3210	0.000	1	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:C-4:S-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)2(SC[6a]OO)	107.5960	0.000	1	107.5960	0.000	1	107.5960	0.000	1	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(CC[5a]HH)(SC[6a]OO)(CCHH)	105.0795	1.476	2	105.0795	2.178	2	107.2354	3.598	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	103.1690	0.000	1	103.1690	0.000	1	107.2354	3.598	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5a]HH)(SC[6a]OO)(CCHH)	109.1750	0.000	1	109.1750	0.000	1	107.2354	3.598	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]2H)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]2H)(SC[6a]OO)(CCHH)	106.3140	0.000	1	106.3140	0.000	1	107.2354	3.598	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]2H)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]2H)(SC[6a]OO)(CH3)	108.0820	0.000	1	108.0820	0.000	1	107.2354	3.598	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]OO)(CCHH)	107.3750	0.588	2	107.3750	0.346	2	107.2354	3.598	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CH)(SC[6a]OO)(CC[3]HH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]OO)(CC[3]HH)	107.5380	0.000	1	107.5380	0.000	1	107.2354	3.598	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CH)(SC[6a]OO)(CSnCH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]OO)(CSnCH)	107.3140	0.805	2	107.3140	0.648	2	107.2354	3.598	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]C[5]H)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]C[5]H)(SC[6a]OO)(CCHH)	106.4580	0.000	1	106.4580	0.000	1	107.2354	3.598	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]C[6]H)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]C[6]H)(SC[6a]OO)(CH3)	108.6500	0.000	1	108.6500	0.000	1	107.2354	3.598	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CCCH)	110.0320	0.000	1	110.0320	0.000	1	107.2354	3.598	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CCHH)	109.5760	0.000	1	109.5760	0.000	1	107.2354	3.598	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:S-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5a]HH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5a]HH)(SC[6a]OO)2	105.5260	1.254	2	105.5260	1.574	2	106.0178	1.664	12	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:S-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]OO)2	106.6050	1.357	6	106.6050	1.841	6	106.0178	1.664	12	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:S-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|S<4>}	N(CC[6a]HH)(SC[6a]OO)2	104.1680	0.000	1	105.3830	1.122	4	106.0178	1.664	12	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:S-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)2	105.7880	0.836	3	105.3830	1.122	4	106.0178	1.664	12	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3]-4:S-4:S-4:	S(C[6a]C[6a]2)(NC[3]S)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(C[3]C[3]2H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[3]S)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(C[3]C[3]2H)(SC[6a]OO)2	105.8150	1.150	2	105.8150	1.322	2	105.8150	1.322	2	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5,6]O[5,6]C[5]N[6])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5,6]O[5,6]C[5]N[6])(CC[6a]HH)(SC[6a]OO)	107.1490	0.000	1	107.1490	0.000	1	107.1490	0.000	1	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)	105.5650	0.000	1	105.5650	0.000	1	105.5650	0.000	1	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[5,6]C[6]H)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[5,6]C[6]H)(CC[6a]HH)(SC[6a]OO)	105.5250	0.000	1	105.5250	0.000	1	107.3787	2.745	3	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	108.3055	0.579	2	108.3055	0.335	2	107.3787	2.745	3	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	106.4040	0.000	1	106.4040	0.000	1	107.3520	2.197	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(CCHH)	108.0980	0.421	2	108.0980	0.178	2	107.3520	2.197	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(CH3)	104.2370	0.000	1	104.2370	0.000	1	107.3520	2.197	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	107.8593	1.256	7	107.8593	1.578	7	107.3520	2.197	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	107.0580	2.510	2	107.0580	6.301	2	107.3520	2.197	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCCH)	106.4350	0.000	1	106.4350	0.000	1	107.3520	2.197	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]N[5a,6]C[6]H)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]N[5a,6]C[6]H)(SC[6a]OO)(CCCH)	107.8770	0.000	1	107.8770	0.000	1	107.3520	2.197	15	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:S-4:	S(C[6a]C[6a]2)(NC[6]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)2	105.8143	1.027	4	105.8143	1.055	4	105.6463	3.229	12	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:S-4:	S(C[6a]C[6a]2)(NC[6]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)2	105.5624	2.144	8	105.5624	4.597	8	105.6463	3.229	12	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCHH)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SNOO){1|C<3>,1|H<1>,1|O<2>}	N(SC[6a]OO)(CCHH)(CH3)	103.4170	0.000	1	103.4170	0.000	1	107.5772	2.355	26	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(CCCH)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)(CCHH)	109.1300	0.805	2	109.1300	0.648	2	107.5772	2.355	26	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(CCCH)2	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)2	108.1650	0.000	1	108.1650	0.000	1	107.5772	2.355	26	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCCH)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)(CCHH)	107.8388	1.274	8	107.8388	1.623	8	107.5772	2.355	26	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCCH)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)(CH3)	108.2250	0.000	1	108.2250	0.000	1	107.5772	2.355	26	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCCH)2	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)2	107.9980	0.100	2	107.9980	0.010	2	107.5772	2.355	26	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)2	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)2	107.3719	1.651	9	107.3719	2.727	9	107.5772	2.355	26	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[3]HH)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[3]HH)(CCHH)	107.1290	0.000	1	107.1290	0.000	1	107.5772	2.355	26	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5]CH)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]CH)(CCHH)	106.7590	0.000	1	106.7590	0.000	1	107.5772	2.355	26	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(SCOO)(CH3)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(SCOO)(CH3)	107.7600	0.000	1	107.7600	0.000	1	106.6054	1.492	11	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)2(CH3)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2(CH3)	108.1320	0.190	2	108.1320	0.036	2	106.6054	1.492	11	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)2(CCHH)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2(CCHH)	106.5850	0.313	6	106.5850	0.098	6	106.6054	1.492	11	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)2(CC[5]HH)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2(CC[5]HH)	104.5625	0.220	2	104.5625	0.048	2	106.6054	1.492	11	106.8884	2.698	100	106.6839	2.394	1404	106.6839	2.394	1404
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	2:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	N[6a]-2:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]N[6a])(NHH)(O)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]N[6a])(NHH)(O)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>}	N(SC[6a]OO)(H)2	106.9600	0.000	1	106.9600	0.000	1	106.9600	0.000	1	106.9600	0.000	1	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:2:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]N[6a])(NHH)(O)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]N[6a])(NHH)(O)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(H)2	107.7690	0.000	1	107.7690	0.000	1	107.3085	0.424	2	107.3085	0.424	2	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:2:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]N[6a])(NHH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]N[6a])(NHH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(H)2	106.8480	0.000	1	106.8480	0.000	1	107.3085	0.424	2	107.3085	0.424	2	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:2:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SNOO)	N(SC[6a]OO)(CNO)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CNO)(H)	104.3550	0.000	1	104.3550	0.000	1	104.3550	0.000	1	104.3550	0.000	1	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:2:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(H)	107.6690	0.000	1	107.6690	0.000	1	107.6690	0.000	1	106.8505	1.340	2	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:2:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)(H)	106.0320	0.000	1	106.0320	0.000	1	106.0320	0.000	1	106.8505	1.340	2	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	107.1145	1.532	4	107.1145	2.348	4	107.1145	2.348	4	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-3:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]C[5])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]C[5])(SC[6a]OO)(H)	106.8290	0.000	1	106.8290	0.000	1	106.8290	0.000	1	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,6a]C[5])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5])(SC[6a]OO)(H)	107.1960	0.000	1	107.1960	0.000	1	106.6103	0.491	3	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]2)(SC[6a]OO)(H)	106.3175	0.684	2	106.3175	0.468	2	106.6103	0.491	3	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	107.2493	0.974	4	107.2493	0.949	4	107.0041	1.353	27	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	107.4740	1.177	5	107.4740	1.386	5	107.0041	1.353	27	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|F<1>,1|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	104.6100	0.000	1	107.0620	1.328	13	107.0041	1.353	27	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	107.2663	0.926	12	107.0620	1.328	13	107.0041	1.353	27	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	106.1878	1.238	5	106.1878	1.533	5	107.0041	1.353	27	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2)(SC[6a]OO)(H)	104.5010	0.000	1	104.5010	0.000	1	104.5010	0.000	1	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	108.8110	0.402	2	108.8110	0.161	2	107.0045	0.806	215	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	105.8230	0.000	1	105.8230	0.000	1	107.0045	0.806	215	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	107.2621	0.728	20	107.2621	0.529	20	107.0045	0.806	215	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	106.1380	0.000	1	106.1380	0.000	1	107.0045	0.806	215	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	107.5064	1.226	5	107.6077	1.130	8	107.0045	0.806	215	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	107.7767	0.939	3	107.6077	1.130	8	107.0045	0.806	215	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]F)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]F)2(SNOO){1|C<3>,2|F<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	105.9005	0.200	2	105.9005	0.040	2	107.0045	0.806	215	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	107.3937	0.881	9	107.3937	0.776	9	107.0045	0.806	215	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	107.4214	0.783	5	107.4214	0.613	5	107.0045	0.806	215	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(H)	106.4800	0.804	3	106.4800	0.646	3	107.0045	0.806	215	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	107.1107	0.853	8	107.1107	0.727	8	107.0045	0.806	215	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	106.2815	0.500	2	106.9457	0.941	107	107.0045	0.806	215	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|S<4>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	106.7120	0.967	3	106.9457	0.941	107	107.0045	0.806	215	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|C<4>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	106.7610	0.000	1	106.9457	0.941	107	107.0045	0.806	215	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(H)	106.9676	0.982	101	106.9457	0.941	107	107.0045	0.806	215	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	106.5498	0.883	13	106.5498	0.780	13	107.0045	0.806	215	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]N[5a,6a]C[5,6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]N[5a,6a]C[5,6a])(SC[6a]OO)(H)	105.8430	0.000	1	105.8430	0.000	1	107.0045	0.806	215	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]N[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]N[6a]2)(SC[6a]OO)(H)	106.9804	0.464	35	106.9804	0.216	35	107.0045	0.806	215	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[4]-3:S-4:H-1:	S(C[6a]C[6a]2)(NN[4]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(N[4]C[4]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NN[4]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(N[4]C[4]2)(SC[6a]OO)(H)	107.3690	0.000	1	107.3690	0.000	1	107.3690	0.000	1	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[5,5]-3:S-4:H-1:	S(C[6a]C[6a]2)(NN[5,5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(N[5,5]C[5,5,6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NN[5,5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(N[5,5]C[5,5,6]2)(SC[6a]OO)(H)	109.3900	0.000	2	109.3900	0.000	2	109.3900	0.000	2	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[5,6]-3:S-4:H-1:	S(C[6a]C[6a]2)(NN[5,6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(N[5,6]C[5,6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NN[5,6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(N[5,6]C[5,6]2)(SC[6a]OO)(H)	106.6894	0.612	8	106.6894	0.374	8	106.6894	0.374	8	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NN[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(N[5a]C[5a]S[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NN[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(N[5a]C[5a]S[5a])(SC[6a]OO)(H)	104.5400	0.000	1	104.5400	0.000	1	104.5400	0.000	1	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[6]-3:S-4:H-1:	S(C[6a]C[6a]2)(NN[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(N[6]C[6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NN[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(N[6]C[6]2)(SC[6a]OO)(H)	106.5028	2.479	5	106.5028	6.145	5	106.5028	6.145	5	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NN[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(N[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NN[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(N[6a]C[6a]2)(SC[6a]OO)(H)	108.5830	1.711	3	108.5830	2.928	3	108.5830	2.928	3	107.0006	1.047	271	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	104.4970	0.000	1	104.4970	0.000	1	104.6010	0.022	2	105.3444	0.799	7	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	104.7050	0.000	1	104.7050	0.000	1	104.6010	0.022	2	105.3444	0.799	7	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCC)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CCC)	104.8060	0.000	1	104.8060	0.000	1	105.4890	0.920	4	105.3444	0.799	7	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CCH)	105.9150	1.379	2	105.9150	1.901	2	105.4890	0.920	4	105.3444	0.799	7	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]H)	105.3200	0.000	1	105.3200	0.000	1	105.4890	0.920	4	105.3444	0.799	7	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-3:S-4:C-3:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[5x3,5x5,20x6]Co)(SC[6a]OO)(CC[6a]C)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[5x3,5x5,20x6]Co)(SC[6a]OO)(CC[6a]C)	106.2530	0.000	1	106.2530	0.000	1	106.2530	0.000	1	105.3444	0.799	7	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-3:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]C[6])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]C[6])(SC[6a]OO)(CH3)	106.0260	0.624	2	106.0260	0.389	2	106.0260	0.389	2	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[4]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[4]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[4]C[4,6]C[4])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[4]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[4]C[4,6]C[4])(CC[6a]HH)(SC[6a]OO)	107.8510	0.000	1	107.8510	0.000	1	107.8510	0.000	1	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5,6]C[5,5,6]C[5,6])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5,6]C[5,5,6]C[5,6])(CC[6a]HH)(SC[6a]OO)	105.4805	0.367	2	105.4805	0.135	2	105.4805	0.135	2	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[4,5]C[5])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[4,5]C[5])(CC[6a]HH)(SC[6a]OO)	106.1890	0.000	1	106.1890	0.000	1	107.2217	7.950	3	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	107.7380	3.782	2	107.7380	14.301	2	107.2217	7.950	3	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CCHH)	107.6840	0.000	1	107.6840	0.000	1	107.1057	0.284	3	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CH3)	106.6350	0.000	1	106.6350	0.000	1	107.1057	0.284	3	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]2)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]2)(SC[6a]OO)(CH3)	106.9980	0.000	1	106.9980	0.000	1	107.1057	0.284	3	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]2)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]2)(CC[6a]HH)(SC[6a]OO)	106.9800	0.000	1	106.9800	0.000	1	106.8053	3.614	3	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	106.7180	2.680	2	106.7180	7.182	2	106.8053	3.614	3	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(NC[5a]C[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a]C[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(SC[6a]OO)	107.1360	0.000	1	107.1360	0.000	1	107.1360	0.000	1	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	108.1850	0.000	1	108.1850	0.000	1	106.8305	2.802	11	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	108.9470	0.000	1	108.9470	0.000	1	106.8305	2.802	11	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	107.6305	0.064	2	107.6305	0.004	2	106.8305	2.802	11	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	106.0478	2.042	5	106.0478	4.172	5	106.8305	2.802	11	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5a]C[5a]O[5a])(SC[6a]OO)(CH3)	106.2520	0.072	2	106.2520	0.005	2	106.8305	2.802	11	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	107.9715	1.296	2	107.9715	1.680	2	107.9715	1.680	2	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]O[6])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]O[6])(SC[6a]OO)(CH3)	110.0270	0.000	1	110.0270	0.000	1	110.0270	0.000	1	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	107.8720	0.000	1	107.8720	0.000	1	105.8431	4.907	7	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(CC[5a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[5a]HH)(SC[6a]OO)	107.8220	0.000	1	107.8220	0.000	1	105.8431	4.907	7	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	105.9673	0.628	3	105.9673	0.394	3	105.8431	4.907	7	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	103.6530	3.314	2	103.6530	10.979	2	105.8431	4.907	7	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	102.9110	0.000	1	102.9110	0.000	1	106.9566	1.464	30	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	109.2020	0.000	1	109.2020	0.000	1	106.9566	1.464	30	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	107.6160	0.427	2	107.6160	0.182	2	106.9566	1.464	30	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	106.9725	1.011	20	106.9725	1.023	20	106.9566	1.464	30	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	106.9250	0.000	1	106.9250	0.000	1	106.9566	1.464	30	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	107.0547	0.447	3	107.0547	0.200	3	106.9566	1.464	30	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	107.1350	0.000	1	107.1350	0.000	1	106.9566	1.464	30	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CHHO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CHHO)	106.6790	0.000	1	106.6790	0.000	1	106.9566	1.464	30	106.8500	2.349	66	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a,6a]C[6a])(NHH)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a,6a]C[6a])(NHH)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO){1|H<1>,3|C<3>}	N(SC[6a]OO)(H)2	108.5230	0.000	1	108.5230	0.000	1	108.5230	0.000	1	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:Cl-1:Cl-1:	S(C[6a]C[6a]2)(NCl2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(Cl)2	S(C[6a]C[6a]2)(NCl2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(Cl)2	107.4870	0.000	1	107.4870	0.000	1	107.4870	0.000	1	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(SC[6a]OO)(H)2	107.1970	0.000	1	108.3150	1.006	3	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SNOO){1|N<3>,2|C<3>}	N(SC[6a]OO)(H)2	108.8740	0.371	2	108.3150	1.006	3	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SNOO){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	N(SC[6a]OO)(H)2	108.1030	0.810	2	108.1030	0.657	2	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(SNOO){1|C<3>,1|H<1>,1|S<4>}	N(SC[6a]OO)(H)2	110.7490	0.000	1	110.7490	0.000	1	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO){1|C<3>,1|H<1>,1|S<4>}	N(SC[6a]OO)(H)2	108.7226	1.380	20	108.7226	1.905	20	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(SC[6a]OO)(H)2	110.6260	0.000	1	110.6260	0.000	1	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,1|H<1>,1|N<3>}	N(SC[6a]OO)(H)2	110.0577	1.703	3	108.9125	1.171	21	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,1|H<1>,1|S<4>}	N(SC[6a]OO)(H)2	108.7560	0.000	1	108.9125	1.171	21	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(H)2	108.7196	0.902	17	108.9125	1.171	21	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(H)2	107.3180	0.000	1	107.3180	0.000	1	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SNOO){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	N(SC[6a]OO)(H)2	108.2832	0.389	4	108.2832	0.151	4	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(SC[6a]OO)(H)2	105.9940	0.000	1	108.7390	2.120	31	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(H)2	108.6342	1.674	4	108.7390	2.120	31	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|S<4>}	N(SC[6a]OO)(H)2	109.0710	0.000	1	108.7390	2.120	31	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>}	N(SC[6a]OO)(H)2	108.8523	1.402	25	108.7390	2.120	31	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(H)2	109.4137	2.412	3	109.4137	5.817	3	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(SC[6a]OO)(H)2	107.8580	0.458	2	108.4485	0.312	6	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(H)2	108.7438	0.319	4	108.4485	0.312	6	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SNOO){1|C<3>,1|H<1>}	N(SC[6a]OO)(H)2	107.8180	0.000	1	107.8180	0.000	1	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(SC[6a]OO)(H)2	108.5957	0.571	3	108.4095	1.361	110	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	N(SC[6a]OO)(H)2	107.2970	0.000	1	108.4095	1.361	110	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(H)2	108.4237	1.195	102	108.4095	1.361	110	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|N<3>}	N(SC[6a]OO)(H)2	107.8290	0.000	1	108.4095	1.361	110	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	N(SC[6a]OO)(H)2	108.4380	0.000	1	108.4095	1.361	110	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|H<1>,2|C<3>}	N(SC[6a]OO)(H)2	107.3210	0.000	1	108.4095	1.361	110	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){2|Cl<1>,1|C<3>}	N(SC[6a]OO)(H)2	109.1540	0.000	1	108.4095	1.361	110	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(SNOO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(SNOO){1|C<3>,1|H<1>}	N(SC[6a]OO)(H)2	106.6675	3.332	4	106.6675	11.105	4	108.5287	1.721	208	108.5237	1.710	210	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:N-2:H-1:	S(C[6a]C[6a,6a]C[6a])(NHN)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(NC)(H)	S(C[6a]C[6a,6a]C[6a])(NHN)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO){1|H<1>,3|C<3>}	N(SC[6a]OO)(NC)(H)	107.4510	0.000	1	107.4510	0.000	1	107.4510	0.000	1	107.3485	0.899	70	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-2:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(SC[6a]OO)(NC)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC)(H)	106.2510	0.000	1	106.2510	0.000	1	107.3580	0.843	64	107.3485	0.899	70	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-2:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NC)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC)(H)	107.4124	0.919	59	107.4124	0.845	59	107.3580	0.843	64	107.3485	0.899	70	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-2:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NC[5])(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC[5])(H)	106.4360	0.000	1	106.4360	0.000	1	107.3580	0.843	64	107.3485	0.899	70	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-2:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NC[5a])(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC[5a])(H)	107.7680	0.000	1	107.7680	0.000	1	107.3580	0.843	64	107.3485	0.899	70	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-2:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NC[6])(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC[6])(H)	106.5650	0.672	2	106.5650	0.451	2	107.3580	0.843	64	107.3485	0.899	70	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:O-2:H-1:	S(C[6a]C[6a]2)(NHO)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(SC[6a]OO)(OC)(H)	S(C[6a]C[6a]2)(NHO)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(OC)(H)	107.0050	0.117	2	107.0050	0.014	2	107.7410	1.016	4	107.3485	0.899	70	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:O-2:H-1:	S(C[6a]C[6a]2)(NHO)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(OC)(H)	S(C[6a]C[6a]2)(NHO)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(OC)(H)	107.8180	0.000	1	107.8180	0.000	1	107.7410	1.016	4	107.3485	0.899	70	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:O-2:H-1:	S(C[6a]C[6a]2)(NHO)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(OH)(H)	S(C[6a]C[6a]2)(NHO)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(OH)(H)	109.1360	0.000	1	109.1360	0.000	1	107.7410	1.016	4	107.3485	0.899	70	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-2:H-1:	S(C[6a]C[6a]2)(NHS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(SN)(H)	S(C[6a]C[6a]2)(NHS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(SN)(H)	105.0650	0.000	1	105.0650	0.000	1	105.0650	0.000	1	107.3485	0.899	70	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,1|H<1>,1|O<2>}	N(SC[6a]OO)(CCO)(H)	104.6690	0.000	1	104.6690	0.000	1	106.2490	2.039	21	106.5000	2.295	36	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCC)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCC)(H)	107.1588	1.169	5	107.1588	1.367	5	106.2490	2.039	21	106.5000	2.295	36	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCH)(H)	106.4200	1.365	2	106.4200	1.862	2	106.2490	2.039	21	106.5000	2.295	36	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5]C)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]C)(H)	107.1393	0.956	3	107.1393	0.913	3	106.2490	2.039	21	106.5000	2.295	36	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5a]C)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5a]C)(H)	105.1860	0.000	1	105.1860	0.000	1	106.2490	2.039	21	106.5000	2.295	36	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6a]C)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6a]C)(H)	107.1715	1.801	2	107.1715	3.244	2	106.2490	2.039	21	106.5000	2.295	36	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6a]O)(H)	105.7732	1.601	4	105.7732	2.562	4	106.2490	2.039	21	106.5000	2.295	36	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CNO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CNO)(H)	104.6100	0.106	2	104.6100	0.011	2	106.2490	2.039	21	106.5000	2.295	36	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CNS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CNS)(H)	104.6660	0.000	1	104.6660	0.000	1	106.2490	2.039	21	106.5000	2.295	36	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-3:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NCH)(H)	107.4695	1.021	6	107.4695	1.043	6	106.8515	2.597	15	106.5000	2.295	36	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-3:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NC[5]H)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	N(SC[6a]OO)(NC[5]H)(H)	104.8220	0.000	1	104.8220	0.000	1	106.8515	2.597	15	106.5000	2.295	36	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-3:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NC[5a]H)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(SC[6a]OO)(NC[5a]H)(H)	105.2015	3.150	2	106.4975	5.606	4	106.8515	2.597	15	106.5000	2.295	36	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-3:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NC[5a]H)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	N(SC[6a]OO)(NC[5a]H)(H)	107.7935	0.419	2	106.4975	5.606	4	106.8515	2.597	15	106.5000	2.295	36	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-3:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NCuC)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NCuC)(H)	104.5810	0.000	1	104.5810	0.000	1	106.8515	2.597	15	106.5000	2.295	36	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-3:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NHH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NHH)(H)	107.2110	0.000	1	107.2110	0.000	1	106.8515	2.597	15	106.5000	2.295	36	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-3:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NHS)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NHS)(H)	107.6755	0.875	2	107.6755	0.765	2	106.8515	2.597	15	106.5000	2.295	36	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6a]C)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6a]C)(CCHH)	106.9710	0.000	1	106.9710	0.000	1	106.9710	0.000	1	107.1554	3.163	5	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-3:C-4:	S(C[6a]C[6a]2)(NCN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(NC[6a]C)(CHHN)	S(C[6a]C[6a]2)(NCN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC[6a]C)(CHHN)	108.1347	1.039	3	108.1347	1.080	3	108.1347	1.080	3	107.1554	3.163	5	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:3:4:	N-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C[6a]-3:S-4:	S(NC[5,6]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(SC[6a]OO)	S(NC[5,6]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(SC[6a]OO)	104.4020	0.000	1	104.4020	0.000	1	104.4020	0.000	1	107.1554	3.163	5	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[5,6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[5,6a]C[6a])(NCH)(O)2	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CC3)(H)	S(C[6a]C[5,6a]C[6a])(NCH)(O)2	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(SNOO){1|Br<1>,1|C<3>,2|C<4>}	N(SC[6a]OO)(CC3)(H)	108.6805	0.624	2	108.6805	0.390	2	108.6805	0.390	2	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6,6a]C[6a])(NCH)(O)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SNOO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6,6a]C[6a])(NCH)(O)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SNOO){1|Ga<6>,1|C<3>,1|C<4>,1|S<4>}	N(CC[6a]HH)(SC[6a]OO)(H)	106.6560	0.000	1	106.6560	0.000	1	106.6560	0.000	1	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(CC[3,5,5]HH)(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(CC[3,5,5]HH)(SC[6a]OO)(H)	105.4660	0.000	1	105.4660	0.000	1	107.3657	3.172	7	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(CC[5,5,6]HH)(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(CC[5,5,6]HH)(SC[6a]OO)(H)	105.9490	0.000	1	105.9490	0.000	1	107.3657	3.172	7	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(CC[6a]2H)(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(CC[6a]2H)(SC[6a]OO)(H)	105.7920	0.000	1	105.7920	0.000	1	107.3657	3.172	7	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(CC[6a]HH)(SC[6a]OO)(H)	107.9860	0.000	1	107.9860	0.000	1	107.3657	3.172	7	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO)	N(CC[6a]CH)(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO){1|H<1>,3|C<3>}	N(CC[6a]CH)(SC[6a]OO)(H)	110.0450	0.000	1	110.0450	0.000	1	107.3657	3.172	7	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO){1|H<1>,3|C<3>}	N(CC[6a]HH)(SC[6a]OO)(H)	108.1610	1.454	2	108.1610	2.114	2	107.3657	3.172	7	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CC[5]HH)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(SC[6a]OO)(CC[5]HH)(H)	107.1610	0.000	1	107.1610	0.000	1	107.3128	1.200	9	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){1|F<1>,1|H<1>,3|C<3>}	N(SC[6a]OO)(CCCH)(H)	107.7690	1.302	2	107.9635	1.507	4	107.3128	1.200	9	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(SC[6a]OO)(CCCH)(H)	108.1580	1.635	2	107.9635	1.507	4	107.3128	1.200	9	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(SC[6a]OO)(CCHH)(H)	106.8880	0.848	3	106.8880	0.718	3	107.3128	1.200	9	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CC[6]2H)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(SC[6a]OO)(CC[6]2H)(H)	106.1360	0.000	1	106.1360	0.000	1	107.3128	1.200	9	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO)	N(CC[6a]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(CC[6a]2H)(SC[6a]OO)(H)	105.3510	0.024	2	105.3510	0.001	2	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO)	N(CC[6a]CH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(CC[6a]CH)(SC[6a]OO)(H)	105.7845	0.200	2	105.7845	0.040	2	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(CC[6a]CH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]OO)(H)	107.8800	0.000	1	107.8800	0.000	1	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]C[5]H)(SC[6a]OO)(H)	103.5210	0.000	1	103.5210	0.000	1	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,1|C<4>,1|S<4>}	N(CC[6a]HH)(SC[6a]OO)(H)	108.0575	0.118	2	107.4820	0.554	4	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|H<1>,2|C<3>}	N(CC[6a]HH)(SC[6a]OO)(H)	106.9065	0.569	2	107.4820	0.554	4	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5,5,6]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5,5,6]HH)(SC[6a]OO)(H)	107.5015	0.971	2	107.5015	0.943	2	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5,6]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5,6]HH)(SC[6a]OO)(H)	108.1080	0.000	1	108.1080	0.000	1	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5a]CH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5a]CH)(SC[6a]OO)(H)	108.0282	0.558	5	108.0282	0.312	5	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5a]C[6a]C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5a]C[6a]C)(SC[6a]OO)(H)	109.9460	0.477	2	109.9460	0.227	2	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5a]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5a]HH)(SC[6a]OO)(H)	107.7140	0.000	1	107.7140	0.000	1	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]2H)(SC[6a]OO)(H)	108.7837	1.310	8	108.7837	1.717	8	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CC)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CC)(SC[6a]OO)(H)	108.9470	0.000	1	108.9470	0.000	1	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]OO)(H)	107.9169	1.117	58	107.9169	1.248	58	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CP)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CP)(SC[6a]OO)(H)	106.8310	0.000	1	106.8310	0.000	1	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]C[3]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]C[3]H)(SC[6a]OO)(H)	106.5890	0.000	1	106.5890	0.000	1	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]C[5]H)(SC[6a]OO)(H)	107.1600	0.779	4	107.1600	0.606	4	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]C[6]H)(SC[6a]OO)(H)	106.6270	0.911	4	106.6270	0.831	4	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|S<4>}	N(CC[6a]HH)(SC[6a]OO)(H)	109.1160	0.000	1	108.2527	1.000	13	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(H)	108.1808	1.009	12	108.2527	1.000	13	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]SiH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]SiH)(SC[6a]OO)(H)	108.7960	0.000	1	108.7960	0.000	1	107.8349	1.578	112	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3x6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	108.2670	0.000	1	108.2670	0.000	1	109.4475	1.921	17	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3x6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	105.5590	0.000	1	105.5590	0.000	1	109.4475	1.921	17	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3x6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	109.1290	0.000	1	109.7855	0.893	15	109.4475	1.921	17	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3x6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	109.8324	0.962	14	109.7855	0.893	15	109.4475	1.921	17	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[4]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[4]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[4]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	107.5350	0.255	2	107.5350	0.065	2	108.0758	0.422	5	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[4]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[4]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[4]C[4]2C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[4]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[4]C[4]2C)(SC[6a]OO)(H)	108.4363	0.569	3	108.4363	0.324	3	108.0758	0.422	5	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5,6]C[5,5,6]C[5,6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(SC[6a]OO)(H)	108.2290	0.000	1	108.2290	0.000	1	107.5812	1.313	4	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5,6]C[5,6]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5,6]C[5,6]2H)(SC[6a]OO)(H)	108.1120	0.190	2	108.1120	0.036	2	107.5812	1.313	4	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5,6]N[5,6]C[5]C[6])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5,6]N[5,6]C[5]C[6])(SC[6a]OO)(H)	105.8720	0.000	1	105.8720	0.000	1	107.5812	1.313	4	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[5]C[5]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	108.8940	0.000	1	108.8940	0.000	1	108.0894	1.623	36	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[3,5]C[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[3,5]C[5]H)(SC[6a]OO)(H)	108.0195	1.459	4	108.0195	2.128	4	108.0894	1.623	36	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	108.5790	0.815	4	108.5790	0.664	4	108.0894	1.623	36	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	107.4730	0.000	1	107.4730	0.000	1	108.0894	1.623	36	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,6a]C[5]C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5]C)(SC[6a]OO)(H)	109.5510	0.000	1	109.5510	0.000	1	108.0894	1.623	36	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	108.3088	2.253	5	108.3088	5.076	5	108.0894	1.623	36	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	105.8910	0.000	1	105.8910	0.000	1	108.0894	1.623	36	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,6a]O[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,6a]O[5]H)(SC[6a]OO)(H)	108.1300	0.000	1	108.1300	0.000	1	108.0894	1.623	36	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]2C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]2C)(SC[6a]OO)(H)	109.4190	0.000	1	109.4190	0.000	1	108.0894	1.623	36	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	107.7207	0.967	15	107.7207	0.936	15	108.0894	1.623	36	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]N[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]N[5]H)(SC[6a]OO)(H)	108.8060	0.000	1	108.8060	0.000	1	108.0894	1.623	36	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5]O[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]O[5]H)(SC[6a]OO)(H)	109.3060	0.000	1	109.3060	0.000	1	108.0894	1.623	36	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6,6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6,6]C[3x6]C[6,6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6,6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6,6]C[3x6]C[6,6]H)(SC[6a]OO)(H)	107.9620	0.000	1	107.9620	0.000	1	107.9620	0.000	1	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(H)	106.3860	0.000	1	106.3860	0.000	1	107.7813	2.573	59	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	103.1970	0.000	1	103.1970	0.000	1	107.7813	2.573	59	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(H)	106.5623	2.202	3	106.5623	4.850	3	107.7813	2.573	59	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(H)	109.5050	0.000	1	109.5050	0.000	1	107.7813	2.573	59	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[6]C[6]2C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2C)(SC[6a]OO)(H)	107.4550	0.000	1	107.4550	0.000	1	107.7813	2.573	59	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(H)	109.3583	1.291	3	109.3583	1.666	3	107.7813	2.573	59	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[5,6]C[6]C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[5,6]C[6]C)(SC[6a]OO)(H)	109.5430	0.000	1	109.5430	0.000	1	107.7813	2.573	59	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	107.0155	1.518	8	107.0155	2.306	8	107.7813	2.573	59	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	108.7765	0.196	2	108.7765	0.038	2	107.7813	2.573	59	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6,6]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6,6]C[6]H)(SC[6a]OO)(H)	104.7840	0.000	1	104.7840	0.000	1	107.7813	2.573	59	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	107.5993	0.410	3	107.5993	0.168	3	107.7813	2.573	59	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2C)(SC[6a]OO)(H)	108.8647	1.729	3	108.8647	2.988	3	107.7813	2.573	59	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(H)	107.9787	1.346	29	107.9787	1.812	29	107.7813	2.573	59	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]N[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]N[6]H)(SC[6a]OO)(H)	108.8420	0.000	1	108.8420	0.000	1	107.7813	2.573	59	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]O[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]O[6]H)(SC[6a]OO)(H)	107.1700	0.000	1	107.1700	0.000	1	107.7813	2.573	59	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:Cl-1:	S(C[6a]C[6a]2)(NClC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)(Cl)	S(C[6a]C[6a]2)(NClC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(Cl)	107.9220	0.000	1	107.9220	0.000	1	107.8240	0.019	2	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:Cl-1:	S(C[6a]C[6a]2)(NClC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CH3)(Cl)	S(C[6a]C[6a]2)(NClC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CH3)(Cl)	107.7260	0.000	1	107.7260	0.000	1	107.8240	0.019	2	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SNOO){1|C<3>,1|H<1>,1|S<2>}	N(SC[6a]OO)(CCHH)(H)	108.3150	0.000	1	108.3150	0.000	1	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CC[6]HH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>}	N(SC[6a]OO)(CC[6]HH)(H)	107.7290	0.000	1	107.7290	0.000	1	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(SNOO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(SNOO){1|H<1>,2|C<3>}	N(SC[6a]OO)(CCCH)(H)	108.4830	2.396	2	108.4830	5.739	2	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(SC[6a]OO)(CCCH)(H)	107.0990	0.057	2	107.0990	0.003	2	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)(H)	105.7080	0.000	1	105.7080	0.000	1	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(H)	107.6475	1.749	2	107.6475	3.058	2	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	N(SC[6a]OO)(CCCH)(H)	109.1020	0.000	1	109.1020	0.000	1	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(H)	107.4430	0.000	1	107.4430	0.000	1	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)(H)	106.8090	0.000	1	106.8090	0.000	1	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(CC3)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC3)(H)	106.8595	1.640	10	106.8595	2.688	10	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)(H)	109.0367	1.694	14	109.0367	2.868	14	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(H)	107.0304	1.718	10	107.0304	2.952	10	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(CC[6]HH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6]HH)(H)	108.8060	0.000	1	108.8060	0.000	1	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(CH3)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CH3)(H)	106.1910	0.000	1	106.1910	0.000	1	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)(H)	108.2440	0.000	1	108.2440	0.000	1	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	N(SC[6a]OO)(CH3)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CH3)(H)	106.3740	0.000	1	106.3740	0.000	1	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SNOO)	N(SC[6a]OO)(CC3)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SNOO){2|C<3>}	N(SC[6a]OO)(CC3)(H)	107.4300	0.000	1	107.4300	0.000	1	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC3)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC3)(H)	107.2653	2.935	6	107.2653	8.614	6	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|C<4>}	N(SC[6a]OO)(CCCH)(H)	108.1010	0.000	1	107.5646	1.911	76	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)(H)	107.5574	1.390	75	107.5646	1.911	76	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCCP)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCP)(H)	105.2980	0.000	1	105.2980	0.000	1	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(H)	107.4813	1.294	73	107.4831	1.652	74	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|H<1>,2|C<3>}	N(SC[6a]OO)(CCHH)(H)	107.6150	0.000	1	107.4831	1.652	74	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[3]CH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[3]CH)(H)	108.3300	0.000	1	108.3300	0.000	1	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[3]HH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[3]HH)(H)	108.0448	1.246	5	108.0448	1.553	5	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[3]HP)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[3]HP)(H)	108.8060	0.136	2	108.8060	0.018	2	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5]CC)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]CC)(H)	104.0325	1.730	2	104.0325	2.994	2	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5]CH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]CH)(H)	108.8775	0.805	2	108.8775	0.649	2	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5]HH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]HH)(H)	106.8621	1.687	9	106.8621	2.847	9	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6]CC)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6]CC)(H)	109.0560	0.000	1	109.0560	0.000	1	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6]CH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6]CH)(H)	109.2407	0.722	3	109.2407	0.521	3	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6]HH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|S<4>}	N(SC[6a]OO)(CC[6]HH)(H)	108.2350	0.000	1	107.4881	0.589	15	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6]HH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6]HH)(H)	107.4347	0.767	14	107.4881	0.589	15	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CSiCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CSiCH)(H)	106.9633	0.398	3	106.9633	0.159	3	107.5510	2.217	251	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:H-1:	S(C[6a]C[6a]2)(NHS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)2(H)	S(C[6a]C[6a]2)(NHS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2(H)	106.0330	0.675	6	106.0330	0.455	6	106.0330	0.455	6	107.7259	2.135	512	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-2:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CC)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CC)	104.9270	1.665	2	104.9270	2.771	2	104.9270	2.771	2	105.8450	2.457	13	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:O-2:	S(C[6a]C[6a]2)(NCO)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(CCHH)(OC)	S(C[6a]C[6a]2)(NCO)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(OC)	106.0710	0.000	1	106.0710	0.000	1	106.7975	1.056	2	105.8450	2.457	13	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:O-2:	S(C[6a]C[6a]2)(NCO)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6]CH)(OC)	S(C[6a]C[6a]2)(NCO)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6]CH)(OC)	107.5240	0.000	1	107.5240	0.000	1	106.7975	1.056	2	105.8450	2.457	13	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:S-2:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)(SC)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(SC)	108.3330	0.000	1	108.3330	0.000	1	108.3330	0.000	1	105.8450	2.457	13	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:O-2:	S(C[6a]C[6a]2)(NOS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)2(OS)	S(C[6a]C[6a]2)(NOS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2(OS)	107.4515	0.803	2	107.4515	0.644	2	107.4515	0.644	2	105.8450	2.457	13	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:S-2:	S(C[6a]C[6a]2)(NSS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)2(SC)	S(C[6a]C[6a]2)(NSS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2(SC)	104.8833	0.960	6	104.8833	0.922	6	104.8833	0.922	6	105.8450	2.457	13	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CH)(SC[6a]OO)(CCC)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]OO)(CCC)	110.2700	0.000	1	110.2700	0.000	1	106.8663	2.383	19	107.0610	2.998	35	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCC)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CCC)	106.9360	0.000	1	106.9360	0.000	1	106.8663	2.383	19	107.0610	2.998	35	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCF)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CCF)	104.8020	0.000	1	104.8020	0.000	1	106.8663	2.383	19	107.0610	2.998	35	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CCH)	105.5705	0.071	2	105.5705	0.005	2	106.8663	2.383	19	107.0610	2.998	35	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCN)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CCN)	104.7550	0.000	1	104.7550	0.000	1	106.8663	2.383	19	107.0610	2.998	35	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CCO)	106.9876	0.641	5	106.9876	0.411	5	106.8663	2.383	19	107.0610	2.998	35	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	108.3950	0.000	1	108.3950	0.000	1	106.8663	2.383	19	107.0610	2.998	35	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	104.8240	0.000	1	104.8240	0.000	1	106.8663	2.383	19	107.0610	2.998	35	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	106.5560	0.557	2	106.5560	0.310	2	106.8663	2.383	19	107.0610	2.998	35	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CClC)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CClC)	107.8215	1.510	4	107.8215	2.280	4	106.8663	2.383	19	107.0610	2.998	35	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:C-3:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(CCH)	107.4550	0.000	1	107.4550	0.000	1	107.8405	0.297	2	107.0610	2.998	35	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:C-3:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)(CC[4]H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(CC[4]H)	108.2260	0.000	1	108.2260	0.000	1	107.8405	0.297	2	107.0610	2.998	35	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)(CCH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(CCH)	105.8473	2.435	3	105.8473	5.927	3	106.8855	4.901	11	107.0610	2.998	35	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)(CNO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(CNO)	109.4110	0.000	1	109.4110	0.000	1	106.8855	4.901	11	107.0610	2.998	35	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[4]HH)(CCH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[4]HH)(CCH)	106.3910	0.000	1	106.3910	0.000	1	106.8855	4.901	11	107.0610	2.998	35	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CH3)(CCN)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CH3)(CCN)	107.0662	2.328	6	107.0662	5.420	6	106.8855	4.901	11	107.0610	2.998	35	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:In-3:	S(C[6a]C[6a]2)(NInC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)(InCN)	S(C[6a]C[6a]2)(NInC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(InCN)	107.8490	0.052	2	107.8490	0.003	2	107.8490	0.003	2	107.0610	2.998	35	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:N-3:	S(C[6a]C[6a]2)(NCN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CH3)(NCH)	S(C[6a]C[6a]2)(NCN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CH3)(NCH)	109.5570	0.000	1	109.5570	0.000	1	109.5570	0.000	1	107.0610	2.998	35	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(CC[6a]HH)(SC[6a]OO)(CCHH)	106.1175	0.220	2	106.1175	0.048	2	106.1175	0.048	2	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C-4:S-4:S-4:	S(C[6a]C[6a,6a]C[6a])(NCS)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(CC[6a]HH)(SC[6a]OO)2	S(C[6a]C[6a,6a]C[6a])(NCS)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(CC[6a]HH)(SC[6a]OO)2	109.3370	0.000	1	109.3370	0.000	1	109.3370	0.000	1	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CH3)2	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SNOO){1|Br<1>,1|H<1>,3|C<3>}	N(SC[6a]OO)(CH3)2	102.1300	0.000	1	102.0660	0.008	2	102.3037	0.174	3	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CH3)2	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SNOO){1|H<1>,1|O<2>,3|C<3>}	N(SC[6a]OO)(CH3)2	102.0020	0.000	1	102.0660	0.008	2	102.3037	0.174	3	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCHH)(CH3)	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(SC[6a]OO)(CCHH)(CH3)	102.7790	0.000	1	102.7790	0.000	1	102.3037	0.174	3	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:C-4:S-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO)	N(CC[6a]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>}	N(CC[6a]HH)2(SC[6a]OO)	108.2990	0.000	1	108.2990	0.000	1	107.4362	1.283	11	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:C-4:S-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]N)(SNOO)	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]N)(SNOO){2|H<1>,3|C<3>}	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	104.5220	0.000	1	104.5220	0.000	1	107.4362	1.283	11	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:C-4:S-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	107.3700	0.000	1	107.3700	0.000	1	107.4362	1.283	11	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:C-4:S-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	107.3090	0.000	1	107.3090	0.000	1	107.4362	1.283	11	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:C-4:S-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(CN[5a]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(CN[5a]CH)(SC[6a]OO)	108.3120	0.000	1	108.3120	0.000	1	107.4362	1.283	11	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:C-4:S-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)2(SC[6a]OO)	107.6643	0.707	6	107.6643	0.499	6	107.4362	1.283	11	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO)	N(CC[6a]HS)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	N(CC[6a]HS)(SC[6a]OO)(CH3)	105.5230	0.000	1	105.5230	0.000	1	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CCCH)	105.7420	0.000	1	105.7420	0.000	1	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CCHH)	105.1395	1.096	4	105.1395	1.202	4	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(CC[5a]HH)(SC[6a]OO)(CCHH)	103.8935	0.087	2	103.8935	0.008	2	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CCCH)	109.4980	0.000	1	109.4980	0.000	1	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5,5,6]HH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5,5,6]HH)(SC[6a]OO)(CCHH)	106.7015	1.083	4	106.7015	1.173	4	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5,6]HH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5,6]HH)(SC[6a]OO)(CCHH)	106.8930	1.731	2	106.8930	2.996	2	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	102.4730	0.000	1	102.4730	0.000	1	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5a]HH)(SC[6a]OO)(CCHH)	107.0002	1.963	5	107.0002	3.855	5	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[5a]HH)(SC[6a]OO)(CC[5]HH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[5a]HH)(SC[6a]OO)(CC[5]HH)	105.7140	0.000	1	105.7140	0.000	1	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]2H)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]2H)(SC[6a]OO)(CCCH)	105.9935	2.951	2	105.9935	8.707	2	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]OO)(CCHH)	108.3923	0.993	3	108.3923	0.985	3	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CH)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]OO)(CH3)	107.0650	0.000	1	107.0650	0.000	1	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CCCH)	108.2900	0.000	1	108.2900	0.000	1	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CCHH)	107.7741	1.074	11	107.7741	1.154	11	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CCHO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CCHO)	104.1300	0.000	1	104.1300	0.000	1	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CC[5]HH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CC[5]HH)	108.1290	0.000	1	108.1290	0.000	1	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CC[6]HH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CC[6]HH)	106.4090	0.000	1	106.4090	0.000	1	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CH3)	107.7310	0.759	3	107.7310	0.577	3	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)(CN[5]CH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CN[5]CH)	103.8060	0.000	1	103.8060	0.000	1	106.7359	3.241	47	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:S-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]CH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]OO)2	106.6323	1.356	10	106.6323	1.838	10	106.2734	1.690	21	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:S-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]C[5]H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]C[5]H)(SC[6a]OO)2	106.6155	1.507	2	106.6155	2.271	2	106.2734	1.690	21	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:S-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|S<4>}	N(CC[6a]HH)(SC[6a]OO)2	106.3293	0.985	3	105.7986	1.428	9	106.2734	1.690	21	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C-4:S-4:S-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(CC[6a]HH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)2	105.5332	1.282	6	105.7986	1.428	9	106.2734	1.690	21	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[3]C)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO)	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[3]C)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>}	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	106.2620	0.000	1	106.2620	0.000	1	106.9677	0.374	3	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[3]C)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[3]C)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,2|H<1>}	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	107.3010	0.000	1	107.3010	0.000	1	106.9677	0.374	3	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[3]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[3]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	107.3400	0.000	1	107.3400	0.000	1	106.9677	0.374	3	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[3]C)(O)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SNOO)	N(C[3]C[3]2C[5])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[3]C)(O)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SNOO){1|C<4>,2|C<3>,2|H<1>}	N(C[3]C[3]2C[5])(SC[6a]OO)(CH3)	107.5300	0.000	1	107.5300	0.000	1	106.5550	0.745	3	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[3]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[3]C[3]2H)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[3]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[3]C[3]2H)(SC[6a]OO)(CCHH)	106.0675	0.252	2	106.0675	0.064	2	106.5550	0.745	3	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3x6]-4:S-4:S-4:	S(C[6a]C[6a]2)(NC[3x6]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[3x6]C[6,6]3)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[3x6]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[3x6]C[6,6]3)(SC[6a]OO)2	106.9465	0.237	2	106.9465	0.056	2	106.9465	0.056	2	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[4]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[4]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[4]C[4]2C)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[4]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[4]C[4]2C)(CC[6a]HH)(SC[6a]OO)	105.9480	0.000	1	105.9480	0.000	1	106.2975	0.244	2	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[4]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[4]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[4]C[4]2H)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[4]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[4]C[4]2H)(CC[6a]HH)(SC[6a]OO)	106.6470	0.000	1	106.6470	0.000	1	106.2975	0.244	2	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(C[5]C[5]2H)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(CCCH)	105.4900	0.000	1	105.4900	0.000	1	105.4900	0.000	1	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:S-4:S-4:	S(C[6a]C[6a]2)(NC[5]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)2	105.4910	0.940	2	105.4910	0.884	2	105.4910	0.884	2	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2H)(CC[6a]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(CC[6a]CH)(SC[6a]OO)	106.2740	0.000	1	106.2740	0.000	1	107.6165	3.605	2	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	108.9590	0.000	1	108.9590	0.000	1	107.6165	3.605	2	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	105.1460	3.350	6	105.1460	11.221	6	105.4520	9.171	10	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	105.0800	2.893	3	105.0800	8.372	3	105.4520	9.171	10	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)	108.4040	0.000	1	108.4040	0.000	1	105.4520	9.171	10	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:S-4:	S(C[6a]C[6a]2)(NC[6]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6,6a]C[6]F)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6,6a]C[6]F)(SC[6a]OO)2	105.3135	2.640	2	105.3135	6.968	2	105.6467	1.399	8	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:S-4:	S(C[6a]C[6a]2)(NC[6]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)2	106.3350	0.955	2	106.3350	0.911	2	105.6467	1.399	8	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:S-4:	S(C[6a]C[6a]2)(NC[6]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(C[6]C[6]2H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)2	105.4693	0.454	4	105.4693	0.206	4	105.6467	1.399	8	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	In-4:S-4:C-4:	S(C[6a]C[6a]2)(NInC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(InN[6]NN)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NInC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(InN[6]NN)(SC[6a]OO)(CCHH)	106.1355	0.077	2	106.1355	0.006	2	106.1355	0.006	2	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCHH)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SNOO){1|C<3>,1|H<1>,1|O<2>}	N(SC[6a]OO)(CCHH)(CH3)	102.8400	0.000	1	102.8400	0.000	1	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCHH)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SNOO){1|C<4>,2|C<3>}	N(SC[6a]OO)(CCHH)(CH3)	105.3440	0.000	1	105.3440	0.000	1	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)(CCHH)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(CH3)	107.3710	0.000	1	107.3710	0.000	1	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(SC[6a]OO)(CCHH)2	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)2	102.3820	0.132	2	102.3820	0.017	2	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(CC3)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC3)(CH3)	103.4160	0.000	1	103.4160	0.000	1	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(CCCH)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)(CCHH)	107.8150	0.000	1	107.8150	0.000	1	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)(CCHH)2	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)2	109.2510	0.000	1	109.2510	0.000	1	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SNOO)	N(SC[6a]OO)(CCHH)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(CH3)	108.6250	0.000	1	108.6250	0.000	1	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCCH)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)(CCHH)	107.7100	1.560	6	107.7100	2.435	6	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(CH3)	107.1501	1.073	9	107.1501	1.151	9	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)2	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	N(SC[6a]OO)(CCHH)2	107.4760	0.000	1	107.3483	1.595	85	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCHH)2	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)2	107.3468	1.271	84	107.3483	1.595	85	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[3]HH)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[3]HH)(CCHH)	106.6120	0.085	2	106.6120	0.007	2	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5]CH)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]CH)(CCHH)	106.8350	0.465	2	106.8350	0.216	2	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5]HH)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]HH)(CCHH)	107.2116	0.940	16	107.2116	0.884	16	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[5]HH)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[5]HH)(CH3)	106.9160	0.000	1	106.9160	0.000	1	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6]HH)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6]HH)(CCHH)	108.1667	0.681	3	108.1667	0.464	3	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CC[6]HH)2	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6]HH)2	107.4280	0.000	1	107.4280	0.000	1	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CH3)2	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CH3)2	108.4250	0.000	1	108.4250	0.000	1	107.2162	2.004	135	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:Ga-4:	S(C[6a]C[6a]2)(NGaC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	N(SC[6a]OO)(CCHH)(GaN3)	S(C[6a]C[6a]2)(NGaC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCHH)(GaN3)	105.9630	0.000	1	105.9630	0.000	1	105.9630	0.000	1	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-4:S-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)(CCCH)(SO3)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)(CCCH)(SO3)	107.0140	0.000	1	107.0140	0.000	1	107.0140	0.000	1	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)2(CCCH)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(SC[6a]OO)2(CCCH)	105.4290	0.000	1	105.4290	0.000	1	105.7805	1.892	20	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	N(SC[6a]OO)2(CCHH)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(SC[6a]OO)2(CCHH)	104.7240	0.000	1	104.7240	0.000	1	105.7805	1.892	20	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	N(SC[6a]OO)2(CH3)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2(CH3)	107.4200	0.000	1	107.4200	0.000	1	105.7805	1.892	20	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)2(CCCH)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2(CCCH)	105.4405	1.941	6	105.4405	3.766	6	105.7805	1.892	20	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)2(CCHH)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2(CCHH)	106.1661	0.915	8	106.1661	0.836	8	105.7805	1.892	20	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)2(CC[6]HH)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2(CC[6]HH)	106.1865	0.879	2	106.1865	0.773	2	105.7805	1.892	20	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(SC[6a]OO)2(CH3)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6a]OO)2(CH3)	103.6930	0.000	1	103.6930	0.000	1	105.7805	1.892	20	106.7585	2.753	277	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:1:	3:3:4:	6:4:1:	N-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	B[5x3,5x5,20x6]-6:S-4:H-1:	S(NB[5x3,5x5,20x6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	N(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(SC[6a]OO)(H)	S(NB[5x3,5x5,20x6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	N(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(SC[6a]OO)(H)	108.2514	1.329	5	108.2514	1.766	5	108.2514	1.766	5	108.2514	1.766	5	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:2:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3x6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[3x6]H)(NS)(O)	C[6a](C[6a]C[6a]H)2(SNNO)	N(C[3x6]C[6,6]3)(SC[6a]NO)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(NS)(O)	C[6a](C[6a]C[6a]H)2(SNNO){1|C<3>,2|H<1>}	N(C[3x6]C[6,6]3)(SC[6a]NO)(H)	107.6590	0.229	2	107.6590	0.052	2	107.6590	0.052	2	108.4163	1.747	3	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:2:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6,6]H)(NS)(O)	C[6a](C[6a]C[6a]H)2(SNNO)	N(C[6,6]C[4,6,6]C[6,6]H)(SC[6a]NO)(H)	S(C[6a]C[6a]2)(NC[6,6]H)(NS)(O)	C[6a](C[6a]C[6a]H)2(SNNO){1|C<3>,2|H<1>}	N(C[6,6]C[4,6,6]C[6,6]H)(SC[6a]NO)(H)	109.9310	0.000	1	109.9310	0.000	1	109.9310	0.000	1	108.4163	1.747	3	107.4018	2.347	1518	107.4018	2.347	1518
952	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:N-3:O-2:	C[6a]-3:C[6a]-3:S-4:	S-4:C-2:H-1:	S(C[6a]C[6a]2)(CC[6a]HH)(NCH)(OH)	C[6a](C[6a]C[6a]H)2(SCNO)	N(SC[6a]CO)(CN)(H)	S(C[6a]C[6a]2)(CC[6a]HH)(NCH)(OH)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	N(SC[6a]CO)(CN)(H)	109.0700	0.000	2	109.0700	0.000	2	109.0700	0.000	2	109.0700	0.000	2	107.4018	2.347	1518	107.4018	2.347	1518