952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5,6]	3:3:1:1:	3:3:4:	4:3:4:	C[5,6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,5,6]-4:C[5,6]-3:S-4:	S(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(SC[6a]OO)	S(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5,6]OO){1|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(SC[6a]OO){1|C<3>,1|O<2>,3|H<1>}	104.8000	0.000	1	104.8000	0.000	1	105.5225	1.044	2	105.5225	1.044	2	105.5225	1.044	2	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5,6]	3:3:1:1:	3:3:4:	4:3:4:	C[5,6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,5,6]-4:C[5,6]-3:S-4:	S(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(SC[6a]OO)	S(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5,6]OO){1|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(SC[6a]OO){5|C<3>}	106.2450	0.000	1	106.2450	0.000	1	105.5225	1.044	2	105.5225	1.044	2	105.5225	1.044	2	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	3:2:4:	C[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:S[5]-2:S-4:	S(C[5]C[5]S[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5]N[5,6]H)(S[5]C[5,6])(SC[6a]OO)	S(C[5]C[5]S[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5]N[5,6]H)(S[5]C[5,6])(SC[6a]OO){1|B<4>,1|N<2>}	104.6430	0.000	1	104.6430	0.000	1	104.6430	0.000	1	104.6430	0.000	1	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	3:3:4:	C[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6a]-3:C[5]-3:S-4:	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[6a])(SC[6a]OO)	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<2>,4|C<3>}	103.4870	0.000	1	103.4870	0.000	1	103.2997	3.164	6	103.8912	1.925	12	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	3:3:4:	C[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6a]-3:C[5]-3:S-4:	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(SC[6a]OO)	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(SC[6a]OO){1|H<1>,3|C<3>}	105.3760	0.000	1	105.3760	0.000	1	103.2997	3.164	6	103.8912	1.925	12	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	3:3:4:	C[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6a]-3:C[5]-3:S-4:	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(SC[6a]OO)	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(SC[6a]OO){1|H<1>,1|N<2>,4|C<3>}	103.9480	2.069	2	102.7338	3.397	4	103.2997	3.164	6	103.8912	1.925	12	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	3:3:4:	C[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6a]-3:C[5]-3:S-4:	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(SC[6a]OO)	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(SC[6a]OO){1|H<1>,1|O<1>,4|C<3>}	101.5195	0.118	2	102.7338	3.397	4	103.2997	3.164	6	103.8912	1.925	12	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:C[5]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5]C[5,6]C[6a])(C[5]N[5]O)(SC[6a]OO)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5]C[5,6]C[6a])(C[5]N[5]O)(SC[6a]OO){1|C<4>,4|C<3>}	104.2020	0.000	1	104.2020	0.000	1	104.4828	0.230	6	103.8912	1.925	12	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:C[5]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5]C[5]C)(C[5]O[5]C)(SC[6a]OO)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5]C[5]C)(C[5]O[5]C)(SC[6a]OO){2|C<4>}	104.5045	0.524	2	104.2870	0.279	3	104.4828	0.230	6	103.8912	1.925	12	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:C[5]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5]C[5]C)(C[5]O[5]C)(SC[6a]OO)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5]C[5]C)(C[5]O[5]C)(SC[6a]OO){2|H<1>}	103.8520	0.000	1	104.2870	0.279	3	104.4828	0.230	6	103.8912	1.925	12	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:C[5]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5]C[5]C)(C[5]O[5]O)(SC[6a]OO)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5]C[5]C)(C[5]O[5]O)(SC[6a]OO){2|C<4>}	104.8100	0.000	1	104.8100	0.000	1	104.4828	0.230	6	103.8912	1.925	12	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:C[5]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5]C[5]H)2(SC[6a]OO)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5]C[5]H)2(SC[6a]OO){2|C<3>}	105.0240	0.000	1	105.0240	0.000	1	104.4828	0.230	6	103.8912	1.925	12	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	3:4:4:	C[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-3:C[5]-4:S-4:	S(C[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)(SC[6a]OO)	S(C[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)(SC[6a]OO){1|N<2>,2|C<3>,2|H<1>}	104.5710	0.000	1	104.5710	0.000	1	104.5710	0.000	1	105.5670	1.984	2	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:C[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-3:C[5]-4:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(SC[6a]OO){4|C<3>}	106.5630	0.000	1	106.5630	0.000	1	106.5630	0.000	1	105.5670	1.984	2	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	4:3:4:	C[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:N[5]-3:S-4:	S(C[5]C[5]N[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5]C[5]CC)(N[5]C[5]O)(SC[6a]OO)	S(C[5]C[5]N[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]O)(SC[6a]OO){2|C<4>,2|H<1>}	105.4620	0.000	1	105.4620	0.000	1	105.4620	0.000	1	105.0416	4.549	10	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:C[5]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5]C[5,5]HH)(C[5]C[5]O)(SC[6a]OO)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]C[5]O)(SC[6a]OO){1|O<1>,2|C<3>}	102.8560	0.000	1	102.8560	0.000	1	104.9949	5.093	9	105.0416	4.549	10	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:C[5]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(SC[6a]OO)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(SC[6a]OO){2|C<3>}	105.8150	0.000	1	105.8150	0.000	1	104.9949	5.093	9	105.0416	4.549	10	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:C[5]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	104.4730	0.000	1	104.4730	0.000	1	104.9949	5.093	9	105.0416	4.549	10	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:C[5]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	105.4215	3.068	2	105.4215	9.413	2	104.9949	5.093	9	105.0416	4.549	10	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:C[5]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[6a])(SC[6a]OO){6|C<3>}	108.9300	0.000	1	108.9300	0.000	1	104.9949	5.093	9	105.0416	4.549	10	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:C[5]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(SC[6a]OO)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	106.1800	0.000	1	106.1800	0.000	1	104.9949	5.093	9	105.0416	4.549	10	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:C[5]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5]N[5]HH)(C[5]C[5]H)(SC[6a]OO)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]H)(SC[6a]OO){1|C<3>,1|H<1>,1|S<4>}	102.9285	0.145	2	102.9285	0.021	2	104.9949	5.093	9	105.0416	4.549	10	104.5347	2.960	26	104.6052	2.847	28
952	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:C[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:C[5]-4:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(SC[6a]OO)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(SC[6a]OO){1|N<3>,4|C<3>}	105.0140	0.000	1	105.0140	0.000	1	105.0140	0.000	1	105.0140	0.000	1	104.5347	2.960	26	104.6052	2.847	28
952	643	830	0:SP3_SP-NON_SP2	S	C[6a]	F	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:F-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(F)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]FO)	F(SC[6a]2O)	S(C[6a]C[6a]2)2(F)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]FO){1|C<3>,2|H<1>}	F(SC[6a]2O)	103.0355	2.432	2	103.0355	5.913	2	103.0355	5.913	2	103.0355	5.913	2	103.0355	5.913	2	103.0355	5.913	2
952	643	854	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:4:1:1:	3:3:4:	4:4:4:1:	C[6a]-3:N[6]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(N[6]C[6]2H)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)(H)	S(C[6a]C[6a]2)(N[6]C[6]2H)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO)(H){1|Br<1>,1|C<3>,2|H<1>}	105.9220	0.000	1	105.9220	0.000	1	105.9220	0.000	1	105.9220	0.000	1	105.9220	0.000	1	105.9220	0.000	1
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:2:4:	3:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]N[6a])(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[6]OO)	N[6](C[6]C[6a]C[6])(C[6]C[6]HO)(SC[6a]OO)	S(C[6a]C[6a]N[6a])(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6])(C[6]C[6]HO)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	106.5410	0.000	1	106.5410	0.000	1	106.5410	0.000	1	106.5410	0.000	1	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:2:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-2:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6])(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6])(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	103.8010	0.000	1	103.8010	0.000	1	103.8010	0.000	1	103.8010	0.000	1	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[6]OO)	N[6](C[6]N[5,6]O)(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]N[5,6]O)(C[6]C[6]O)(SC[6a]OO){2|C<4>,2|H<1>}	103.2410	0.000	1	103.2410	0.000	1	105.4610	1.862	21	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]C)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]C)(C[6]C[6]H)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	104.2160	0.204	2	104.2160	0.041	2	105.4610	1.862	21	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]O)(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]O)(C[6]C[6]O)(SC[6a]OO){2|C<3>,2|H<1>}	105.7270	0.000	1	105.7270	0.000	1	105.4610	1.862	21	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]C)(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]C)(C[6]C[6]O)(SC[6a]OO){1|C<4>,3|H<1>}	107.2490	0.000	1	107.2490	0.000	1	105.4610	1.862	21	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]H)(C[6]C[6]N)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]H)(C[6]C[6]N)(SC[6a]OO){1|C<3>,2|H<1>}	104.1540	0.000	1	104.1540	0.000	1	105.4610	1.862	21	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]H)(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]H)(C[6]C[6]O)(SC[6a]OO){2|C<4>,2|H<1>}	105.1730	0.353	4	105.1730	0.124	4	105.4610	1.862	21	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]H)(C[6]O[6]C)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]H)(C[6]O[6]C)(SC[6a]OO){1|C<4>,1|H<1>}	105.5250	0.000	1	105.5250	0.000	1	105.4610	1.862	21	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]H)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]H)2(SC[6a]OO){1|C<4>,2|H<1>}	105.2800	0.000	1	104.8867	0.266	3	105.4610	1.862	21	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]H)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]H)2(SC[6a]OO){1|H<1>,2|C<4>}	104.6900	0.547	2	104.8867	0.266	3	105.4610	1.862	21	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6])(C[6]C[6]N)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6])(C[6]C[6]N)(SC[6a]OO){1|C<4>,4|C<3>}	104.7920	0.000	1	104.7920	0.000	1	105.4610	1.862	21	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6])(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6])(C[6]C[6]O)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	107.5313	0.601	3	107.4207	0.290	4	105.4610	1.862	21	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6])(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6])(C[6]C[6]O)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	107.0890	0.000	1	107.4207	0.290	4	105.4610	1.862	21	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]N[6])(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]N[6])(C[6]C[6]O)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	105.2635	2.280	2	105.2635	5.200	2	105.4610	1.862	21	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6]-3:C[6,6a]-3:S-4:	S(N[6]C[5a,6]C[6,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])(SC[6a]OO)	S(N[6]C[5a,6]C[6,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	106.0800	0.000	1	106.0800	0.000	1	106.0800	0.000	1	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[5,6]-3:S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[3,5,6]N[5])(SC[6a]OO)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[3,5,6]N[5])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	106.0140	0.000	1	106.0140	0.000	1	106.0140	0.000	1	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]O)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]O)(SC[6a]OO){1|H<1>,2|C<3>,3|C<4>}	104.4490	0.000	1	103.9868	0.668	8	104.5244	1.963	27	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]O)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]O)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	103.7930	0.866	6	103.9868	0.668	8	104.5244	1.963	27	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]O)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]O)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	104.6870	0.000	1	103.9868	0.668	8	104.5244	1.963	27	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	105.2232	0.993	5	105.2232	0.986	5	104.5244	1.963	27	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	103.8093	1.146	3	104.3365	2.381	10	104.5244	1.963	27	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	106.1277	0.743	3	104.3365	2.381	10	104.5244	1.963	27	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO){1|H<1>,2|C<3>,3|C<4>}	105.0100	0.000	1	104.3365	2.381	10	104.5244	1.963	27	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	102.6800	0.000	1	104.3365	2.381	10	104.5244	1.963	27	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|Cl<1>,1|C<3>,1|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO){1|H<1>,2|C<3>,3|C<4>}	102.9320	0.308	2	104.3365	2.381	10	104.5244	1.963	27	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6])(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6])(SC[6a]OO){1|C<4>,1|H<1>,5|C<3>}	103.8250	0.000	1	103.8250	0.000	1	104.5244	1.963	27	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]C)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]C)(SC[6a]OO){1|H<1>,3|C<3>}	108.4320	0.000	1	108.4320	0.000	1	104.5244	1.963	27	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	104.2640	0.000	2	104.2640	0.000	2	104.5244	1.963	27	104.9787	2.062	50	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:2:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:N[6]-2:	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]N[6])(SC[6a]OO)(N[6]C[6])	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]N[6])(SC[6a]OO)(N[6]C[6]){1|N<3>,3|C<3>}	102.3627	0.635	3	102.3627	0.403	3	102.3627	0.403	3	102.3627	0.403	3	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO){1|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|Si<3>,1|C<4>,2|C<3>,2|H<1>}	105.7800	0.000	1	105.7800	0.000	1	106.2360	0.088	5	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO){1|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	106.5090	0.000	1	106.3500	0.031	4	106.2360	0.088	5	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO){1|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|Si<4>,1|C<4>,2|C<3>,2|H<1>}	106.2970	0.172	3	106.3500	0.031	4	106.2360	0.088	5	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[3,6]O)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[3,6]O)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<4>}	105.3050	0.000	1	105.3050	0.000	1	105.7203	1.590	14	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6,6]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6,6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,2|H<1>}	105.9970	0.000	1	105.9970	0.000	1	105.7203	1.590	14	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]C)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]C)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<4>}	108.0170	0.000	1	108.0170	0.000	1	105.7203	1.590	14	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]O)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]O)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	106.8920	0.000	1	106.8920	0.000	1	105.7203	1.590	14	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]O)(C[6]C[6]HO)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]O)(C[6]C[6]HO)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	107.2060	0.000	1	107.2060	0.000	1	105.7203	1.590	14	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a,6]O)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a,6]O)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|N<3>,2|H<1>}	107.7150	0.000	1	107.7150	0.000	1	105.7203	1.590	14	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	104.8000	0.000	1	104.8000	0.000	1	105.7203	1.590	14	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]H)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	104.5560	0.000	1	104.5560	0.000	1	105.7203	1.590	14	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]O)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]O)(C[6]C[6]CH)(SC[6a]OO){2|C<3>,2|H<1>}	104.9315	0.875	2	104.9315	0.765	2	105.7203	1.590	14	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]O)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]O)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,3|C<3>}	104.6970	0.621	2	104.6970	0.385	2	105.7203	1.590	14	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6])(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6])(C[6]C[6]HH)(SC[6a]OO){5|C<3>}	104.7860	0.000	1	104.7860	0.000	1	105.7203	1.590	14	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]N[6])(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]N[6])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,3|C<3>}	105.5530	0.000	1	105.5530	0.000	1	105.7203	1.590	14	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[4,6]-3:C[6]-4:S-4:	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[4,6]C[4,6,6]C[4])(C[6]C[6,6]HH)(SC[6a]OO)	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[4,6]C[4,6,6]C[4])(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,2|H<1>,3|C<4>}	107.9010	0.000	1	107.9010	0.000	1	107.9010	0.000	1	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-3:C[6]-4:S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[5,6]C[5])(C[6]C[6]CH)(SC[6a]OO)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,6]C[5])(C[6]C[6]CH)(SC[6a]OO){1|O<1>,2|H<1>,3|C<4>}	102.9480	0.000	1	102.9480	0.000	1	106.1720	8.553	3	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-3:C[6]-4:S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	107.7840	1.230	2	107.7840	1.514	2	106.1720	8.553	3	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6]-3:C[6]-4:S-4:	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(SC[6a]OO){1|N<3>,2|H<1>,3|C<3>}	108.3450	0.000	1	108.3450	0.000	1	105.6620	3.427	4	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6]-3:C[6]-4:S-4:	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO)	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO){1|Br<1>,1|C<4>,1|O<2>,5|C<3>}	104.3030	0.000	1	104.7677	0.341	3	105.6620	3.427	4	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6]-3:C[6]-4:S-4:	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO)	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO){1|Cl<1>,1|C<4>,1|O<2>,5|C<3>}	104.5770	0.000	1	104.7677	0.341	3	105.6620	3.427	4	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6]-3:C[6]-4:S-4:	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO)	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO){1|H<1>,1|O<2>,5|C<3>}	105.4230	0.000	1	104.7677	0.341	3	105.6620	3.427	4	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[3,6]-4:S-4:	S(N[6]C[6,6a]C[3,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]C)(SC[6a]OO)	S(N[6]C[6,6a]C[3,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]C)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	105.3590	0.000	1	105.3590	0.000	1	105.3590	0.000	1	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[5,6]-4:S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]2H)(SC[6a]OO)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]2H)(SC[6a]OO){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	107.7250	0.000	1	107.7250	0.000	1	106.5680	1.304	6	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[5,6]-4:S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO){1|S<2>,2|C<3>,2|C<4>,4|H<1>}	106.0930	0.000	1	106.3740	0.158	2	106.5680	1.304	6	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[5,6]-4:S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO){2|C<3>,3|C<4>,4|H<1>}	106.6550	0.000	1	106.3740	0.158	2	106.5680	1.304	6	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[5,6]-4:S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(SC[6a]OO)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(SC[6a]OO){1|H<1>,2|C<4>,5|C<3>}	106.4710	0.000	1	107.1190	0.840	2	106.5680	1.304	6	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[5,6]-4:S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(SC[6a]OO)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(SC[6a]OO){2|C<4>,2|H<1>,4|C<3>}	107.7670	0.000	1	107.1190	0.840	2	106.5680	1.304	6	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[5,6]-4:S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]O[5]H)(SC[6a]OO)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]O[5]H)(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	104.6970	0.000	1	104.6970	0.000	1	106.5680	1.304	6	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6,6]-4:S-4:	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	106.9110	0.730	3	106.9720	1.087	5	106.9720	1.087	5	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6,6]-4:S-4:	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	105.7880	0.000	1	106.9720	1.087	5	106.9720	1.087	5	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6,6]-4:S-4:	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|N<2>,2|C<3>,2|C<4>,4|H<1>}	108.3390	0.000	1	106.9720	1.087	5	106.9720	1.087	5	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	107.3280	0.000	1	107.3280	0.000	1	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(SC[6a]OO){1|C<4>,2|H<1>,5|C<3>}	105.2760	0.000	1	105.2760	0.000	1	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|O<2>,2|C<3>,3|H<1>}	103.5110	0.000	1	103.5110	0.000	1	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	106.9020	0.305	2	106.9020	0.093	2	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	105.3560	0.000	1	106.2902	1.002	11	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	106.4300	0.000	1	106.2902	1.002	11	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	106.3138	1.153	5	106.2902	1.002	11	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|H<1>,2|C<3>,3|C<4>}	107.4850	0.000	1	106.2902	1.002	11	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	106.1173	1.069	3	106.2902	1.002	11	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(SC[6a]OO){1|C<4>,1|H<1>,6|C<3>}	105.5200	0.000	1	106.1245	0.731	2	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(SC[6a]OO){2|C<4>,2|H<1>,4|C<3>}	106.7290	0.000	1	106.1245	0.731	2	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>,2|C<4>}	106.4245	0.786	2	105.6968	1.546	6	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	105.8670	0.936	2	105.6968	1.546	6	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	103.4750	0.000	1	105.6968	1.546	6	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	106.1230	0.000	1	105.6968	1.546	6	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(SC[6a]OO){1|H<1>,4|C<3>}	107.2640	0.409	2	107.2640	0.167	2	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	106.3730	0.000	1	106.9041	2.097	7	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	106.7190	0.000	1	106.9041	2.097	7	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	104.2130	0.000	1	106.9041	2.097	7	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	108.8910	0.000	1	106.9041	2.097	7	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|H<1>,1|O<2>,4|C<3>}	107.0320	0.000	1	106.9041	2.097	7	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	107.2150	0.000	1	106.9041	2.097	7	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|H<1>,4|C<3>}	107.8860	0.000	1	106.9041	2.097	7	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	107.0000	0.000	1	106.8619	0.717	16	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	106.9660	0.000	1	106.8619	0.717	16	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	105.8150	0.208	2	106.8619	0.717	16	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,3|C<3>}	106.7570	0.279	3	106.8619	0.717	16	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,4|C<3>}	105.7645	0.800	2	106.8619	0.717	16	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,2|C<3>,3|C<4>}	107.2390	0.000	1	106.8619	0.717	16	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	107.5020	0.000	1	106.8619	0.717	16	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<3>}	107.5306	0.786	5	106.8619	0.717	16	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	106.4940	0.000	1	106.5960	2.218	4	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|F<1>,1|H<1>,6|C<3>}	104.6160	0.000	1	106.5960	2.218	4	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|H<1>,1|N<3>,5|C<3>}	107.1100	0.000	1	106.5960	2.218	4	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){2|H<1>,5|C<3>}	108.1640	0.000	1	106.5960	2.218	4	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	106.9470	0.000	1	106.9470	0.000	1	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	105.7240	0.000	1	105.7240	0.000	1	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	107.5010	0.000	1	107.5010	0.000	1	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]HH)(SC[6a]OO){4|C<3>}	106.9230	0.000	1	106.9230	0.000	1	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	107.3230	0.000	1	107.3230	0.000	1	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(SC[6a]OO){1|S<2>,2|H<1>,3|C<3>}	107.9580	0.000	1	107.9580	0.000	1	106.5584	1.273	59	106.3970	1.533	98	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO){1|H<1>,3|C<4>}	105.6300	0.000	1	106.2723	0.738	3	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO){2|C<4>,2|H<1>}	106.5935	0.926	2	106.2723	0.738	3	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]CH)(C[6]O[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]CH)(C[6]O[6]O)(SC[6a]OO){1|H<1>,2|C<4>}	105.7350	0.000	1	105.7350	0.000	1	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(SC[6a]OO){1|C<4>,4|C<3>}	106.7830	0.000	1	106.7830	0.000	1	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(SC[6a]OO){2|H<1>,3|C<4>}	104.6647	0.313	3	104.6647	0.098	3	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]HH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	106.5180	0.000	1	106.5180	0.000	1	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]HH)(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]O)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	105.0365	0.445	2	105.0365	0.198	2	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]CH)(C[6]C[6]C)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]CH)(C[6]C[6]C)(SC[6a]OO){1|O<1>,2|C<3>}	107.2200	0.000	1	107.2200	0.000	1	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]CH)(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]CH)(C[6]C[6]O)(SC[6a]OO){2|C<3>,2|H<1>}	107.0950	0.000	1	107.0950	0.000	1	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]CH)(C[6]N[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]CH)(C[6]N[6]O)(SC[6a]OO){1|H<1>,2|C<3>}	103.8090	0.000	1	103.8090	0.000	1	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]N)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]N)(SC[6a]OO){1|H<1>,4|C<3>}	105.4110	0.000	1	105.4110	0.000	1	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]S)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]S)(SC[6a]OO){1|H<1>,4|C<3>}	106.6780	0.000	1	106.6780	0.000	1	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(SC[6a]OO){4|C<3>}	106.8840	0.000	1	106.8840	0.000	1	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]C[6a]H)(C[6]S[6]C)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]C[6a]H)(C[6]S[6]C)(SC[6a]OO){4|C<3>}	106.8620	0.000	1	106.8620	0.000	1	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]HO)(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]HO)(C[6]C[6]O)(SC[6a]OO){1|H<1>,2|C<3>}	106.7940	0.000	1	106.7940	0.000	1	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]C)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]C)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	106.5870	0.000	1	106.5870	0.000	1	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|S<2>,2|H<1>}	104.6100	0.000	1	104.4595	0.045	2	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO){1|N<3>,2|C<3>}	104.3090	0.000	1	104.4595	0.045	2	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO){1|C<3>,3|H<1>}	104.2840	0.000	1	105.2827	1.391	3	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO){1|C<4>,4|H<1>}	104.9800	0.000	1	105.2827	1.391	3	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO){2|H<1>,3|C<4>}	106.5840	0.000	1	105.2827	1.391	3	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]N[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]N[6]O)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|I<1>}	106.6520	0.000	1	106.6520	0.000	1	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]O[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]O[6]O)(SC[6a]OO){1|Br<1>,1|C<4>,1|H<1>}	105.4853	0.596	7	105.4213	0.963	11	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]O[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]O[6]O)(SC[6a]OO){1|C<4>,2|H<1>}	105.3092	1.573	4	105.4213	0.963	11	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO){1|C<3>,1|N<3>,3|H<1>}	105.3110	0.000	1	106.7765	1.904	4	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO){1|C<3>,1|O<2>,2|H<1>}	105.8880	0.000	1	106.7765	1.904	4	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO){2|C<3>,2|H<1>}	107.9535	0.063	2	106.7765	1.904	4	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	104.9080	0.226	2	105.3625	0.420	4	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|N<3>,2|H<1>}	105.3800	0.000	1	105.3625	0.420	4	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	106.2540	0.000	1	105.3625	0.420	4	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]N[6]S)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]N[6]S)(SC[6a]OO){1|C<4>,1|S<2>,2|H<1>}	106.6070	2.045	2	106.6070	4.182	2	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HP)(C[6]N[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HP)(C[6]N[6]O)(SC[6a]OO){1|C<3>,3|H<1>}	105.2290	0.000	1	105.2290	0.000	1	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(SC[6a]OO){1|H<1>,5|C<3>}	104.0700	1.656	2	104.0700	2.742	2	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(SC[6a]OO){1|H<1>,4|C<3>}	106.9410	0.000	1	106.9410	0.000	1	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	106.7160	0.000	1	106.7160	0.000	1	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(SC[6a]OO){3|C<3>,3|H<1>}	104.5900	0.000	1	104.5900	0.000	1	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(SC[6a]OO){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	105.2535	0.736	4	105.2535	0.541	4	105.6967	1.297	57	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	B[5a,6]-4:C[5a,6]-3:S-4:	S(N[6]B[5a,6]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](B[5a,6]N[5a,6]O[5a]F)(C[5a,6]C[5a,6]N[5a])(SC[6a]OO)	S(N[6]B[5a,6]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](B[5a,6]N[5a,6]O[5a]F)(C[5a,6]C[5a,6]N[5a])(SC[6a]OO){1|C<4>,1|N<2>,4|C<3>}	103.4910	0.000	1	103.4910	0.000	1	103.4910	0.000	1	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3,6]-4:C[6]-3:S-4:	S(N[6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[3,6]C[3,6]C[6a]O[3])(C[6]C[6]O)(SC[6a]OO)	S(N[6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[3,6]C[3,6]C[6a]O[3])(C[6]C[6]O)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	103.8640	0.000	1	103.8640	0.000	1	103.8640	0.000	1	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6,6]-4:C[6,6a]-3:S-4:	S(N[6]C[5,6,6]C[6,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO)	S(N[6]C[5,6,6]C[6,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	106.7870	0.127	2	106.7870	0.016	2	106.7870	0.016	2	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C[6]-3:S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[5,6]C[5]Fe)(C[6]C[6]H)(SC[6a]OO)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,6]C[5]Fe)(C[6]C[6]H)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	104.4090	0.000	1	104.4090	0.000	1	106.7959	1.806	10	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C[6]-3:S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(SC[6a]OO)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	107.4744	0.728	7	107.4744	0.529	7	106.7959	1.806	10	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C[6]-3:S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]C)(SC[6a]OO)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]C)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	106.4420	0.000	1	106.4420	0.000	1	106.7959	1.806	10	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C[6]-3:S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[6,6a]O[5]2)(C[6]C[6]H)(SC[6a]OO)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[6,6a]O[5]2)(C[6]C[6]H)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	104.7870	0.000	1	104.7870	0.000	1	106.7959	1.806	10	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6,6a]-3:S-4:	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO){1|C<4>,2|H<1>,5|C<3>}	105.8715	0.066	2	105.8715	0.004	2	105.8715	0.004	2	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-3:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO){1|C<3>,1|C<4>,6|H<1>}	106.9770	0.000	1	106.9770	0.000	1	107.1917	0.375	4	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-3:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	107.2160	0.000	1	107.2160	0.000	1	107.1917	0.375	4	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-3:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[6,6]C[6a]O[6])(C[6]C[6]H)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6,6]C[6a]O[6])(C[6]C[6]H)(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	108.0150	0.000	1	108.0150	0.000	1	107.1917	0.375	4	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-3:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6a]C[6])(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6a]C[6])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	106.5590	0.000	1	106.5590	0.000	1	107.1917	0.375	4	105.8975	1.560	77	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:2:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:N[6]-2:	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(SC[6a]OO)(N[6]C[6])	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(SC[6a]OO)(N[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	101.7130	0.000	1	101.7130	0.000	1	101.7130	0.000	1	101.7130	0.000	1	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,4|H<1>}	109.4720	0.000	1	109.4720	0.000	1	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	106.6980	0.000	1	108.1095	3.985	2	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<4>,3|H<1>}	109.5210	0.000	1	108.1095	3.985	2	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){3|C<3>}	108.3160	0.000	1	108.3160	0.000	1	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	107.5330	0.000	1	107.5330	0.000	1	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[6a]OO){1|N<3>,2|H<1>,3|C<3>}	106.4020	0.000	1	106.4020	0.000	1	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	106.0545	2.823	2	106.0545	7.972	2	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|H<1>,4|C<4>}	107.4480	0.000	1	107.4480	0.000	1	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	109.2400	0.000	1	109.2400	0.000	1	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,1|H<1>,1|N<3>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	108.0380	0.000	1	107.4733	1.960	10	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,2|C<4>,2|H<1>}	108.0010	0.000	1	107.4733	1.960	10	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	107.8305	0.057	2	107.4733	1.960	10	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	108.0810	0.000	1	107.4733	1.960	10	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,4|H<1>}	105.6845	2.637	2	107.4733	1.960	10	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|O<2>,2|C<4>,2|H<1>}	107.2860	0.792	2	107.4733	1.960	10	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|Si<3>,1|C<4>,3|H<1>}	109.0110	0.000	1	107.4733	1.960	10	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HN)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HN)(SC[6a]OO){1|C<4>,4|H<1>}	105.0240	0.000	1	105.0240	0.000	1	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)2(SC[6a]OO){1|C<3>,4|H<1>}	104.8890	0.000	1	104.8890	0.000	1	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[4,6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[4,6]HH)(SC[6a]OO){5|C<3>}	108.7260	0.000	1	108.7260	0.000	1	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){2|H<1>,4|C<3>}	107.1980	0.000	1	107.1980	0.000	1	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	107.0880	0.000	1	107.7965	0.313	4	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	108.3370	0.000	1	107.7965	0.313	4	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){2|H<1>,4|C<3>}	107.8805	0.361	2	107.7965	0.313	4	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	107.5397	0.445	3	107.6140	0.650	5	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	108.7650	0.000	1	107.6140	0.650	5	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	106.6860	0.000	1	107.6140	0.650	5	107.4717	1.931	33	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-4:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	102.5790	0.000	1	102.5790	0.000	1	102.5790	0.000	1	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:P[6]-4:S-4:	S(N[6]C[6]P[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]CH)(P[6]O[6]CO)(SC[6a]OO)	S(N[6]C[6]P[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]CH)(P[6]O[6]CO)(SC[6a]OO){2|C<3>}	107.0950	0.000	1	107.0950	0.000	1	107.0950	0.000	1	107.3211	2.502	35	106.0351	2.440	266	106.0351	2.440	266
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6,6]	3:3:1:1:	3:3:4:	4:4:4:	N[6,6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3x6]-4:C[3x6]-4:S-4:	S(N[6,6]C[3x6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6,6]OO)	N[6,6](C[3x6]C[6,6]2H)2(SC[6a]OO)	S(N[6,6]C[3x6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6,6]OO){1|C<3>,2|H<1>}	N[6,6](C[3x6]C[6,6]2H)2(SC[6a]OO){2|Br<1>,2|C<4>,6|H<1>}	106.8060	0.000	1	106.8060	0.000	1	106.8060	0.000	1	107.6534	1.674	5	107.6534	1.674	5	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6,6]	3:3:1:1:	3:3:4:	4:4:4:	N[6,6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3x6]-4:C[6,6]-4:S-4:	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6,6]OO)	N[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(SC[6a]OO)	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6,6]OO){1|C<3>,2|H<1>}	N[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	107.9500	0.000	1	107.9500	0.000	1	108.5900	0.819	2	107.6534	1.674	5	107.6534	1.674	5	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6,6]	3:3:1:1:	3:3:4:	4:4:4:	N[6,6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[3x6]-4:C[6,6]-4:S-4:	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6,6]OO)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(SC[6a]OO)	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6,6]OO){1|C<3>,2|H<1>}	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(SC[6a]OO){1|C<3>,1|C<4>,4|H<1>}	109.2300	0.000	1	109.2300	0.000	1	108.5900	0.819	2	107.6534	1.674	5	107.6534	1.674	5	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6,6]	3:3:1:1:	3:3:4:	4:4:4:	N[6,6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[3x6]-4:S-4:	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6,6]OO)	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(SC[6a]OO)	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6,6]OO){1|C<3>,2|H<1>}	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(SC[6a]OO){1|C<4>,3|C<3>,4|H<1>}	108.3400	0.000	1	108.3400	0.000	1	108.3400	0.000	1	107.6534	1.674	5	107.6534	1.674	5	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6,6]	3:3:1:1:	3:3:4:	4:4:4:	N[6,6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6,6]-4:S-4:	S(N[6,6]C[6,6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6,6]OO)	N[6,6](C[6,6]C[4,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(SC[6a]OO)	S(N[6,6]C[6,6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6,6]OO){1|C<3>,2|H<1>}	N[6,6](C[6,6]C[4,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	105.9410	0.000	1	105.9410	0.000	1	105.9410	0.000	1	107.6534	1.674	5	107.6534	1.674	5	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]C)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]C)(C[6]C[6]H)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	104.8500	0.000	1	104.8500	0.000	1	105.9087	1.295	4	106.2830	1.356	9	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]H)(C[6]O[6]C)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]H)(C[6]O[6]C)(SC[6a]OO){1|C<4>,1|H<1>}	106.9070	0.000	1	106.9070	0.000	1	105.9087	1.295	4	106.2830	1.356	9	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]H)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]H)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	104.9990	0.000	1	104.9990	0.000	1	105.9087	1.295	4	106.2830	1.356	9	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6])(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6])(C[6]C[6]O)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	106.8790	0.000	1	106.8790	0.000	1	105.9087	1.295	4	106.2830	1.356	9	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[3,6]C)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[3,6]C)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	107.8490	0.000	1	107.8490	0.000	1	106.5824	1.488	5	106.2830	1.356	9	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	106.7890	0.576	3	106.7890	0.331	3	106.5824	1.488	5	106.2830	1.356	9	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	104.6960	0.000	1	104.6960	0.000	1	106.5824	1.488	5	106.2830	1.356	9	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:2:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:S-4:N[6]-2:	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]H)(SC[6a]OO)(N[6]C[6])	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]H)(SC[6a]OO)(N[6]C[6]){1|C<4>,2|C<3>}	104.5020	0.000	1	104.5020	0.000	1	104.5020	0.000	1	104.5020	0.000	1	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6])(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	108.3500	0.000	1	108.3500	0.000	1	108.3500	0.000	1	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[4,6]-3:C[6]-4:S-4:	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[4,6]C[4,6,6]C[4])(C[6]C[6,6]HH)(SC[6a]OO)	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[4,6]C[4,6,6]C[4])(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,2|H<1>,3|C<4>}	107.1830	0.000	1	107.1830	0.000	1	107.1830	0.000	1	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6,6]-3:C[6]-4:S-4:	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	109.1350	0.000	1	109.1350	0.000	1	109.1350	0.000	1	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-3:C[6]-4:S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	107.6620	0.000	1	107.6620	0.000	1	107.6620	0.000	1	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6]-3:C[5,6]-4:S-4:	S(N[6]C[5a,6]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)	S(N[6]C[5a,6]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6]C[5]H)(SC[6a]OO){2|C<4>,2|H<1>,2|O<2>,3|C<3>}	106.9600	0.000	1	106.9600	0.000	1	106.9600	0.000	1	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6]-3:C[6]-4:S-4:	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	106.8660	0.000	1	106.8660	0.000	1	106.8660	0.000	1	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[5,6]-4:S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	105.8990	0.000	1	106.6945	0.870	4	106.4246	1.016	5	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[5,6]-4:S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	106.9010	0.000	1	106.6945	0.870	4	106.4246	1.016	5	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[5,6]-4:S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	106.9890	1.327	2	106.6945	0.870	4	106.4246	1.016	5	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[5,6]-4:S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(SC[6a]OO)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(SC[6a]OO){1|H<1>,3|C<4>,4|C<3>}	105.3450	0.000	1	105.3450	0.000	1	106.4246	1.016	5	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6,6]-4:S-4:	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	105.8370	0.000	1	106.4245	0.687	4	106.4245	0.687	4	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6,6]-4:S-4:	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	107.5870	0.000	1	106.4245	0.687	4	106.4245	0.687	4	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6,6]-4:S-4:	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|S<2>,2|C<3>,2|C<4>,4|H<1>}	105.8210	0.000	1	106.4245	0.687	4	106.4245	0.687	4	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6,6]-4:S-4:	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){2|C<4>,3|C<3>,4|H<1>}	106.4530	0.000	1	106.4245	0.687	4	106.4245	0.687	4	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SN[6]OO){1|C<3>,1|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	106.6190	0.000	1	106.6190	0.000	1	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	106.7640	0.000	1	106.7640	0.000	1	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	108.0640	0.696	2	108.0640	0.484	2	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	106.5875	1.627	2	106.4950	1.349	3	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	106.3100	0.000	1	106.4950	1.349	3	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(SC[6a]OO){1|C<4>,1|H<1>,5|C<3>}	108.4920	0.000	1	106.6215	6.998	2	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(SC[6a]OO){1|C<4>,1|H<1>,6|C<3>}	104.7510	0.000	1	106.6215	6.998	2	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	106.7410	0.000	1	106.7525	0.000	2	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	106.7640	0.000	1	106.7525	0.000	2	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]C[5a]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]C[5a]H)(SC[6a]OO){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	107.0670	0.000	1	107.0670	0.000	1	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	108.4920	0.000	1	107.1967	1.077	6	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	105.7900	0.000	1	107.1967	1.077	6	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	107.4930	0.000	1	107.1967	1.077	6	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|H<1>,5|C<3>}	106.4450	0.000	1	107.1967	1.077	6	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	107.4800	0.956	2	107.1967	1.077	6	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(SC[6a]OO){1|H<1>,4|C<3>}	107.8830	0.000	1	107.8830	0.000	1	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(SC[6a]OO){1|H<1>,4|C<3>}	107.4283	1.278	4	107.4283	1.634	4	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	106.1725	0.651	2	106.1725	0.424	2	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	107.5563	0.536	3	106.2624	2.384	7	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	104.4275	1.131	2	106.2624	2.384	7	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	106.7370	0.000	1	106.2624	2.384	7	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	105.5760	0.000	1	106.2624	2.384	7	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,1|C<4>,3|C<3>}	109.4440	0.000	1	107.2042	0.662	15	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	107.6305	0.231	2	107.2042	0.662	15	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	107.4410	0.000	1	107.2042	0.662	15	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	107.2070	0.000	1	107.2042	0.662	15	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	106.4820	0.747	3	107.2042	0.662	15	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,3|C<3>}	107.1750	0.421	2	107.2042	0.662	15	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,3|C<3>}	106.4000	0.000	1	107.2042	0.662	15	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,4|C<3>}	107.1480	0.000	1	107.2042	0.662	15	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|N<2>,2|H<1>,3|C<3>}	106.7180	0.000	1	107.2042	0.662	15	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	107.3860	0.000	1	107.2042	0.662	15	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<3>}	107.2620	0.000	1	107.2042	0.662	15	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(SC[6a]OO){2|H<1>,7|C<3>}	108.3805	0.015	2	108.3805	0.000	2	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|C<4>,1|F<1>,1|H<1>,5|C<3>}	106.4840	0.000	1	105.5150	1.878	2	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<2>,4|C<3>}	104.5460	0.000	1	105.5150	1.878	2	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	105.8980	0.000	1	105.8980	0.000	1	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CN)(SC[6a]OO)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CN)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	107.8210	0.000	1	107.8210	0.000	1	106.9687	1.300	53	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S[6]-3:C[6]-4:S-4:	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](S[6]C[6,6a]N)(C[6]C[6]HN)(SC[6a]OO)	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](S[6]C[6,6a]N)(C[6]C[6]HN)(SC[6a]OO){2|Cl<1>,2|C<3>}	105.6150	0.000	1	105.6150	0.000	1	105.6150	0.000	1	106.9411	1.255	69	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]C)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]C)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	101.8430	0.000	1	101.8430	0.000	1	106.1379	2.495	20	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO){1|H<1>,3|C<4>}	106.1020	0.000	1	106.1020	0.000	1	106.1379	2.495	20	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a,6]CH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a,6]CH)(C[6]C[6]H)(SC[6a]OO){1|N<3>,2|C<3>}	104.9670	0.023	2	104.9670	0.001	2	106.1379	2.495	20	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(SC[6a]OO){3|C<3>}	106.8480	0.000	1	106.8480	0.000	1	106.1379	2.495	20	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]CH)(C[6]S[6]C)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]CH)(C[6]S[6]C)(SC[6a]OO){2|C<3>}	108.0230	0.000	1	108.0230	0.000	1	106.1379	2.495	20	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CS)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CS)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|S<2>,2|H<1>}	107.0570	0.000	1	107.0570	0.000	1	106.1379	2.495	20	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO){1|H<1>,2|C<3>}	108.5250	0.349	2	107.8203	1.551	3	106.1379	2.495	20	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO){1|N<3>,3|H<1>}	106.4110	0.000	1	107.8203	1.551	3	106.1379	2.495	20	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	104.7530	0.000	1	105.9418	1.169	9	106.1379	2.495	20	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	104.3380	0.000	1	105.9418	1.169	9	106.1379	2.495	20	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	105.9817	0.754	3	105.9418	1.169	9	106.1379	2.495	20	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|H<1>,1|O<2>,2|C<4>}	107.4650	0.000	1	105.9418	1.169	9	106.1379	2.495	20	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){2|C<3>,2|H<1>}	106.7365	0.671	2	105.9418	1.169	9	106.1379	2.495	20	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){2|C<4>,2|H<1>}	105.5020	0.000	1	105.9418	1.169	9	106.1379	2.495	20	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(SC[6a]OO){1|N<2>,4|C<3>}	106.0130	0.000	1	106.0130	0.000	1	106.1379	2.495	20	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6,6]-4:C[6,6a]-3:S-4:	S(N[6]C[5,6,6]C[6,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO)	S(N[6]C[5,6,6]C[6,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	107.3900	0.000	1	107.3900	0.000	1	107.3900	0.000	1	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C[6,6a]-3:S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,1|O<2>,4|C<3>}	105.6760	0.000	1	105.6760	0.000	1	105.6760	0.000	1	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C[6]-3:S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[5,6]C[5]Fe)(C[6]C[6]H)(SC[6a]OO)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,6]C[5]Fe)(C[6]C[6]H)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	103.1720	0.000	1	103.1720	0.000	1	105.9423	1.868	7	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C[6]-3:S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(SC[6a]OO)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	106.4040	0.672	6	106.4040	0.451	6	105.9423	1.868	7	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:N[6,6]-3:S-4:	S(N[6]C[5,6]N[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[5,6]N[5]H)(N[6,6]C[6,6]C[6])(SC[6a]OO)	S(N[6]C[5,6]N[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,6]N[5]H)(N[6,6]C[6,6]C[6])(SC[6a]OO){1|O<2>,3|C<3>,3|C<4>,3|H<1>}	104.0948	3.288	4	104.0948	10.811	4	104.0948	10.811	4	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-3:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6a]N[6])(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6a]N[6])(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>,5|C<3>}	106.4700	0.000	1	106.4700	0.000	1	104.6440	6.669	2	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-3:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]C)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]C)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	102.8180	0.000	1	102.8180	0.000	1	104.6440	6.669	2	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S[6]-3:S-4:	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(S[6]C[6]O)(SC[6a]OO)	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(S[6]C[6]O)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	106.8120	0.000	1	105.6345	2.773	2	105.6345	2.773	2	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S[6]-3:S-4:	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(S[6]C[6]O)(SC[6a]OO)	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(S[6]C[6]O)(SC[6a]OO){1|C<3>,3|H<1>}	104.4570	0.000	1	105.6345	2.773	2	105.6345	2.773	2	105.7934	3.328	37	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:2:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:N[6]-2:	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]CH)(SC[6a]OO)(N[6]C[6])	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]CH)(SC[6a]OO)(N[6]C[6]){3|C<3>}	102.2460	0.000	1	102.2460	0.000	1	105.4222	4.622	4	104.1033	7.731	6	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:2:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:N[6]-2:	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(SC[6a]OO)(N[6]C[6])	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(SC[6a]OO)(N[6]C[6]){1|C<3>,2|C<4>}	106.9390	0.000	1	106.4845	0.413	2	105.4222	4.622	4	104.1033	7.731	6	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:2:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:N[6]-2:	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(SC[6a]OO)(N[6]C[6])	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(SC[6a]OO)(N[6]C[6]){1|C<4>,2|C<3>}	106.0300	0.000	1	106.4845	0.413	2	105.4222	4.622	4	104.1033	7.731	6	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:2:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:N[6]-2:	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HO)(SC[6a]OO)(N[6]C[6])	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HO)(SC[6a]OO)(N[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	106.4740	0.000	1	106.4740	0.000	1	105.4222	4.622	4	104.1033	7.731	6	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:2:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:O[6]-2:	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(SC[6a]OO)(O[6]C[6])	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(SC[6a]OO)(O[6]C[6]){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	102.8650	0.000	1	102.8650	0.000	1	101.4655	3.917	2	104.1033	7.731	6	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:2:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:S-4:O[6]-2:	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]C[6a]H)(SC[6a]OO)(O[6]C[6])	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]C[6a]H)(SC[6a]OO)(O[6]C[6]){1|C<4>,2|H<1>,3|C<3>}	100.0660	0.000	1	100.0660	0.000	1	101.4655	3.917	2	104.1033	7.731	6	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(SN[6]OO){2|H<1>,3|C<3>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|S<2>,4|H<1>}	102.5130	0.000	1	102.5130	0.000	1	108.1387	7.502	7	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[6]OO){2|H<1>,3|C<3>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|N<4>,4|H<1>}	109.0670	0.000	1	109.0670	0.000	1	108.1387	7.502	7	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO)	N[6](C[6]C[6,6]HH)2(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO){1|H<1>,3|C<3>}	N[6](C[6]C[6,6]HH)2(SC[6a]OO){2|Si<4>,1|C<3>,1|C<4>,1|H<1>}	109.7570	0.000	1	108.1495	5.168	2	108.1387	7.502	7	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO)	N[6](C[6]C[6,6]HH)2(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO){1|H<1>,3|C<3>}	N[6](C[6]C[6,6]HH)2(SC[6a]OO){2|Si<4>,1|C<4>,2|H<1>}	106.5420	0.000	1	108.1495	5.168	2	108.1387	7.502	7	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO){1|H<1>,3|C<3>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,4|H<1>}	109.6340	0.141	2	109.6973	0.022	3	108.1387	7.502	7	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO){1|H<1>,3|C<3>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|Si<3>,1|C<3>,2|H<1>}	109.8240	0.000	1	109.6973	0.022	3	108.1387	7.502	7	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SN[6]OO){1|H<1>,2|C<3>}	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<4>,3|H<1>}	108.0980	0.000	1	108.0980	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	N[6](C[6]C[6,6a]HH)(C[6]C[6,6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]HH)(C[6]C[6,6]HH)(SC[6a]OO){2|C<3>,2|C<4>}	107.5305	0.361	2	107.5305	0.131	2	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>}	109.3415	0.004	2	109.3415	0.000	2	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>}	104.7845	2.255	4	104.7845	5.086	4	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	107.5520	0.000	1	107.5520	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[3,6]HH)(C[6]C[6]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[3,6]HH)(C[6]C[6]2H)(SC[6a]OO){4|C<4>,4|H<1>}	108.9850	0.000	1	108.9850	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	106.6315	0.852	2	106.3588	0.896	4	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,3|C<4>}	105.1740	0.000	1	106.3588	0.896	4	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<4>}	106.9980	0.000	1	106.3588	0.896	4	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[3x6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[3x6]HH)2(SC[6a]OO){2|H<1>,3|C<4>}	107.7170	0.000	1	107.7170	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[4,6,6]HH)(C[6]C[3x6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[4,6,6]HH)(C[6]C[3x6]HH)(SC[6a]OO){1|H<1>,4|C<4>}	106.6270	0.000	1	106.6270	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	108.2155	1.173	8	108.1851	1.212	9	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|H<1>,3|C<4>}	107.9420	0.000	1	108.1851	1.212	9	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	106.7580	0.000	1	107.1105	1.468	4	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|Si<4>,2|C<3>}	107.2280	1.456	3	107.1105	1.468	4	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[4x6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[4x6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	106.9620	0.000	1	106.9620	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	107.2860	0.669	2	107.2860	0.447	2	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,5,6,6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,5,6,6]HH)2(SC[6a]OO){1|C<4>,2|C<3>,2|O<2>}	106.7938	0.659	4	106.7938	0.435	4	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,3|C<4>}	107.2760	0.000	1	107.2760	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	107.0520	0.000	1	107.1235	0.010	2	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<4>}	107.1950	0.000	1	107.1235	0.010	2	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	103.4700	0.000	1	103.4700	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	107.4210	0.000	1	107.4210	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	106.9040	0.000	1	106.9423	0.152	4	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,1|O<2>,2|C<4>}	106.6990	0.245	2	106.9423	0.152	4	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,3|C<4>}	107.4670	0.000	1	106.9423	0.152	4	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]HH)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	107.5770	0.000	1	107.5770	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	107.2655	0.098	2	107.5947	0.846	24	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	107.8360	1.123	3	107.5947	0.846	24	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|N<3>}	107.9890	0.000	1	107.5947	0.846	24	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	107.8462	0.783	4	107.5947	0.846	24	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	106.8270	0.000	1	107.5947	0.846	24	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,3|C<4>}	107.4290	0.694	2	107.5947	0.846	24	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>}	107.7060	0.000	1	107.5947	0.846	24	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	107.7733	0.907	3	107.5947	0.846	24	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>}	106.4830	0.755	3	107.5947	0.846	24	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	108.1748	1.318	4	107.5947	0.846	24	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5,6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5,6]HH)2(SC[6a]OO){1|H<1>,2|C<4>,2|O<2>}	105.8240	0.000	1	105.8240	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	107.9040	0.000	1	107.9040	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	106.3650	0.000	1	106.3650	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	108.7770	0.000	1	109.4073	2.240	4	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	107.6890	0.000	1	109.4073	2.240	4	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,4|C<3>}	110.5815	0.783	2	109.4073	2.240	4	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(SC[6a]OO){1|N<3>,2|H<1>,5|C<3>}	108.1310	0.921	3	108.1310	0.849	3	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	107.5120	0.000	1	107.5120	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	108.0160	0.000	1	107.5573	0.599	10	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	107.1480	0.130	3	107.5573	0.599	10	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,2|C<3>}	107.8200	0.000	1	107.5573	0.599	10	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,3|C<3>}	108.1320	0.718	2	107.5573	0.599	10	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>}	106.5800	0.000	1	107.5573	0.599	10	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){3|C<3>}	106.6310	0.000	1	107.5573	0.599	10	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){4|C<3>}	108.8180	0.000	1	107.5573	0.599	10	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	107.3180	0.106	2	107.3180	0.011	2	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	105.9540	0.000	1	105.9540	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[5a]C[6]H)(C[6]C[6a]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[5a]C[6]H)(C[6]C[6a]C[6]H)(SC[6a]OO){1|O<2>,2|H<1>,5|C<3>}	108.6850	0.000	1	108.6850	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]CC)(C[6]O[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]CC)(C[6]O[6]CH)(SC[6a]OO){1|H<1>,2|C<4>}	107.3960	0.000	1	107.3960	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	108.2790	0.000	1	108.2790	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|H<1>,4|C<4>}	107.6620	0.000	1	107.6620	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	107.3340	0.000	2	107.4643	0.739	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	107.2410	0.000	1	107.4643	0.739	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	105.8705	0.558	2	107.4643	0.739	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	108.0420	0.000	1	107.4643	0.739	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	106.9070	0.000	1	107.4643	0.739	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	107.1900	0.426	2	107.4643	0.739	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>}	108.3452	0.515	5	107.4643	0.739	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,3|C<4>}	107.8290	0.000	1	107.4643	0.739	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|O<2>,2|C<4>,2|H<1>}	106.9150	0.000	1	107.4643	0.739	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	107.4440	0.000	1	107.4643	0.739	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,3|C<4>}	106.9930	0.000	1	106.8565	0.037	2	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6]HH)2(SC[6a]OO){1|C<3>,1|O<2>,3|C<4>}	106.7200	0.000	1	106.8565	0.037	2	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<2>,2|C<3>}	108.1430	0.000	1	108.1290	0.000	2	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,2|C<3>}	108.1150	0.000	1	108.1290	0.000	2	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,5|C<3>}	108.2260	0.529	2	108.2260	0.280	2	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]HH)(C[6]C[6,6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]HH)(C[6]C[6,6]HH)(SC[6a]OO){2|C<3>,2|C<4>}	106.7840	0.000	1	106.7840	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(SC[6a]OO){4|C<3>}	107.7620	0.000	1	107.7620	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<2>,2|C<3>}	106.2500	0.000	1	106.9607	0.708	12	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	107.3680	1.313	3	106.9607	0.708	12	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>}	106.8967	0.687	8	106.9607	0.708	12	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6,6a]HN)(C[6]O[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]HN)(C[6]O[6]CH)(SC[6a]OO){2|C<3>}	105.3130	0.000	1	105.3130	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	108.2650	0.000	1	108.2650	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,1|H<1>,1|N<3>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	106.7170	0.000	1	107.2683	4.640	32	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,2|C<4>,2|H<1>}	104.0010	0.000	1	107.2683	4.640	32	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	107.8370	0.000	1	107.2683	4.640	32	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	108.2460	0.000	1	107.2683	4.640	32	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	107.0950	2.806	3	107.2683	4.640	32	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|O<2>,3|H<1>}	108.4290	0.724	2	107.2683	4.640	32	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,3|H<1>}	108.2730	0.000	1	107.2683	4.640	32	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	107.6732	3.382	5	107.2683	4.640	32	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	107.0460	2.243	6	107.2683	4.640	32	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>}	109.3335	0.375	2	107.2683	4.640	32	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,2|O<2>}	103.1540	0.000	1	107.2683	4.640	32	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,4|H<1>}	107.8710	0.459	3	107.2683	4.640	32	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,3|C<4>}	105.6895	0.530	2	107.2683	4.640	32	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,4|H<1>}	109.3150	0.000	1	107.2683	4.640	32	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	106.3000	1.027	2	107.2683	4.640	32	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HN)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HN)(SC[6a]OO){1|C<4>,4|H<1>}	104.9730	0.000	1	104.9730	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HO)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HO)(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	103.6090	0.000	1	105.5635	7.640	2	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]C[6]HO)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HO)(SC[6a]OO){1|C<4>,4|H<1>}	107.5180	0.000	1	105.5635	7.640	2	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)(C[6]O[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]O[6]HH)(SC[6a]OO){1|H<1>,2|C<4>}	108.1270	0.000	1	108.1270	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)2(SC[6a]OO){1|C<3>,1|S<3>,2|H<1>}	104.2930	0.010	2	105.1217	2.060	3	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]CH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)2(SC[6a]OO){1|C<4>,4|H<1>}	106.7790	0.000	1	105.1217	2.060	3	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]C[6]HO)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]HO)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	107.0010	0.000	1	107.0010	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]N[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]N[6]CH)(SC[6a]OO){1|C<4>,1|S<4>,2|H<1>}	102.6960	0.636	2	102.6960	0.405	2	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	108.4540	1.967	2	108.4512	2.801	6	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|S<4>}	108.4497	1.838	4	108.4512	2.801	6	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	107.2170	1.418	2	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|B<4>,2|C<4>,2|H<1>}	106.8710	0.314	2	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	108.5440	0.000	1	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|O<1>}	107.5360	0.000	1	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	106.4200	0.000	1	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	107.6828	1.413	5	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	107.2530	1.232	4	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|F<1>,2|H<1>}	107.6010	0.000	1	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	107.1290	0.000	1	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	106.6307	0.788	3	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	106.8830	0.000	1	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,3|H<1>}	107.1795	0.668	2	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>}	106.8796	0.790	7	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	106.4655	0.692	2	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	107.5405	2.511	2	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,4|H<1>}	107.8578	1.383	11	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	106.8480	0.000	1	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	106.8370	0.000	1	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,1|O<2>,3|C<4>}	106.0185	0.648	2	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	106.6100	0.000	1	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,2|C<4>,2|O<2>}	106.0893	0.199	3	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|N<3>,2|C<4>,2|H<1>}	107.5330	0.000	1	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|N<3>,4|H<1>}	107.3981	0.668	9	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|N<4>,4|H<1>}	105.8730	0.000	1	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	106.9115	0.894	2	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|O<2>,4|H<1>}	106.8497	0.869	3	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<3>,2|C<4>}	108.0010	0.000	1	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<3>,2|H<1>}	106.9305	0.877	4	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<4>,3|H<1>}	107.9967	0.875	4	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]OO){3|C<3>}	108.0300	1.589	5	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|H<1>,2|C<3>}	N[6](C[6]C[6]HH)2(SC[6a]OO){1|N<3>,4|H<1>}	108.2955	0.213	2	107.2789	1.150	86	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(SC[6a]OO){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	103.7930	0.195	2	103.7930	0.038	2	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|C<4>,1|O<2>,4|C<3>}	107.3240	0.000	1	108.3627	1.204	3	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){2|H<1>,4|C<3>}	108.8820	0.888	2	108.3627	1.204	3	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]2H)(SC[6a]OO){2|C<4>,3|H<1>,4|C<3>}	105.9190	1.909	2	105.9190	3.645	2	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	106.8360	0.127	2	107.9503	1.974	6	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){2|H<1>,4|C<3>}	107.5800	0.000	1	107.9503	1.974	6	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){3|C<3>,3|H<1>}	108.8167	1.578	3	107.9503	1.974	6	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,1|C<4>,2|C<3>,3|H<1>}	103.4500	0.000	1	107.7711	2.541	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<2>,1|C<4>,1|O<2>,2|C<3>,2|H<1>}	108.6890	0.000	1	107.7711	2.541	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<2>,2|C<3>,2|H<1>}	105.2620	0.000	1	107.7711	2.541	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	107.9180	0.823	4	107.7711	2.541	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	109.2545	1.227	2	107.7711	2.541	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	108.6343	0.541	3	107.7711	2.541	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<1>,3|C<3>}	106.5090	0.000	1	107.7711	2.541	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,2|C<3>,4|H<1>}	108.0830	0.000	1	107.7711	2.541	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	107.1680	0.000	1	107.7711	2.541	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	107.6960	0.000	1	107.7711	2.541	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,4|C<3>}	109.1670	0.000	1	107.7711	2.541	17	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HO)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HO)(SC[6a]OO){1|H<1>,1|O<1>,3|C<3>}	105.7800	0.000	1	105.7800	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]C[6]H)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)2(SC[6a]OO){2|H<1>,6|C<3>}	106.2840	1.926	4	106.2840	3.710	4	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|H<1>,1|N<2>,3|C<3>}	107.6980	0.000	1	107.6987	0.408	3	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|H<1>,4|C<3>}	107.6990	0.904	2	107.6987	0.408	3	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	107.0590	0.000	1	107.0590	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	107.1760	0.000	1	107.1760	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]C[6a]S[6]H)(C[6]C[6]CC)(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6a]S[6]H)(C[6]C[6]CC)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	102.5690	0.000	1	102.5690	0.000	1	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]N[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]N[6]HH)2(SC[6a]OO){1|C<4>,2|S<4>}	106.5620	1.868	2	106.9549	0.772	8	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6]N[6]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]N[6]HH)2(SC[6a]OO){1|S<4>,2|C<4>}	107.0858	0.548	6	106.9549	0.772	8	107.2678	2.128	321	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[4,6]-4:C[6]-4:S-4:	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[4,6]C[4,6]C[4]H)(C[6]C[5,6]HH)(SC[6a]OO)	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[4,6]C[4,6]C[4]H)(C[6]C[5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	107.7170	0.000	1	107.7170	0.000	1	107.7170	0.000	1	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6,6]-4:C[6]-4:S-4:	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6,6]C[5,5,6,6]C[5,6]H)(C[6]O[6]CH)(SC[6a]OO)	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6,6]C[5,5,6,6]C[5,6]H)(C[6]O[6]CH)(SC[6a]OO){2|H<1>,4|C<4>}	105.6860	0.000	1	105.6860	0.000	1	107.3765	5.716	2	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6,6]-4:C[6]-4:S-4:	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6,6]C[5,5,6,6]O[5,6]H)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6,6]C[5,5,6,6]O[5,6]H)(C[6]C[6]HH)(SC[6a]OO){3|C<4>,3|H<1>}	109.0670	0.000	1	109.0670	0.000	1	107.3765	5.716	2	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C[6]-4:S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,3|C<4>,4|H<1>}	108.0050	0.000	1	108.0050	0.000	1	107.6373	0.990	13	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C[6]-4:S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6a]HH)(SC[6a]OO)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	108.5580	0.000	2	108.1885	0.182	4	107.6373	0.990	13	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C[6]-4:S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6a]HH)(SC[6a]OO)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6a]HH)(SC[6a]OO){3|H<1>,4|C<3>}	107.8190	0.000	2	108.1885	0.182	4	107.6373	0.990	13	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C[6]-4:S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(SC[6a]OO)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	107.0980	0.550	2	107.0980	0.303	2	107.6373	0.990	13	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C[6]-4:S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|O<2>,4|H<1>}	107.7220	1.102	2	107.8845	0.450	4	107.6373	0.990	13	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C[6]-4:S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO){1|O<2>,2|C<4>,5|H<1>}	108.0470	0.171	2	107.8845	0.450	4	107.6373	0.990	13	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C[6]-4:S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[5,6]N[5]H)(C[6]N[6]HH)(SC[6a]OO)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,6]N[5]H)(C[6]N[6]HH)(SC[6a]OO){1|N<3>,2|C<4>,3|C<3>}	104.9080	0.000	1	104.9080	0.000	1	107.6373	0.990	13	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C[6]-4:S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	107.8840	0.000	1	107.8840	0.000	1	107.6373	0.990	13	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-4:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[6]OO)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,3|C<3>,4|H<1>}	106.4250	0.000	1	106.4250	0.000	1	106.2520	8.732	22	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-4:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6,6]HH)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,2|H<1>,5|C<4>}	108.1500	0.000	1	108.1500	0.000	1	106.2520	8.732	22	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-4:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[4,6,6]C[6]C)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[4,6,6]C[6]C)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	108.0200	0.000	1	108.0200	0.000	1	106.2520	8.732	22	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-4:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	106.4345	4.356	2	106.4345	18.979	2	106.2520	8.732	22	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-4:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	108.2250	0.000	1	108.2250	0.000	1	106.2520	8.732	22	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-4:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|O<2>,2|C<4>,5|H<1>}	106.9070	0.000	1	106.9070	0.000	1	106.2520	8.732	22	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-4:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	107.6780	0.000	1	107.5896	1.609	5	106.2520	8.732	22	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-4:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,5|H<1>}	108.8490	0.000	1	107.5896	1.609	5	106.2520	8.732	22	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-4:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|H<1>,4|C<4>}	107.8500	1.103	2	107.5896	1.609	5	106.2520	8.732	22	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-4:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|F<1>,2|O<2>,4|H<1>}	105.7210	0.000	1	107.5896	1.609	5	106.2520	8.732	22	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-4:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(SC[6a]OO){3|C<4>,3|H<1>}	108.2840	0.000	1	108.2840	0.000	1	106.2520	8.732	22	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-4:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	109.8930	1.632	2	109.8930	2.663	2	106.2520	8.732	22	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-4:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,1|O<2>,3|C<4>,5|H<1>}	101.3597	0.332	3	102.4530	4.855	4	106.2520	8.732	22	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-4:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	105.7330	0.000	1	102.4530	4.855	4	106.2520	8.732	22	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-4:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	N[6](C[6,6]N[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6,6]N[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	102.2675	0.639	2	102.2675	0.408	2	106.2520	8.732	22	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-4:S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SN[6]OO)	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SN[6]OO){1|C<3>,2|C<4>,2|H<1>}	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,2|C<4>,8|H<1>}	106.5830	0.000	1	106.5830	0.000	1	106.2520	8.732	22	107.2383	2.621	366	107.0251	2.760	489	107.0315	2.750	494
952	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:2:1:	3:3:4:	4:4:4:	C[6a]-3:N[6]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-4:S-4:	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[6](C[6]C[6]HH)2(SC[6a]NO)	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[6](C[6]C[6]HH)2(SC[6a]NO){1|O<2>,4|H<1>}	107.0800	0.000	1	107.0800	0.000	1	107.0800	0.000	1	107.0800	0.000	1	107.0251	2.760	489	107.0315	2.750	494
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	2:3:1:1:	3:3:4:	4:	O-2:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-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(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(SC[6a]OO)	108.7470	0.741	2	108.7470	0.549	2	108.7470	0.549	2	108.7470	0.549	2	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	2:2:4:	4:	C[6a]-3:O-1:O-1:O-1:	N[6a]-2:N[6a]-2:S-4:	S-4:	S(C[6a]N[6a]2)(O)3	C[6a](N[6a]C[6a])2(SO3)	O(SC[6a]OO)	S(C[6a]N[6a]2)(O)3	C[6a](N[6a]C[6a])2(SO3){1|H<1>,2|C<3>}	O(SC[6a]OO)	105.1550	1.350	6	105.1550	1.822	6	105.1550	1.822	6	105.1550	1.822	6	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:Cl-1:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(Cl)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SClOO)	O(SC[6a]ClO)	S(C[6a]C[6a,6a]C[6a])(Cl)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SClOO){1|F<1>,1|H<1>,3|C<3>}	O(SC[6a]ClO)	110.1910	1.044	2	110.1910	1.089	2	110.1910	1.089	2	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:Cl-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SClOO)	O(SC[6a]ClO)	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SClOO){1|H<1>,2|C<3>}	O(SC[6a]ClO)	110.6320	0.140	2	110.6320	0.020	2	110.1027	0.249	12	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:Cl-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SClOO)	O(SC[6a]ClO)	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SClOO){1|C<3>,2|H<1>}	O(SC[6a]ClO)	109.9175	0.897	2	109.9175	0.805	2	110.1027	0.249	12	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:Cl-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a]H)2(SClOO)	O(SC[6a]ClO)	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a]H)2(SClOO){1|C<3>,1|H<1>,1|N<2>}	O(SC[6a]ClO)	110.0305	0.049	2	110.0166	0.175	8	110.1027	0.249	12	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:Cl-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a]H)2(SClOO)	O(SC[6a]ClO)	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a]H)2(SClOO){1|C<3>,1|H<1>,1|N<3>}	O(SC[6a]ClO)	109.4260	0.025	2	110.0166	0.175	8	110.1027	0.249	12	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:Cl-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a]H)2(SClOO)	O(SC[6a]ClO)	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a]H)2(SClOO){1|C<3>,2|H<1>}	O(SC[6a]ClO)	110.3050	0.251	4	110.0166	0.175	8	110.1027	0.249	12	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	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)	O(SC[6a]NO)	S(C[6a]C[6a]2)(N)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	108.7525	0.650	2	108.7525	0.422	2	108.7525	0.422	2	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[5,6a]-3:C[5,6a]-3:S-4:	S-4:	S(C[6a]C[5,6a]2)(O)3	C[6a](C[5,6a]C[5,6a]S[5])2(SO3)	O(SC[6a]OO)	S(C[6a]C[5,6a]2)(O)3	C[6a](C[5,6a]C[5,6a]S[5])2(SO3){1|C<3>,2|O<2>,2|S<4>,4|O<1>}	O(SC[6a]OO)	103.9742	0.658	6	103.9742	0.433	6	103.9742	0.433	6	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(O)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6,6a]C[6a])(O)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3){1|H<1>,1|I<1>,1|N<3>,2|C<3>}	O(SC[6a]OO)	105.5275	0.230	2	106.2229	2.944	49	106.2229	2.944	49	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(O)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6,6a]C[6a])(O)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3){1|H<1>,1|O<1>,3|C<3>}	O(SC[6a]OO)	105.9344	2.079	18	106.2229	2.944	49	106.2229	2.944	49	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(O)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6,6a]C[6a])(O)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3){1|H<1>,2|C<3>,2|N<3>}	O(SC[6a]OO)	105.6920	1.852	3	106.2229	2.944	49	106.2229	2.944	49	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(O)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6,6a]C[6a])(O)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3){1|N<2>,1|S<4>,3|C<3>}	O(SC[6a]OO)	106.7764	1.912	12	106.2229	2.944	49	106.2229	2.944	49	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(O)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6,6a]C[6a])(O)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3){1|N<3>,2|C<3>,2|H<1>}	O(SC[6a]OO)	106.3326	1.021	14	106.2229	2.944	49	106.2229	2.944	49	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SO3){1|H<1>,1|S<4>,3|C<3>}	O(SC[6a]OO)	106.0993	1.001	107	106.1184	1.138	116	106.2371	0.759	775	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SO3){2|H<1>,3|C<3>}	O(SC[6a]OO)	106.3453	1.740	9	106.1184	1.138	116	106.2371	0.759	775	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]H)(SO3){1|H<1>,1|O<2>,3|C<3>}	O(SC[6a]OO)	105.8048	0.734	6	105.8048	0.539	6	106.2371	0.759	775	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3){1|H<1>,1|I<1>,1|N<2>,2|C<3>}	O(SC[6a]OO)	106.3963	0.780	9	106.2548	0.680	647	106.2371	0.759	775	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3){1|H<1>,1|I<1>,3|C<3>}	O(SC[6a]OO)	106.4100	0.598	3	106.2548	0.680	647	106.2371	0.759	775	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3){1|H<1>,1|O<2>,3|C<3>}	O(SC[6a]OO)	106.3990	1.530	9	106.2548	0.680	647	106.2371	0.759	775	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3){1|N<2>,2|C<3>,2|H<1>}	O(SC[6a]OO)	106.2145	0.859	15	106.2548	0.680	647	106.2371	0.759	775	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3){2|H<1>,3|C<3>}	O(SC[6a]OO)	106.2508	0.814	611	106.2548	0.680	647	106.2371	0.759	775	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(SO3){2|H<1>,3|C<3>}	O(SC[6a]OO)	107.5473	1.096	3	107.5473	1.200	3	106.2371	0.759	775	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(O)3	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(SO3){1|H<1>,3|C<3>}	O(SC[6a]OO)	106.5717	1.334	3	106.5717	1.780	3	106.2371	0.759	775	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SO3){1|C<3>,1|H<1>,1|S<2>}	O(SC[6a]OO)	106.2057	0.364	3	106.2057	0.132	3	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SO3){1|C<3>,1|H<1>,1|S<2>}	O(SC[6a]OO)	106.1393	0.066	3	106.1393	0.004	3	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SO3){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|S<4>}	O(SC[6a]OO)	105.5890	1.566	6	105.5890	2.452	6	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SO3){1|H<1>,2|C<3>}	O(SC[6a]OO)	105.4373	0.938	49	105.6190	0.984	58	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SO3){1|S<4>,2|C<3>}	O(SC[6a]OO)	106.6080	0.652	9	105.6190	0.984	58	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]O)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]O)(SO3){1|H<1>,2|C<3>}	O(SC[6a]OO)	107.2013	1.426	3	107.2013	2.032	3	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SO3){1|H<1>,2|C<3>}	O(SC[6a]OO)	106.1463	1.006	396	106.1463	1.013	396	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(SO3){1|C<4>,2|C<3>}	O(SC[6a]OO)	105.2837	1.003	3	105.2837	1.006	3	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(SO3){1|H<1>,2|C<3>}	O(SC[6a]OO)	105.9823	0.985	3	105.9823	0.969	3	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(SO3){1|H<1>,2|C<3>}	O(SC[6a]OO)	106.6853	1.333	3	106.6853	1.777	3	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	105.8243	0.369	3	105.8243	0.136	3	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]OO)	106.5322	0.950	6	106.1313	0.729	133	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3){1|C<3>,1|H<1>,1|N<3>}	O(SC[6a]OO)	105.8832	0.692	45	106.1313	0.729	133	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3){1|C<3>,1|H<1>,1|O<2>}	O(SC[6a]OO)	106.8906	0.494	5	106.1313	0.729	133	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	106.2581	0.949	62	106.1313	0.729	133	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3){1|H<1>,2|C<3>}	O(SC[6a]OO)	105.9384	0.685	15	106.1313	0.729	133	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C)2(SO3){1|C<3>,1|H<1>,1|N<2>}	O(SC[6a]OO)	106.5257	0.871	3	107.0676	2.772	12	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	107.2482	1.864	9	107.0676	2.772	12	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SO3){1|C<3>,2|H<1>,2|N<3>}	O(SC[6a]OO)	105.4363	1.472	3	105.4363	2.167	3	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SO3){1|H<1>,1|S<4>,3|C<3>}	O(SC[6a]OO)	105.3649	0.963	9	105.3649	0.928	9	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	106.2083	1.590	3	106.2019	0.984	15	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SO3){1|Cl<1>,1|C<3>,1|H<1>}	O(SC[6a]OO)	106.2002	0.891	12	106.2019	0.984	15	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(SO3){1|Cl<1>,1|C<3>,1|O<2>}	O(SC[6a]OO)	105.8677	1.423	3	105.8677	2.025	3	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]Cl)(C[6a]N[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]Cl)(C[6a]N[6a]H)(SO3){1|C<3>,1|H<1>}	O(SC[6a]OO)	105.5233	0.688	3	105.5233	0.473	3	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]Cl)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]Cl)2(SO3){2|Cl<1>,1|C<3>}	O(SC[6a]OO)	105.5733	3.011	3	105.5733	9.069	3	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	106.1077	0.789	3	106.1077	0.622	3	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]F)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]F)2(SO3){1|C<3>,2|F<1>}	O(SC[6a]OO)	105.3502	1.044	13	105.3502	1.090	13	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]OO)	105.6941	1.357	9	105.8146	1.104	75	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3){1|C<3>,2|C<4>}	O(SC[6a]OO)	106.1473	1.286	3	105.8146	1.104	75	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	105.8949	1.015	57	105.8146	1.104	75	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3){1|Cl<1>,1|C<3>,1|H<1>}	O(SC[6a]OO)	105.0652	0.608	6	105.8146	1.104	75	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3){1|C<3>,1|H<1>,1|O<2>}	O(SC[6a]OO)	106.4095	1.067	6	106.5337	0.811	141	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3){1|C<3>,1|H<1>,1|S<4>}	O(SC[6a]OO)	106.5883	1.173	4	106.5337	0.811	141	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3){1|C<3>,1|O<2>,1|S<4>}	O(SC[6a]OO)	106.1063	0.915	3	106.5337	0.811	141	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	106.6580	0.761	36	106.5337	0.811	141	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3){1|Cl<1>,1|C<3>,1|H<1>}	O(SC[6a]OO)	106.7532	0.678	5	106.5337	0.811	141	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3){1|H<1>,2|C<3>}	O(SC[6a]OO)	106.4750	0.961	84	106.5337	0.811	141	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3){1|O<2>,2|C<3>}	O(SC[6a]OO)	106.9200	0.774	3	106.5337	0.811	141	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	105.0378	1.019	36	105.0378	1.039	36	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	106.4559	0.953	24	106.4559	0.909	24	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SO3){1|C<3>,1|H<1>}	O(SC[6a]OO)	105.6445	0.519	8	105.6445	0.269	8	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]OO)	106.5290	0.600	27	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,1|F<1>,1|H<1>}	O(SC[6a]OO)	106.1937	0.754	3	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,1|H<1>,1|N<2>}	O(SC[6a]OO)	105.2603	0.340	3	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,1|H<1>,1|N<3>}	O(SC[6a]OO)	105.8709	0.808	51	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,1|H<1>,1|N<4>}	O(SC[6a]OO)	106.3161	1.090	21	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,1|H<1>,1|P<3>}	O(SC[6a]OO)	105.1037	0.566	3	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,1|H<1>,1|P<4>}	O(SC[6a]OO)	106.0876	0.967	23	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,1|H<1>,1|S<4>}	O(SC[6a]OO)	105.0397	0.887	3	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,1|N<3>,1|N<4>}	O(SC[6a]OO)	106.2443	0.317	3	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,1|O<2>,1|S<4>}	O(SC[6a]OO)	106.2130	1.966	3	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|C<4>}	O(SC[6a]OO)	106.5636	0.875	74	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	106.2401	0.827	1946	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|N<3>}	O(SC[6a]OO)	105.2024	0.589	9	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|O<2>}	O(SC[6a]OO)	105.1337	0.361	3	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|S<2>}	O(SC[6a]OO)	106.3691	1.044	27	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|H<1>,2|C<3>}	O(SC[6a]OO)	106.5045	0.836	374	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|N<2>,2|H<1>}	O(SC[6a]OO)	105.4049	1.108	9	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|O<2>,2|C<3>}	O(SC[6a]OO)	106.4687	1.334	6	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){3|C<3>}	O(SC[6a]OO)	106.2219	0.859	27	106.2722	0.721	2615	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]N)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]N)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	104.0624	1.694	42	104.0624	2.870	42	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SO3){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]OO)	105.5677	1.369	3	105.5173	1.528	6	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	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)	105.4670	1.392	3	105.5173	1.528	6	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	106.0267	0.418	3	106.0267	0.175	3	106.1969	0.905	3628	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:1:	3:3:4:	4:	C[6a]-3:O-1:O-1:O-1:	C[6a]-3:N[6a]-3:S-4:	S-4:	S(C[6a]C[6a]N[6a])(O)3	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]N[6a])(O)3	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(SO3){1|N<3>,2|O<1>}	O(SC[6a]OO)	104.5993	1.380	3	104.5993	1.904	3	104.5993	1.904	3	106.2135	0.958	4477	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:2:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(NC)(O)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.9965	1.043	4	108.9965	1.087	4	107.9285	2.275	8	108.8385	2.460	18	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:2:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(NC)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.5285	0.035	2	107.5285	0.001	2	107.9285	2.275	8	108.8385	2.460	18	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:2:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(NI)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.1925	1.324	2	106.1925	1.754	2	107.9285	2.275	8	108.8385	2.460	18	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:2:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	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(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(SC[6a]OO)	109.5665	1.246	10	109.5665	1.553	10	109.5665	1.553	10	108.8385	2.460	18	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:C-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	109.0509	0.344	10	109.0509	0.118	10	109.3634	0.691	12	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:C-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	110.9260	0.823	2	110.9260	0.677	2	109.3634	0.691	12	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.7605	1.077	2	106.7605	1.160	2	107.3890	0.635	8	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.1445	0.450	2	107.1445	0.203	2	107.3890	0.635	8	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.9505	1.141	2	107.9505	1.301	2	107.3890	0.635	8	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.7005	0.210	2	107.7005	0.044	2	107.3890	0.635	8	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.4462	1.083	4	106.4462	1.172	4	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.6295	1.539	4	108.1478	1.089	10	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.4933	0.424	6	108.1478	1.089	10	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	109.2200	0.262	2	109.2200	0.068	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.6435	1.039	4	106.6435	1.080	4	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.2890	0.000	1	106.2890	0.000	1	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.7720	2.544	2	107.7720	6.473	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.0135	0.217	2	107.0135	0.047	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	107.7295	0.924	264	107.7295	0.853	264	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[3x6])(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.9840	1.138	2	107.9840	1.296	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.5190	1.735	2	106.5190	3.011	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[3x6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.2880	0.197	2	107.2880	0.039	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[4,6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.7105	1.130	6	108.7105	1.276	6	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[4])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.4038	0.493	10	108.4038	0.243	10	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.0505	0.012	2	107.0505	0.000	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]Cl)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.5180	0.440	2	107.5180	0.193	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	105.2590	1.901	2	105.2590	3.613	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.6838	0.705	290	107.6838	0.497	290	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.0270	1.939	2	107.0270	3.759	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[5a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.5310	0.801	48	107.5310	0.642	48	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.0100	1.366	2	107.0100	1.866	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.1625	0.653	2	107.1625	0.426	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.3017	1.403	6	108.3017	1.969	6	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.3385	0.950	2	106.3385	0.902	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.0772	1.222	12	106.0772	1.494	12	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.5275	0.903	2	107.3131	0.802	196	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.3212	0.894	194	107.3131	0.802	196	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.4920	0.443	3	108.4920	0.196	3	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.6255	2.576	4	107.6255	6.633	4	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.3470	1.535	4	107.3470	2.357	4	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.1350	1.117	6	107.1350	1.247	6	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.3290	1.222	2	107.7541	1.691	134	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.8255	0.442	2	107.7541	1.691	134	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.1765	0.972	2	107.7541	1.691	134	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.7530	1.319	128	107.7541	1.691	134	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.3479	1.173	8	106.3479	1.375	8	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.2330	0.199	2	108.2330	0.040	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.3015	1.735	4	106.7674	1.974	8	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.2332	0.914	4	106.7674	1.974	8	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.4605	0.180	2	107.5982	0.795	30	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	107.7499	0.827	26	107.5982	0.795	30	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.7635	1.159	2	107.5982	0.795	30	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NIr)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NIr)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	105.4988	1.165	6	105.4988	1.358	6	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NMo)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NMo)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	109.6780	1.294	4	109.6780	1.675	4	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.6855	1.300	2	109.6855	1.691	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.5775	1.001	2	109.5775	1.001	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	108.5863	1.470	40	108.5863	2.162	40	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NN[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.2855	1.289	2	107.2855	1.662	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NN[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	105.9771	1.229	10	105.9771	1.509	10	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NN[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	105.9880	1.669	2	105.9880	2.785	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NP)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NP)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	106.5415	0.920	10	106.5415	0.846	10	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NP[3x6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.7825	0.569	2	106.7825	0.324	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NP[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.8355	0.497	2	106.8355	0.247	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NPd)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NPd)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	105.4375	1.162	2	105.4375	1.350	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	107.3355	0.852	92	107.3355	0.725	92	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NS[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.6567	0.521	6	107.6567	0.272	6	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NSe)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NSe)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	106.3080	0.567	2	106.3080	0.322	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:N-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NSi)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NSi)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	105.8795	0.561	2	105.8795	0.314	2	107.5709	1.133	1262	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(OMg)(O)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6,6a]C[6a])(OMg)(O)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3){1|H<1>,1|I<1>,1|N<3>,2|C<3>}	O(SC[6a]OO)	106.5595	0.221	2	106.5595	0.049	2	106.4457	2.576	6	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(ONi)(O)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6,6a]C[6a])(ONi)(O)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3){1|H<1>,1|I<1>,1|N<3>,2|C<3>}	O(SC[6a]OO)	106.1420	0.658	2	106.3888	4.265	4	106.4457	2.576	6	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(ONi)(O)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6,6a]C[6a])(ONi)(O)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3){1|H<1>,1|O<1>,3|C<3>}	O(SC[6a]OO)	106.6355	3.481	2	106.3888	4.265	4	106.4457	2.576	6	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-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(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(SC[6a]OO)	110.2332	1.690	4	110.2332	2.854	4	109.7625	3.350	46	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	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(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(SC[6a]OO)	110.0918	1.505	38	110.0918	2.265	38	109.7625	3.350	46	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(OCa)(O)2	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(OCa)(O)2	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(SO3){1|H<1>,3|C<3>}	O(SC[6a]OO)	105.9640	1.110	2	105.9640	1.232	2	109.7625	3.350	46	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(OCd)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(OCd)(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(SC[6a]OO)	106.3640	0.427	2	106.3640	0.182	2	109.7625	3.350	46	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OB[3x6])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(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(SC[6a]OO)	108.4265	0.658	2	109.0611	0.582	8	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OB[3x6])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(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(SC[6a]OO)	109.2727	0.716	6	109.0611	0.582	8	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-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)	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)	109.5810	1.886	4	109.5810	3.559	4	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(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(SC[6a]OO)	109.3760	0.539	2	109.4122	0.534	351	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(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(SC[6a]OO)	109.4124	0.732	349	109.4122	0.534	351	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-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(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(SC[6a]OO)	109.6410	1.039	2	109.6410	1.080	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OC[5])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(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(SC[6a]OO)	109.6115	0.842	24	109.6115	0.710	24	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OC[5a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(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(SC[6a]OO)	110.4238	0.651	6	110.4238	0.424	6	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OC[6,6])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(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(SC[6a]OO)	109.4403	0.655	16	109.4403	0.429	16	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OC[6])(O)2	C[6a](C[6a]C[6a]C)2(SO3)	O(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(SC[6a]OO)	111.8085	2.736	2	111.8085	7.485	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-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(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(SC[6a]OO)	109.7110	0.611	2	109.7110	0.373	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OC[6])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(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(SC[6a]OO)	109.1063	0.735	76	109.1063	0.540	76	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	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(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(SC[6a]OO)	109.4740	0.584	2	109.4740	0.341	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	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(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(SC[6a]OO)	109.7271	1.731	8	109.7271	2.998	8	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]C)2(SO3)	O(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(SC[6a]OO)	111.3015	2.731	4	111.3015	7.460	4	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	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(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(SC[6a]OO)	109.1225	1.456	8	109.1225	2.119	8	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	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(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(SC[6a]OO)	108.0101	1.053	24	108.0101	1.109	24	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	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(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(SC[6a]OO)	109.3276	1.810	10	109.3276	3.276	10	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(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(SC[6a]OO)	109.3096	0.882	24	109.8817	0.757	349	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(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(SC[6a]OO)	110.2940	0.561	2	109.8817	0.757	349	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(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(SC[6a]OO)	108.7535	1.231	2	109.8817	0.757	349	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(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(SC[6a]OO)	109.9319	0.854	319	109.8817	0.757	349	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(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(SC[6a]OO)	109.4480	0.092	2	109.8817	0.757	349	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OCd)(O)2	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OCd)(O)2	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	106.5765	0.323	2	106.5765	0.104	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OCd)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OCd)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|H<1>,2|C<3>}	O(SC[6a]OO)	106.6570	0.037	2	106.6570	0.001	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OCr)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OCr)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	106.9015	0.746	2	106.9015	0.557	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OCu)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OCu)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,1|H<1>,1|S<4>}	O(SC[6a]OO)	106.2035	0.763	2	106.4087	0.488	4	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OCu)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OCu)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	106.6140	0.844	2	106.4087	0.488	4	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OGa[6])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(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(SC[6a]OO)	108.2310	0.437	2	108.2310	0.191	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OH)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	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)	106.8355	0.807	6	106.9270	0.874	8	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OH)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	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)	107.2015	1.633	2	106.9270	0.874	8	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OI[5])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(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(SC[6a]OO)	108.0375	0.214	2	108.0375	0.046	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OIr)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OIr)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	106.6902	0.615	4	106.6902	0.379	4	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OLi)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OLi)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3){1|O<2>,2|C<3>}	O(SC[6a]OO)	106.5775	0.131	2	106.5775	0.017	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OMg)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OMg)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,1|H<1>,1|S<4>}	O(SC[6a]OO)	106.1540	0.926	2	106.1540	0.858	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OMn)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OMn)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SO3){1|H<1>,2|C<3>}	O(SC[6a]OO)	106.6440	1.541	2	106.6440	2.376	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OMn)(O)2	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OMn)(O)2	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	105.9339	0.683	12	105.9339	0.466	12	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OMn)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OMn)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	106.2110	0.764	2	106.3648	0.230	4	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OMn)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OMn)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3){1|H<1>,2|C<3>}	O(SC[6a]OO)	106.5185	0.111	2	106.3648	0.230	4	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OMn)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OMn)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	106.9605	0.907	4	106.9605	0.822	4	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OMo)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OMo)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	107.5768	0.548	14	107.5768	0.301	14	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(ON)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	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)	110.2837	1.060	12	110.2837	1.123	12	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	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(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(SC[6a]OO)	110.6600	2.260	2	110.6600	5.107	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(ON[5])(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(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(SC[6a]OO)	110.5995	0.791	8	110.5995	0.626	8	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(ONi)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(ONi)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	106.4375	0.319	2	106.4375	0.102	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OPd)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OPd)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	107.3035	0.856	2	107.3035	0.733	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OPd)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OPd)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]OO)	106.2315	0.766	2	106.2315	0.586	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OPd)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OPd)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	106.0871	0.643	26	106.0871	0.413	26	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OPd)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OPd)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	106.7495	0.342	4	106.7495	0.117	4	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OPd)(O)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OPd)(O)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SO3){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]OO)	106.1095	0.541	4	106.3320	0.224	8	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OPd)(O)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OPd)(O)2	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)	106.5545	0.311	4	106.3320	0.224	8	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(ORh)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(ORh)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	107.2295	0.181	6	107.2295	0.033	6	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(ORu)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(ORu)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	106.6235	0.482	2	106.6235	0.232	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OSi)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(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(SC[6a]OO)	108.9615	1.042	2	108.9615	1.085	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OSn)(O)2	C[6a](C[6a]C[6a]H)2(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OSn)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	107.6910	0.223	2	107.6910	0.050	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OSr)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OSr)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SO3){1|S<4>,2|C<3>}	O(SC[6a]OO)	105.9355	0.961	2	105.9355	0.923	2	109.2317	1.785	1042	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:P-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OC)(O)(P)	C[6a](C[6a]C[6a]H)2(SOOP)	O(SC[6a]OP)	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)	107.0380	0.000	1	107.0380	0.000	1	107.0380	0.000	1	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:S-2:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-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)	O(SC[6a]OS)	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>}	O(SC[6a]OS)	109.3140	0.926	2	109.3140	0.858	2	109.3140	0.858	2	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:S-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(SC)(O)2	C[6a](C[6a]C[6a]H)2(SOOS)	O(SC[6a]OS)	S(C[6a]C[6a]2)(SC)(O)2	C[6a](C[6a]C[6a]H)2(SOOS){1|C<3>,2|H<1>}	O(SC[6a]OS)	108.5307	1.026	4	108.5307	1.052	4	108.2170	0.474	22	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:S-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(SC[6])(O)2	C[6a](C[6a]C[6a]H)2(SOOS)	O(SC[6a]OS)	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>}	O(SC[6a]OS)	108.5975	0.051	4	108.5975	0.003	4	108.2170	0.474	22	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:S-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(SC[6a])(O)2	C[6a](C[6a]C[6a]H)2(SOOS)	O(SC[6a]OS)	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>}	O(SC[6a]OS)	108.3875	0.728	6	108.3875	0.531	6	108.2170	0.474	22	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:S-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(SCu)(O)2	C[6a](C[6a]C[6a]H)2(SOOS)	O(SC[6a]OS)	S(C[6a]C[6a]2)(SCu)(O)2	C[6a](C[6a]C[6a]H)2(SOOS){1|C<3>,2|H<1>}	O(SC[6a]OS)	107.9223	0.281	4	107.9223	0.079	4	108.2170	0.474	22	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:S-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(SRu)(O)2	C[6a](C[6a]C[6a]H)2(SOOS)	O(SC[6a]OS)	S(C[6a]C[6a]2)(SRu)(O)2	C[6a](C[6a]C[6a]H)2(SOOS){1|C<3>,2|H<1>}	O(SC[6a]OS)	107.5620	0.478	4	107.5620	0.229	4	108.2170	0.474	22	108.3464	2.161	2401	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:2:1:	3:3:4:	4:	C[6a]-3:N-2:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC)2(O)	C[6a](C[6a]C[6a]H)2(SNNO)	O(SC[6a]NN)	S(C[6a]C[6a]2)(NC)2(O)	C[6a](C[6a]C[6a]H)2(SNNO){1|C<3>,2|H<1>}	O(SC[6a]NN)	109.0210	1.110	4	109.0210	1.233	4	109.0210	1.233	4	108.9386	1.783	7	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:2:1:	3:3:4:	4:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OC[6a])(OMg)(O)	C[6a](C[6a]C[6a]H)2(SO3)	O(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(SC[6a]OO)	110.9520	0.000	1	110.9520	0.000	1	108.8287	3.468	3	108.9386	1.783	7	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:2:1:	3:3:4:	4:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-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)	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)	108.0620	0.000	1	108.0620	0.000	1	108.8287	3.468	3	108.9386	1.783	7	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:2:1:	3:3:4:	4:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-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)	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)	107.4720	0.000	1	107.4720	0.000	1	108.8287	3.468	3	108.9386	1.783	7	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:4:1:	3:3:4:	4:	C[6a]-3:N-2:C-4:O-1:	C[6a]-3:C[6a]-3:S-4:	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)	O(SC[6a]CN)	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>}	O(SC[6a]CN)	110.8900	0.000	1	110.8900	0.000	1	107.4789	4.680	8	107.4789	4.680	8	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:4:1:	3:3:4:	4:	C[6a]-3:N-2:C-4:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NN[5])(CH3)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	O(SC[6a]CN)	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>}	O(SC[6a]CN)	106.6280	0.588	4	106.6280	0.345	4	107.4789	4.680	8	107.4789	4.680	8	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:4:1:	3:3:4:	4:	C[6a]-3:N-2:C-4:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NN[6a])(CC3)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	O(SC[6a]CN)	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>}	O(SC[6a]CN)	105.7885	0.315	2	105.7885	0.099	2	107.4789	4.680	8	107.4789	4.680	8	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:4:1:	3:3:4:	4:	C[6a]-3:N-2:C-4:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NS[5])(CH3)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	O(SC[6a]CN)	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>}	O(SC[6a]CN)	110.8520	0.000	1	110.8520	0.000	1	107.4789	4.680	8	107.4789	4.680	8	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	2:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	S[6a]-2:C[6a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])(O)2	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])(O)2	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SC[5a]OO){1|O<1>,2|C<3>}	O(SC[5a]C[6a]O)	106.3035	0.564	2	106.3035	0.318	2	106.3035	0.318	2	106.9639	0.899	10	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	2:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	N[6a]-2:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]2O)	107.5122	1.162	4	107.5122	1.350	4	107.5122	1.350	4	106.9639	0.899	10	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	2:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	N[6a]-2:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]N[6a])(NHH)(O)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.7470	1.175	2	106.7470	1.381	2	106.7470	1.381	2	106.9639	0.899	10	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	2:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	S[6a]-2:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]S[6a])(NCH)(O)2	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.7445	0.282	2	106.7445	0.080	2	106.7445	0.080	2	106.9639	0.899	10	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(O)2	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(O)2	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6]OO){1|C<3>,1|H<1>}	O(SC[6a]C[6]O)	107.9600	1.817	2	107.9600	3.302	2	107.9600	3.302	2	107.7032	1.803	63	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC[6a]OO){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>}	O(SC[6a]2O)	107.9020	0.957	2	107.4345	2.935	6	107.4345	2.935	6	107.7032	1.803	63	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC[6a]OO){1|Cl<1>,1|H<1>,3|C<3>}	O(SC[6a]2O)	107.2475	3.566	2	107.4345	2.935	6	107.4345	2.935	6	107.7032	1.803	63	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]2O)	107.1540	0.614	2	107.4345	2.935	6	107.4345	2.935	6	107.7032	1.803	63	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>}	O(SC[6a]2O)	107.3695	1.613	2	107.3695	2.601	2	107.6613	0.916	6	107.7032	1.803	63	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])2(O)2	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]N[6a])2(O)2	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a]OO){1|C<3>,1|H<1>}	O(SC[6a]2O)	107.8072	0.758	4	107.8072	0.574	4	107.6613	0.916	6	107.7032	1.803	63	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.7691	1.036	13	108.7691	1.073	13	107.5391	2.246	31	107.7032	1.803	63	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.0585	0.900	2	107.0953	0.725	10	107.5391	2.246	31	107.7032	1.803	63	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.1045	0.903	8	107.0953	0.725	10	107.5391	2.246	31	107.7032	1.803	63	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(NHH)(O)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.5215	0.062	2	106.5215	0.004	2	107.5391	2.246	31	107.7032	1.803	63	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(NHH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.4565	0.235	2	107.4565	0.055	2	107.5391	2.246	31	107.7032	1.803	63	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(NPdC)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]N[6a])(NPdC)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	105.2010	0.880	4	105.2010	0.774	4	107.5391	2.246	31	107.7032	1.803	63	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(N[3]C[3,5,6]2)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[3]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]N[6a])(N[3]C[3,5,6]2)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[3]OO){1|C<3>,2|H<1>}	O(SC[6a]N[3]O)	108.2980	1.078	2	108.2980	1.161	2	108.5203	0.464	4	107.7032	1.803	63	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(N[3]C[3]2)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[3]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]N[6a])(N[3]C[3]2)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[3]OO){1|C<3>,2|H<1>}	O(SC[6a]N[3]O)	108.7425	0.183	2	108.7425	0.034	2	108.5203	0.464	4	107.7032	1.803	63	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[5]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.9522	1.203	10	107.9522	1.448	10	108.0182	1.209	12	107.7032	1.803	63	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[5]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.3480	0.055	2	108.3480	0.003	2	108.0182	1.209	12	107.7032	1.803	63	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[6]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]N[6a])(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	107.3970	1.308	2	107.3970	1.711	2	107.3970	1.711	2	107.7032	1.803	63	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5,6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5,6]OO){1|C<3>,2|H<1>}	O(SC[5,6]C[6a]O)	107.9672	0.597	4	107.9672	0.356	4	107.9672	0.356	4	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	107.5305	0.416	2	107.5305	0.173	2	108.4222	0.473	18	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.5477	0.675	12	108.5477	0.455	12	108.4222	0.473	18	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5]C[5]N[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[5]C[5]N[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.5170	1.006	2	108.5170	1.011	2	108.4222	0.473	18	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5]C[5]S[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[5]C[5]S[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.4660	0.221	2	108.4660	0.049	2	108.4222	0.473	18	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	108.4180	0.752	2	108.4180	0.566	2	107.8437	0.557	266	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	107.3460	0.800	2	107.3460	0.641	2	107.8437	0.557	266	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5a]OO){1|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	107.4870	1.867	4	107.4870	3.487	4	107.8437	0.557	266	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]OO){1|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	107.7848	1.373	4	107.7848	1.886	4	107.8437	0.557	266	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SC[5a]OO){1|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	107.4582	1.208	6	107.4582	1.460	6	107.8437	0.557	266	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[5a]C[6a]O)	107.8367	0.639	18	107.7034	0.243	152	107.8437	0.557	266	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,1|F<1>,1|H<1>}	O(SC[5a]C[6a]O)	107.3579	0.344	8	107.7034	0.243	152	107.8437	0.557	266	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	107.7226	0.475	120	107.7034	0.243	152	107.8437	0.557	266	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|Cl<1>,1|C<3>,1|H<1>}	O(SC[5a]C[6a]O)	107.3798	0.174	6	107.7034	0.243	152	107.8437	0.557	266	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]OO){1|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	108.2990	1.547	2	108.2990	2.394	2	107.8437	0.557	266	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	107.8859	0.619	50	107.8859	0.384	50	107.8437	0.557	266	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	108.2274	0.823	26	108.2274	0.678	26	107.8437	0.557	266	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]OO){1|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	109.3025	3.010	2	109.3025	9.061	2	107.8437	0.557	266	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	107.5575	0.891	4	107.5575	0.794	4	107.8437	0.557	266	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	108.4455	0.474	2	108.4455	0.225	2	107.8437	0.557	266	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	107.9497	0.388	4	107.9497	0.151	4	107.8437	0.557	266	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5a]N[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)2(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]N[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)2(SC[5a]OO){1|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	110.8200	0.789	2	110.8200	0.623	2	107.8437	0.557	266	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	O(SC[5a]C[6a]O)	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	108.5422	0.431	4	108.5422	0.186	4	107.8437	0.557	266	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	107.6568	0.732	4	107.6568	0.536	4	107.6856	0.529	16	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	107.5393	0.724	10	107.5393	0.525	10	107.6856	0.529	16	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	108.4745	0.385	2	108.4745	0.149	2	107.6856	0.529	16	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	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)	O(SC[6a]CO)	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>}	O(SC[6a]CO)	107.9570	0.720	2	107.9570	0.518	2	107.9570	0.518	2	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	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>}	O(SC[6a]CO)	107.5935	2.100	4	107.5935	4.408	4	107.9957	0.674	332	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.0021	0.827	110	108.0021	0.684	110	107.9957	0.674	332	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	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>}	O(SC[6a]CO)	107.7295	0.009	2	107.7295	0.000	2	107.9957	0.674	332	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	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>}	O(SC[6a]CO)	108.7900	1.512	2	108.7900	2.286	2	107.9957	0.674	332	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	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>}	O(SC[6a]CO)	108.3540	0.175	2	108.0023	0.465	96	107.9957	0.674	332	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	107.9948	0.687	94	108.0023	0.465	96	107.9957	0.674	332	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.5279	0.872	14	108.5279	0.761	14	107.9957	0.674	332	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	107.8221	1.265	8	107.8221	1.600	8	107.9957	0.674	332	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[3]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	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>}	O(SC[6a]CO)	107.7175	0.118	2	107.7175	0.014	2	107.9957	0.674	332	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	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>}	O(SC[6a]CO)	107.8210	0.699	32	107.8210	0.488	32	107.9957	0.674	332	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	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>}	O(SC[6a]CO)	107.3255	0.227	2	107.3255	0.052	2	107.9957	0.674	332	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	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>}	O(SC[6a]CO)	108.0188	0.615	6	108.0188	0.378	6	107.9957	0.674	332	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	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>}	O(SC[6a]CO)	108.1155	0.719	46	108.1155	0.518	46	107.9957	0.674	332	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]N)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	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>}	O(SC[6a]CO)	108.9210	0.665	2	108.9210	0.442	2	107.9957	0.674	332	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCoC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCoC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.0005	0.139	2	108.0005	0.019	2	107.9957	0.674	332	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:O-1:O-1:	C[6a]-3:C[6a]-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)	O(SC[6a]CO)	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>}	O(SC[6a]CO)	106.2780	1.193	4	106.2780	1.423	4	107.9957	0.674	332	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.0011	0.787	34	108.0011	0.619	34	108.0011	0.619	34	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	108.6785	3.502	2	108.6785	12.266	2	107.7531	0.857	74	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]OO){1|C<3>,1|C<4>,1|S<4>}	O(SC[6a]C[6]O)	106.7675	2.262	2	107.1603	3.083	4	107.7531	0.857	74	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]OO){1|C<3>,1|C<4>,1|S<5>}	O(SC[6a]C[6]O)	107.5530	1.875	2	107.1603	3.083	4	107.7531	0.857	74	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	107.7607	0.753	68	107.7607	0.566	68	107.7531	0.857	74	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:F-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(F)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]FO)	O(SC[6a]2F)	S(C[6a]C[6a]2)2(F)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]FO){1|C<3>,2|H<1>}	O(SC[6a]2F)	113.8535	1.265	2	113.8535	1.600	2	113.8535	1.600	2	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[5,6a]C[5,6a]Ge[5])(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[5,6a]C[5,6a]Ge[5])(C[6a]C[6a]H)(SC[6a]OO){1|Cl<1>,1|C<3>,1|C<4>,1|O<2>,1|S<3>}	O(SC[6a]2O)	107.2595	0.595	2	107.2595	0.354	2	107.2607	2.373	6	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	O(SC[6a]2O)	107.2613	1.959	4	107.2613	3.838	4	107.2607	2.373	6	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC[6a]OO){1|H<1>,1|O<1>,3|C<3>}	O(SC[6a]2O)	107.6380	2.072	2	107.6380	4.292	2	107.6380	4.292	2	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,5|C<3>}	O(SC[6a]2O)	107.6670	3.750	2	107.6670	14.066	2	108.3817	1.787	46	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(SC[6a]OO){1|H<1>,6|C<3>}	O(SC[6a]2O)	108.7835	2.401	2	108.7835	5.763	2	108.3817	1.787	46	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC[6a]OO){2|H<1>,5|C<3>}	O(SC[6a]2O)	109.5380	0.057	2	109.5380	0.003	2	108.3817	1.787	46	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(SC[6a]2O)	107.7385	1.537	2	108.5006	1.946	18	108.3817	1.787	46	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO){1|N<2>,2|C<3>,2|H<1>}	O(SC[6a]2O)	108.4154	1.132	10	108.5006	1.946	18	108.3817	1.787	46	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]2O)	108.8965	1.846	6	108.5006	1.946	18	108.3817	1.787	46	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]2O)	108.5542	0.708	6	108.5542	0.502	6	108.3817	1.787	46	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]2O)	108.6360	2.813	2	108.6360	7.912	2	108.3817	1.787	46	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])2(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a,6a]C[6a])2(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO){1|N<2>,2|C<3>,2|H<1>}	O(SC[6a]2O)	107.9982	0.896	14	107.9982	0.803	14	108.3817	1.787	46	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	O(SC[6a]2O)	107.0850	1.612	6	107.0850	2.599	6	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	O(SC[6a]2O)	108.3155	3.794	2	108.3155	14.392	2	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SC[6a]OO){1|C<3>,1|H<1>,1|S<2>}	O(SC[6a]2O)	108.3095	1.491	2	108.3095	2.224	2	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	O(SC[6a]2O)	107.9630	0.934	30	107.9630	0.872	30	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	O(SC[6a]2O)	108.4992	0.653	6	108.4992	0.427	6	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>}	O(SC[6a]2O)	108.4735	0.268	2	108.4735	0.072	2	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SC[6a]OO){1|C<3>,1|H<1>,1|S<2>}	O(SC[6a]2O)	108.0485	0.190	2	108.1587	0.575	6	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]2O)	108.2138	0.967	4	108.1587	0.575	6	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO){1|O<2>,4|C<3>}	O(SC[6a]2O)	107.6298	2.289	4	107.6298	5.240	4	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC[6a]OO){6|C<3>}	O(SC[6a]2O)	108.3604	0.905	8	108.3604	0.819	8	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(SC[6a]OO){4|C<3>}	O(SC[6a]2O)	107.4355	1.728	4	107.4355	2.988	4	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC[6a]OO){4|C<3>}	O(SC[6a]2O)	108.3587	1.051	6	108.3587	1.105	6	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]2O)	108.2280	1.052	4	108.2280	1.106	4	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(SC[6a]OO){1|C<3>,1|N<2>,1|O<2>}	O(SC[6a]2O)	107.9175	1.278	2	107.9175	1.633	2	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(SC[6a]OO){2|C<3>}	O(SC[6a]2O)	108.3424	0.417	12	108.3424	0.174	12	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]2O)	107.4415	1.660	2	107.4415	2.754	2	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]2O)	108.1957	1.447	10	108.3681	2.146	26	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO){1|C<3>,2|H<1>}	O(SC[6a]2O)	108.4758	1.513	16	108.3681	2.146	26	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]C)2(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]C)2(SC[6a]OO){1|C<3>,2|H<1>}	O(SC[6a]2O)	109.8768	0.604	4	109.8768	0.364	4	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a]OO){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	O(SC[6a]2O)	108.7045	1.237	2	108.7045	1.530	2	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>}	O(SC[6a]2O)	108.4627	2.221	4	108.1942	3.431	20	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO){1|C<3>,1|H<1>,1|O<2>}	O(SC[6a]2O)	109.1350	3.053	2	108.1942	3.431	20	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO){1|C<3>,2|H<1>}	O(SC[6a]2O)	107.9831	1.718	14	108.1942	3.431	20	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO){1|C<3>,1|C<4>,1|S<4>}	O(SC[6a]2O)	106.8845	1.723	2	107.3844	2.552	18	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO){1|C<3>,1|C<4>,1|S<5>}	O(SC[6a]2O)	108.2975	1.784	2	107.3844	2.552	18	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO){1|C<3>,2|C<4>}	O(SC[6a]2O)	107.0100	1.720	8	107.3844	2.552	18	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO){1|C<3>,2|H<1>}	O(SC[6a]2O)	107.8088	1.658	4	107.3844	2.552	18	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO){1|Cl<1>,1|C<3>,1|H<1>}	O(SC[6a]2O)	107.6200	2.038	2	107.3844	2.552	18	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]OO){1|C<3>,1|H<1>,1|S<4>}	O(SC[6a]2O)	106.7657	1.965	8	106.7657	3.862	8	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SC[6a]OO){1|C<3>,1|H<1>}	O(SC[6a]2O)	107.5983	0.333	4	107.5983	0.111	4	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]2O)	108.0815	0.168	4	107.9801	0.594	463	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,1|F<1>,1|H<1>}	O(SC[6a]2O)	107.3365	0.237	2	107.9801	0.594	463	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,1|H<1>,1|I<1>}	O(SC[6a]2O)	107.8825	0.008	2	107.9801	0.594	463	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,1|H<1>,1|N<2>}	O(SC[6a]2O)	107.7160	0.378	2	107.9801	0.594	463	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>}	O(SC[6a]2O)	107.9568	0.649	34	107.9801	0.594	463	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|F<1>}	O(SC[6a]2O)	107.6770	0.071	2	107.9801	0.594	463	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	O(SC[6a]2O)	107.9906	0.795	401	107.9801	0.594	463	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]2O)	107.9202	0.677	10	107.9801	0.594	463	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|N<2>,2|H<1>}	O(SC[6a]2O)	107.5075	0.503	2	107.9801	0.594	463	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){2|Br<1>,1|C<3>}	O(SC[6a]2O)	108.0640	0.675	4	107.9801	0.594	463	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]2O)	108.0132	1.479	6	108.0132	2.188	6	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]2O)	107.9560	1.977	10	107.9560	3.910	10	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(SC[6a]OO){4|C<3>}	O(SC[6a]2O)	108.3460	2.671	2	108.3460	7.137	2	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]2O)	108.8960	0.193	4	108.8960	0.037	4	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H)(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H)(SC[6a]OO){1|C<4>,3|C<3>}	O(SC[6a]2O)	108.2400	0.095	2	108.2400	0.009	2	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	O(SC[6a]2O)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	O(SC[6a]2O)	108.5877	0.362	6	108.5877	0.131	6	108.0046	1.021	671	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[5,6a]-3:C[6a]-3:S-4:	S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.6335	0.939	4	106.6335	0.882	4	106.6335	0.882	4	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S-4:	S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.3130	1.555	4	108.3130	2.418	4	108.3130	2.418	4	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.1180	1.213	2	108.3080	0.937	4	108.0700	2.821	82	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.4980	1.093	2	108.3080	0.937	4	108.0700	2.821	82	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.5775	2.843	2	107.3564	3.141	8	108.0700	2.821	82	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.6160	1.568	6	107.3564	3.141	8	108.0700	2.821	82	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.1400	2.869	2	109.1400	8.234	2	108.0700	2.821	82	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.9308	1.693	4	108.0016	3.317	30	108.0700	2.821	82	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.1663	1.814	26	108.0016	3.317	30	108.0700	2.821	82	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.4032	1.265	6	107.4032	1.601	6	108.0700	2.821	82	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3: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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.7855	0.480	2	107.7855	0.231	2	108.0700	2.821	82	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.0132	1.161	4	108.0132	1.348	4	108.0700	2.821	82	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.5361	1.877	20	108.5361	3.522	20	108.0700	2.821	82	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.5935	0.281	2	107.5935	0.079	2	108.0700	2.821	82	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.7560	2.148	2	108.7560	4.615	2	108.0700	2.821	82	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.9335	0.142	2	107.9335	0.020	2	108.0700	2.821	82	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NBH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NBH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	108.5567	0.275	4	108.5567	0.075	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.5992	1.678	4	107.5992	2.816	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.3585	0.098	2	107.3585	0.010	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.1720	1.755	2	108.1720	3.080	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.9280	0.508	2	107.9280	0.258	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.9100	2.242	2	106.9100	5.024	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.7175	0.712	2	106.7175	0.507	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	109.1770	1.113	6	109.1770	1.240	6	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.2175	0.790	2	109.2175	0.624	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.1248	2.064	8	107.1248	4.261	8	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.1573	1.916	24	107.1573	3.672	24	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.1797	1.525	4	107.1797	2.326	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.3780	1.786	2	107.3780	3.190	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.3020	1.327	2	107.8514	0.884	645	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	107.8531	0.940	643	107.8514	0.884	645	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.5143	0.977	4	107.5143	0.955	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.8275	0.166	2	106.8275	0.028	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.8205	1.737	4	106.8205	3.017	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.4476	1.002	8	108.4476	1.004	8	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.1968	0.513	4	108.8485	1.138	60	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.3720	0.687	2	108.8485	1.138	60	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.2790	1.312	2	108.8485	1.138	60	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.9389	1.009	52	108.8485	1.138	60	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.2430	1.242	2	109.2430	1.542	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	108.8134	0.919	18	108.8134	0.845	18	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.5685	1.006	2	108.6176	1.564	42	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.0052	1.475	4	108.6176	1.564	42	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.6642	1.210	34	108.6176	1.564	42	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.1005	1.736	2	108.6176	1.564	42	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.8959	1.203	10	106.8959	1.447	10	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.9315	0.872	4	107.0315	1.500	126	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.9692	1.186	122	107.0315	1.500	126	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.4613	1.495	4	107.6588	1.968	18	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.9225	1.483	2	107.6588	1.968	18	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.6623	1.168	4	107.6588	1.968	18	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.5270	1.474	4	107.6588	1.968	18	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.8530	2.117	4	107.6588	1.968	18	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.4860	1.271	2	108.4860	1.616	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.6665	0.276	2	106.6665	0.076	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.6902	0.364	6	107.9042	1.110	1168	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.2883	0.808	4	107.9042	1.110	1168	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|C<4>}	O(SC[6a]NO)	106.4650	1.655	2	107.9042	1.110	1168	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	107.9130	1.054	1152	107.9042	1.110	1168	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.7135	1.340	2	107.9042	1.110	1168	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|H<1>,2|C<3>}	O(SC[6a]NO)	107.3485	0.964	2	107.9042	1.110	1168	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]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>}	O(SC[6a]NO)	108.5017	1.102	22	108.5017	1.214	22	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCO)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.0625	1.974	2	109.0625	3.895	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCO)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCO)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	108.4325	0.788	2	108.4325	0.622	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.5488	0.950	6	108.5488	0.903	6	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.7194	1.193	8	107.7194	1.424	8	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.1169	0.491	7	108.6744	0.675	176	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	108.6975	0.825	169	108.6744	0.675	176	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.6855	0.613	2	108.6855	0.376	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.2815	0.207	2	107.2815	0.043	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.0910	2.994	2	107.0910	8.963	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[3]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.2280	1.269	6	108.2280	1.610	6	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3: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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.7925	0.738	4	108.7925	0.544	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.9365	0.802	4	107.9365	0.643	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.3450	1.066	2	106.3450	1.137	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	105.8090	0.758	2	105.8090	0.575	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.5745	0.596	2	106.5573	0.595	46	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.5565	0.784	44	106.5573	0.595	46	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[3x6]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.1668	1.441	4	108.1668	2.076	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[4]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.0834	0.977	10	108.0834	0.954	10	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[4]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.0974	0.578	18	108.0974	0.335	18	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.7350	0.596	6	107.7350	0.355	6	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.6826	1.041	7	107.6826	1.083	7	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.6268	1.538	4	106.6268	2.367	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.8782	0.888	30	107.8782	0.789	30	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.4737	1.102	4	106.4737	1.215	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.5230	0.703	104	107.5230	0.494	104	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[5]N)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.2665	1.411	2	109.2665	1.990	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[5]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.5743	1.115	3	108.5743	1.243	3	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.8184	1.320	8	106.8184	1.742	8	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.4508	0.976	67	108.4508	0.952	67	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[5a]C[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.9620	0.041	2	107.9620	0.002	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[5a]C[6a])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.1810	0.122	2	108.1810	0.015	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.8250	0.864	4	108.8250	0.746	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.9235	1.988	4	106.9235	3.953	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.9395	0.083	2	108.2758	0.648	126	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.2812	0.810	124	108.2758	0.648	126	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.2861	0.833	36	109.2861	0.694	36	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6,6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.4295	0.588	2	107.4295	0.345	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.6290	2.851	4	107.6290	8.128	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.5373	1.127	88	107.5373	1.269	88	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6]Ca)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6]Ca)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	107.8185	0.389	4	107.8185	0.151	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6]Cu)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6]Cu)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	108.1075	1.381	4	108.1075	1.908	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.1605	2.101	2	108.1605	4.413	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.5946	1.092	18	109.5946	1.193	18	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	105.7320	0.767	2	105.7320	0.588	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.4316	1.410	16	106.4316	1.989	16	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.6518	1.094	166	107.6518	1.197	166	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6]Rh)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6]Rh)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	106.6205	2.327	2	106.6205	5.415	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6]S)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.7286	0.913	39	108.7286	0.833	39	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.0212	0.710	6	108.0212	0.505	6	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]B)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.6930	0.437	2	106.6930	0.191	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.0045	0.528	2	109.0045	0.279	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.4585	0.726	2	108.4585	0.527	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.7985	4.273	2	108.7985	18.259	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.1201	0.944	286	108.1201	0.890	286	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]C[4])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.2733	1.338	4	108.2733	1.791	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]C[5])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.8675	1.012	8	107.8675	1.024	8	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.7461	1.020	10	107.7461	1.040	10	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]Co)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]Co)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	105.8127	0.836	4	105.8127	0.698	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.3972	0.536	6	107.3972	0.287	6	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.4470	1.624	2	106.4470	2.636	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.5884	1.562	74	108.5884	2.440	74	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.5373	0.707	6	109.5373	0.501	6	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.5819	1.704	30	107.5428	3.174	44	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.4590	2.003	14	107.5428	3.174	44	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.2477	0.890	4	107.2477	0.792	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]F)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.9132	0.540	6	107.1342	0.459	8	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]F)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.7975	0.762	2	107.1342	0.459	8	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.8162	1.637	4	107.8162	2.679	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.5244	1.613	30	107.5244	2.603	30	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.2935	1.742	4	108.3213	2.125	6	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.3770	1.230	2	108.3213	2.125	6	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.8490	0.215	2	108.3864	0.633	1018	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.2906	0.832	13	108.3864	0.633	1018	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.9384	0.668	10	108.3864	0.633	1018	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.1905	0.231	2	108.3864	0.633	1018	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.3956	0.795	991	108.3864	0.633	1018	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.6810	3.557	2	108.6810	12.650	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]Ir)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]Ir)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	106.5408	0.800	12	106.5408	0.640	12	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]N[6])(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.0830	0.417	2	109.0830	0.174	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]Nb)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.9770	1.073	4	107.9770	1.152	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]Pd)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]Pd)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	106.3463	0.614	6	106.3463	0.377	6	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]Rh)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]Rh)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	107.2459	1.052	14	107.2459	1.106	14	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]Ru)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]Ru)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	106.7464	1.194	8	106.7464	1.426	8	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3: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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.2875	0.665	2	109.2875	0.443	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3: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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.5065	2.019	6	109.5065	4.078	6	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3: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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.8770	1.123	2	108.8678	1.289	57	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3: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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.1060	0.638	4	108.8678	1.289	57	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3: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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.9272	1.159	51	108.8678	1.289	57	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]Zn)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]Zn)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	105.7562	0.706	4	105.7562	0.498	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCl2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCl2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	110.4230	0.082	2	110.4230	0.007	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NClC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NClC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	109.0572	0.411	4	109.0572	0.169	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCuC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCuC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	107.3280	0.482	2	107.3280	0.233	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NFeC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NFeC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	107.4465	0.935	17	107.4465	0.875	17	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NGaC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NGaC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	107.8410	0.417	2	107.8410	0.174	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.7930	0.407	2	107.0625	0.657	6	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.6972	0.711	4	107.0625	0.657	6	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.4608	1.622	4	107.4608	2.631	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.6895	2.279	2	106.6895	5.194	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.8902	1.569	46	106.8902	2.462	46	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.2867	2.269	4	107.2867	5.150	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.5465	1.699	2	106.5465	2.887	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.1976	0.892	10	107.2227	0.658	50	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.4750	0.988	4	107.2227	0.658	50	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.2016	0.790	36	107.2227	0.658	50	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	108.5025	1.664	2	108.5025	2.768	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.2195	0.813	8	107.2195	0.661	8	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.2225	0.218	2	107.1372	2.001	66	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.2179	1.791	8	107.1372	2.001	66	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.1395	0.852	2	107.1372	2.001	66	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.1591	1.406	54	107.1372	2.001	66	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.7025	0.917	6	107.7025	0.842	6	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.5445	2.203	4	107.5812	2.190	12	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.5996	1.166	8	107.5812	2.190	12	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	106.9750	0.273	2	106.9750	0.074	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.7362	0.174	6	107.4035	0.713	217	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.3520	0.520	2	107.4035	0.713	217	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	107.3940	0.869	201	107.4035	0.713	217	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|N<3>}	O(SC[6a]NO)	106.8315	0.515	2	107.4035	0.713	217	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.3955	0.419	2	107.4035	0.713	217	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|H<1>,2|C<3>}	O(SC[6a]NO)	107.5750	0.502	2	107.4035	0.713	217	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){2|Cl<1>,1|C<3>}	O(SC[6a]NO)	107.8185	0.057	2	107.4035	0.713	217	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.6601	1.254	8	107.6601	1.571	8	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	110.0607	0.783	4	110.0607	0.613	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.2585	0.595	2	107.2585	0.354	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.2265	0.867	4	108.6303	0.717	272	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.3113	1.069	6	108.6303	0.717	272	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	108.6285	0.840	262	108.6303	0.717	272	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHO)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NHO)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	110.2015	0.963	4	110.2015	0.927	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHO)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NHO)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	108.8667	1.353	4	108.8667	1.830	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHP)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NHP)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	108.9605	1.422	2	108.9605	2.022	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHP)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NHP)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	108.3725	0.721	2	108.3725	0.519	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHS)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.7365	1.364	2	109.7365	1.861	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NHS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NHS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	108.7077	0.808	14	108.7077	0.654	14	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NInC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NInC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	106.6035	0.884	8	106.6035	0.781	8	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NIrC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NIrC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	106.0743	1.400	10	106.0743	1.959	10	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NIrH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NIrH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	105.2182	1.903	4	105.2182	3.621	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NIrSi)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NIrSi)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	106.2934	1.233	20	106.2934	1.521	20	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NN[4]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.3485	0.477	2	108.3485	0.228	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NN[5,5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.0417	0.345	10	108.0417	0.119	10	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NN[5,6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.5691	0.747	28	108.5691	0.557	28	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NN[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.5840	0.817	2	108.5840	0.668	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-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)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	109.5575	0.953	4	109.5575	0.908	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NN[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.6495	1.103	10	108.6495	1.217	10	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NN[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.3572	1.336	6	108.3572	1.784	6	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NOS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NOS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	109.7705	0.728	4	109.7705	0.531	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NOsC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NOsC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	106.0393	0.201	4	106.0393	0.040	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NPdC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NPdC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	106.5545	1.537	10	106.5545	2.362	10	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NRhC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NRhC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	106.8502	1.164	6	106.8502	1.354	6	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NRhH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NRhH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	104.8505	1.348	2	104.8505	1.818	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NRuC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NRuC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	107.0230	1.861	2	107.0230	3.464	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NRuC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NRuC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	105.9942	1.563	18	105.9942	2.443	18	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NRuN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NRuN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	109.7610	1.255	4	109.7610	1.575	4	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NSS)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.6485	1.496	2	108.6485	2.237	2	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NSS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NSS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	109.6423	0.714	12	109.6423	0.510	12	107.9968	1.340	5830	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3,5]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[3]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3,5]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	O(SC[6a]N[3]O)	109.1719	0.362	8	109.1719	0.131	8	108.8063	1.341	180	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[3]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	O(SC[6a]N[3]O)	108.9018	0.837	46	108.9018	0.700	46	108.8063	1.341	180	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	C[6a](C[6a]C[6a]C)2(SN[3]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	C[6a](C[6a]C[6a]C)2(SN[3]OO){1|C<3>,2|H<1>}	O(SC[6a]N[3]O)	110.4331	1.378	10	110.4331	1.898	10	108.8063	1.341	180	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[3]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[3]OO){1|C<3>,2|H<1>}	O(SC[6a]N[3]O)	107.2756	1.204	28	107.2756	1.450	28	108.8063	1.341	180	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[3]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	O(SC[6a]N[3]O)	109.0254	0.784	88	109.0254	0.615	88	108.8063	1.341	180	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[4]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[4]OO)	O(SC[6a]N[4]O)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	O(SC[6a]N[4]O)	108.1740	0.866	52	108.1740	0.750	52	108.1740	0.750	52	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5]OO){2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	110.5254	2.027	8	110.5254	4.107	8	109.2817	7.346	12	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[5]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[5]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.7943	2.232	4	106.7943	4.980	4	109.2817	7.346	12	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5,6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5,6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.2345	1.901	2	107.2345	3.615	2	108.0375	0.949	1250	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SN[5]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SN[5]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	108.5503	0.902	6	108.5503	0.813	6	108.0375	0.949	1250	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SN[5]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SN[5]OO){1|C<3>,1|H<1>,1|S<2>}	O(SC[6a]N[5]O)	107.6270	0.402	2	107.6270	0.161	2	108.0375	0.949	1250	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SN[5]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SN[5]OO){1|H<1>,2|C<3>}	O(SC[6a]N[5]O)	107.7460	0.041	2	107.7460	0.002	2	108.0375	0.949	1250	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	109.4575	2.577	2	108.4272	2.799	6	108.0375	0.949	1250	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.9120	1.178	4	108.4272	2.799	6	108.0375	0.949	1250	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a]C)2(SN[5]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a]C)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	109.5956	0.844	14	109.5956	0.713	14	108.0375	0.949	1250	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SN[5]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.5950	2.308	4	107.5950	5.328	4	108.0375	0.949	1250	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.9285	1.739	22	107.9285	3.025	22	108.0375	0.949	1250	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SN[5]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SN[5]OO){1|C<3>,1|H<1>,1|N<3>}	O(SC[6a]N[5]O)	107.1865	0.025	2	107.1865	0.001	2	108.0375	0.949	1250	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,1|H<1>,1|N<3>}	O(SC[6a]N[5]O)	106.6538	0.387	4	108.0152	0.858	1186	108.0375	0.949	1250	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.0198	0.924	1182	108.0152	0.858	1186	108.0375	0.949	1250	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]S[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]S[5]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	110.0515	0.403	4	110.0515	0.162	4	108.0375	0.949	1250	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[5a]O)	109.7035	1.554	2	109.7035	2.413	2	109.6425	3.232	6	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[5a]O)	109.6870	2.949	2	109.6870	8.694	2	109.6425	3.232	6	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[5a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[5a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5a]O)	109.5370	2.240	2	109.5370	5.018	2	109.6425	3.232	6	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	108.8095	1.154	6	108.8095	1.332	6	109.2050	0.591	71	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	109.2415	0.726	65	109.2415	0.527	65	109.2050	0.591	71	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO){1|H<1>,3|C<3>}	O(SC[6a]N[6]O)	108.1995	1.655	10	108.1995	2.738	10	107.7286	4.605	24	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(SN[6]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(SN[6]OO){2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	108.0795	2.686	2	108.0795	7.216	2	107.7286	4.605	24	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[6]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[6]OO){2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	107.7885	4.615	2	107.7885	21.301	2	107.7286	4.605	24	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO){1|H<1>,3|C<3>}	O(SC[6a]N[6]O)	107.1755	2.291	10	107.1755	5.248	10	107.7286	4.605	24	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SN[6]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SN[6]OO){1|H<1>,2|C<3>}	O(SC[6a]N[6]O)	107.6460	0.424	2	107.6460	0.180	2	107.9802	0.932	940	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[6]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.9985	0.837	2	108.9985	0.700	2	107.9802	0.932	940	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]C)2(SN[6]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]C)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	111.1360	0.014	2	111.1360	0.000	2	107.9802	0.932	940	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SN[6]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.1190	1.489	2	106.1190	2.218	2	107.9802	0.932	940	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.9432	1.694	20	106.9432	2.870	20	107.9802	0.932	940	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SN[6]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	107.1360	0.146	2	107.1360	0.021	2	107.9802	0.932	940	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,1|H<1>,1|N<3>}	O(SC[6a]N[6]O)	106.6905	1.864	4	108.0005	0.842	910	107.9802	0.932	940	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.0088	0.909	902	108.0005	0.842	910	107.9802	0.932	940	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|H<1>,2|C<3>}	O(SC[6a]N[6]O)	107.4483	0.960	4	108.0005	0.842	910	107.9802	0.932	940	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)2(SN[6a]OO)	O(SC[6a]N[6a]O)	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)2(SN[6a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6a]O)	111.6245	3.854	2	111.6245	14.857	2	109.9085	2.938	12	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6a]OO)	O(SC[6a]N[6a]O)	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6a]O)	109.5653	1.075	10	109.5653	1.155	10	109.9085	2.938	12	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:O-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(OPd2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OPd2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3){1|C<3>,2|H<1>}	O(SC[6a]OO)	106.6450	0.431	2	106.6450	0.186	2	106.6450	0.186	2	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(NB[5x3,5x5,20x6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	107.1817	0.809	10	107.1817	0.654	10	107.3313	0.832	12	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(NC[5,6]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	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>}	O(SC[6a]NO)	108.0795	1.389	2	108.0795	1.931	2	107.3313	0.832	12	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[3]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[3]C[3,5,6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[3]OO)	O(SC[6a]N[3]O)	S(N[3]C[3,5,6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	O(SC[6a]N[3]O)	109.0855	0.308	4	109.0855	0.095	4	108.2740	1.000	8	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[3]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[3]C[3,5]C[3])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[3]OO)	O(SC[6a]N[3]O)	S(N[3]C[3,5]C[3])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[3]OO){1|C<3>,2|H<1>}	O(SC[6a]N[3]O)	107.1590	0.660	2	107.1590	0.436	2	108.2740	1.000	8	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[3]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[3]C[3,6,6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[3]OO)	O(SC[6a]N[3]O)	S(N[3]C[3,6,6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	O(SC[6a]N[3]O)	107.7660	0.800	2	107.7660	0.641	2	108.2740	1.000	8	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[4]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[4]C[4,5]C[4])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[4]OO)	O(SC[6a]N[4]O)	S(N[4]C[4,5]C[4])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	O(SC[6a]N[4]O)	106.5140	1.209	2	106.5140	1.462	2	108.6582	1.470	12	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[4]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[4]C[4]N[4])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[4]OO)	O(SC[6a]N[4]O)	S(N[4]C[4]N[4])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	O(SC[6a]N[4]O)	109.0455	0.713	8	109.0455	0.508	8	108.6582	1.470	12	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[4]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[4]C[4]S[4])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[4]OO)	O(SC[6a]N[4]O)	S(N[4]C[4]S[4])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	O(SC[6a]N[4]O)	109.2530	0.211	2	109.2530	0.044	2	108.6582	1.470	12	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5,5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5,5]OO)	O(SN[5,5]C[6a]O)	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5,5]OO){1|C<3>,2|H<1>}	O(SN[5,5]C[6a]O)	107.7498	0.650	4	107.7498	0.422	4	107.7498	0.422	4	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5,6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5,6]OO)	O(SN[5,6]C[6a]O)	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5,6]OO){1|C<3>,2|H<1>}	O(SN[5,6]C[6a]O)	107.5519	0.651	10	107.5519	0.424	10	107.7688	0.414	16	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5,6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5,6]OO)	O(SN[5,6]C[6a]O)	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5,6]OO){1|C<3>,2|H<1>}	O(SN[5,6]C[6a]O)	108.1303	0.479	6	108.1303	0.230	6	107.7688	0.414	16	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[3,5,5]C[5,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[3,5,5]C[5,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	109.4290	5.357	4	109.4290	28.694	4	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[3,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[3,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.8830	0.143	2	107.8830	0.020	2	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[3,5]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[3,5]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.8925	0.637	2	107.8925	0.406	2	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[3x5,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[3x5,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.7115	1.609	2	106.7115	2.588	2	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.0325	0.490	2	106.0325	0.240	2	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.1270	0.679	4	108.1270	0.460	4	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.0215	2.060	2	107.0215	4.243	2	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.4390	0.822	4	108.4390	0.676	4	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.0265	1.043	134	108.0265	1.088	134	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,5]N[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]N[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.6850	1.226	2	108.6850	1.503	2	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.5615	0.796	4	108.5615	0.634	4	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,5]O[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]O[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	109.2400	1.014	4	109.2400	1.029	4	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,5a]C[5,5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5a]C[5,5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.1917	0.712	4	108.1917	0.507	4	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.7176	0.610	12	108.7176	0.372	12	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,6,6]C[5,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6,6]C[5,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.3955	0.197	2	108.3955	0.039	2	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.1738	0.666	6	107.1738	0.443	6	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.8170	2.406	2	106.8170	5.787	2	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.0629	0.991	191	108.0629	0.982	191	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,6]N[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]N[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.8070	1.208	2	108.8070	1.459	2	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,6]N[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]N[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	109.9742	2.957	4	109.9742	8.747	4	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	109.2286	0.630	8	109.2286	0.397	8	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,6]P[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]P[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.9560	0.390	2	107.9560	0.152	2	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.9060	0.513	4	108.9060	0.263	4	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.0413	0.786	10	108.0413	0.618	10	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[4,5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[4,5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.0105	0.315	4	108.0105	0.099	4	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	110.7425	0.508	2	110.7425	0.258	2	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.4322	0.956	52	108.4322	0.914	52	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.2784	0.777	40	108.2784	0.604	40	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.7085	2.345	2	108.7085	5.501	2	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,1|H<1>,1|O<2>}	O(SC[6a]N[5]O)	107.9420	0.117	2	108.5085	0.748	166	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|C<4>}	O(SC[6a]N[5]O)	107.9505	0.258	6	108.5085	0.748	166	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.5369	0.876	158	108.5085	0.748	166	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.4726	0.870	44	108.4726	0.757	44	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.9421	0.686	14	108.9421	0.470	14	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]C[5]S[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]C[5]S[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	109.0080	0.614	4	109.0080	0.377	4	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]In[3x5]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]In[3x5]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.0380	0.694	4	106.0380	0.482	4	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]In[5,5]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]In[5,5]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.9290	1.512	4	106.9290	2.285	4	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]N[5,6,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]N[5,6,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.9410	0.151	2	108.9410	0.023	2	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	109.8882	0.705	4	109.8882	0.498	4	108.2777	1.177	755	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	109.4725	0.226	2	109.4725	0.051	2	109.1891	0.439	771	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	109.0255	0.371	8	109.0255	0.138	8	109.1891	0.439	771	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	109.5576	0.947	8	109.5576	0.897	8	109.1891	0.439	771	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	110.4915	0.961	2	110.4915	0.923	2	109.1891	0.439	771	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SN[5a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SN[5a]OO){1|C<3>,1|H<1>}	O(SC[6a]N[5a]O)	109.2505	0.186	2	109.2505	0.035	2	109.1891	0.439	771	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	109.0807	0.563	115	109.0807	0.317	115	109.1891	0.439	771	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	109.0200	0.562	46	109.0200	0.316	46	109.1891	0.439	771	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	109.2235	0.542	2	109.2235	0.294	2	109.1891	0.439	771	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	109.1135	0.813	44	109.1135	0.662	44	109.1891	0.439	771	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	108.1980	0.322	2	108.1980	0.104	2	109.1891	0.439	771	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	108.6065	1.936	4	108.6065	3.748	4	109.1891	0.439	771	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|C<4>}	O(SC[6a]N[5a]O)	109.5690	0.209	2	109.1437	0.319	478	109.1891	0.439	771	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	109.1419	0.566	476	109.1437	0.319	478	109.1891	0.439	771	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	110.1462	0.570	6	110.1462	0.325	6	109.1891	0.439	771	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	110.5425	0.248	2	110.5425	0.062	2	109.1891	0.439	771	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	108.3950	2.256	2	108.3950	5.088	2	109.1891	0.439	771	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	109.9752	0.769	48	109.9752	0.591	48	109.1891	0.439	771	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6,6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6,6]C[3x6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6,6]OO)	O(SN[6,6]C[6a]O)	S(N[6,6]C[3x6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6,6]OO){1|C<3>,2|H<1>}	O(SN[6,6]C[6a]O)	107.0600	0.983	2	107.0600	0.966	2	107.3893	0.528	10	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6,6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6,6]OO)	O(SN[6,6]C[6a]O)	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6,6]OO){1|C<3>,2|H<1>}	O(SN[6,6]C[6a]O)	107.2537	0.689	6	107.2537	0.475	6	107.3893	0.528	10	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6,6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6,6]C[6,6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6,6]OO)	O(SN[6,6]C[6a]O)	S(N[6,6]C[6,6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6,6]OO){1|C<3>,2|H<1>}	O(SN[6,6]C[6a]O)	108.1255	0.043	2	108.1255	0.002	2	107.3893	0.528	10	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]B[5a,6]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]B[5a,6]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	109.2650	0.670	2	109.2650	0.449	2	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	109.1470	0.458	2	109.1470	0.210	2	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	107.8075	0.425	6	107.8075	0.181	6	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[5,6,6]C[6,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6,6]C[6,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	107.9965	0.880	6	107.9965	0.774	6	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	107.3918	0.315	6	107.3918	0.099	6	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.1562	0.990	68	108.1562	0.979	68	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[5,6]N[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]N[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.7015	0.583	8	108.7015	0.339	8	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[5a,6]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[5a,6]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.4460	0.064	2	108.4460	0.004	2	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[5a,6]C[6,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[5a,6]C[6,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.8660	0.040	2	108.8660	0.002	2	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.9239	1.242	10	108.9239	1.543	10	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.3525	1.128	2	108.3525	1.272	2	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	107.5120	0.300	2	107.5120	0.090	2	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	107.9225	1.215	51	107.9225	1.476	51	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SN[6]OO){1|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	107.7650	1.228	2	107.7650	1.507	2	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[6,6a]C[3,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[3,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.6485	0.640	2	108.6485	0.410	2	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.1803	0.711	26	108.1803	0.505	26	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.0515	0.682	22	108.0515	0.465	22	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	107.1205	2.521	4	107.1205	6.353	4	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	109.0240	0.310	2	109.0240	0.096	2	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SN[6]OO){1|C<3>,1|H<1>}	O(SC[6a]N[6]O)	107.2915	0.933	2	107.2915	0.870	2	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.3141	0.863	277	108.3291	0.772	281	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|Cl<1>,1|C<3>,1|H<1>}	O(SC[6a]N[6]O)	109.3663	1.439	4	108.3291	0.772	281	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	109.2693	1.090	18	109.2693	1.187	18	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.3265	0.978	2	108.3265	0.956	2	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	110.0655	1.726	2	110.0655	2.979	2	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[6]P[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[6]P[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.1340	0.238	2	108.1340	0.056	2	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.2347	0.935	6	108.2347	0.875	6	108.2777	0.954	538	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6a]OO)	O(SC[6a]N[6a]O)	S(N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6a]O)	109.3930	0.618	2	109.3930	0.382	2	110.3847	2.249	4	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:1:	3:3:4:	4:	N[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)2(SN[6a]OO)	O(SC[6a]N[6a]O)	S(N[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)2(SN[6a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6a]O)	111.3765	1.559	2	111.3765	2.431	2	110.3847	2.249	4	108.1271	1.255	12072	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:2:1:	3:3:4:	4:	C[6a]-3:C-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCH)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	O(SC[6a]CN)	S(C[6a]C[6a]2)(CCH)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	O(SC[6a]CN)	104.9065	0.228	4	104.9065	0.052	4	106.8850	4.717	8	107.6022	2.542	38	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:2:1:	3:3:4:	4:	C[6a]-3:C-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	O(SC[6a]CN)	S(C[6a]C[6a]2)(CCH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	O(SC[6a]CN)	108.2925	0.237	2	108.2925	0.056	2	106.8850	4.717	8	107.6022	2.542	38	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:2:1:	3:3:4:	4:	C[6a]-3:C-3:N-2:O-1:	C[6a]-3:C[6a]-3: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)	O(SC[6a]CN)	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>}	O(SC[6a]CN)	109.4345	0.435	2	109.4345	0.189	2	106.8850	4.717	8	107.6022	2.542	38	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:2:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)2(NC)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]NO)	O(SC[6a]2N)	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>}	O(SC[6a]2N)	107.4963	1.719	14	107.4963	2.954	14	107.4963	2.954	14	107.6022	2.542	38	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:2:1:	3:3:4:	4:	C[6a]-3:N-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NC[3x6]H)(NS)(O)	C[6a](C[6a]C[6a]H)2(SNNO)	O(SC[6a]NN)	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>}	O(SC[6a]NN)	108.5390	0.243	2	108.5390	0.059	2	108.5417	0.030	3	107.6022	2.542	38	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:2:1:	3:3:4:	4:	C[6a]-3:N-3:N-2:O-1:	C[6a]-3:C[6a]-3: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)	O(SC[6a]NN)	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>}	O(SC[6a]NN)	108.5470	0.000	1	108.5470	0.000	1	108.5417	0.030	3	107.6022	2.542	38	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:2:1:	3:3:4:	4:	C[6a]-3:N-3:O-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NFeC)(OCo)(O)	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NFeC)(OCo)(O)	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	107.5385	0.936	2	107.5385	0.875	2	107.6721	1.213	9	107.6022	2.542	38	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:2:1:	3:3:4:	4:	C[6a]-3:N-3:O-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NFeC)(OFe)(O)	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NFeC)(OFe)(O)	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	107.7198	1.143	5	107.7198	1.307	5	107.6721	1.213	9	107.6022	2.542	38	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:2:1:	3:3:4:	4:	C[6a]-3:N-3:O-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NFeC)(OMn)(O)	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NFeC)(OMn)(O)	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	107.6865	1.886	2	107.6865	3.556	2	107.6721	1.213	9	107.6022	2.542	38	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:2:1:	3:3:4:	4:	C[6a]-3:N[3]-3:N-2:O-1:	C[6a]-3:C[6a]-3: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)	O(SC[6a]N[3]N)	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>}	O(SC[6a]N[3]N)	107.7865	0.136	2	107.7865	0.019	2	107.7865	0.019	2	107.6022	2.542	38	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:2:1:	3:3:4:	4:	C[6a]-3:N[3]-3:O-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	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)	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)	109.2430	0.000	1	109.2430	0.000	1	109.2430	0.000	1	107.6022	2.542	38	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:2:1:	3:3:4:	4:	C[6a]-3:N[6]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(NC)(O)	C[6a](C[6a]C[6a]H)2(SN[6]NO)	O(SC[6a]N[6]N)	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>}	O(SC[6a]N[6]N)	109.3650	0.000	1	109.3650	0.000	1	109.3650	0.000	1	107.6022	2.542	38	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	2:2:4:	4:	C[6a]-3:C-4:O-1:O-1:	N[6a]-2:N[6a]-2:S-4:	S-4:	S(C[6a]N[6a]2)(CH3)(O)2	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SCOO)	O(SC[6a]CO)	S(C[6a]N[6a]2)(CH3)(O)2	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SCOO){1|C<3>,1|N<3>,1|O<2>}	O(SC[6a]CO)	107.2347	0.760	4	107.2955	0.460	6	107.3433	0.865	14	107.3433	0.865	14	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	2:2:4:	4:	C[6a]-3:C-4:O-1:O-1:	N[6a]-2:N[6a]-2:S-4:	S-4:	S(C[6a]N[6a]2)(CH3)(O)2	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SCOO)	O(SC[6a]CO)	S(C[6a]N[6a]2)(CH3)(O)2	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SCOO){1|Cl<1>,1|C<3>,1|N<3>}	O(SC[6a]CO)	107.4170	0.725	2	107.2955	0.460	6	107.3433	0.865	14	107.3433	0.865	14	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	2:2:4:	4:	C[6a]-3:C-4:O-1:O-1:	N[6a]-2:N[6a]-2:S-4:	S-4:	S(C[6a]N[6a]2)(CH3)(O)2	C[6a](N[6a]C[6a])2(SCOO)	O(SC[6a]CO)	S(C[6a]N[6a]2)(CH3)(O)2	C[6a](N[6a]C[6a])2(SCOO){1|C<3>,2|C<2>}	O(SC[6a]CO)	107.4280	2.468	2	107.3791	1.274	8	107.3433	0.865	14	107.3433	0.865	14	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	2:2:4:	4:	C[6a]-3:C-4:O-1:O-1:	N[6a]-2:N[6a]-2:S-4:	S-4:	S(C[6a]N[6a]2)(CH3)(O)2	C[6a](N[6a]C[6a])2(SCOO)	O(SC[6a]CO)	S(C[6a]N[6a]2)(CH3)(O)2	C[6a](N[6a]C[6a])2(SCOO){1|C<3>,2|O<2>}	O(SC[6a]CO)	107.4677	0.434	4	107.3791	1.274	8	107.3433	0.865	14	107.3433	0.865	14	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	2:2:4:	4:	C[6a]-3:C-4:O-1:O-1:	N[6a]-2:N[6a]-2:S-4:	S-4:	S(C[6a]N[6a]2)(CH3)(O)2	C[6a](N[6a]C[6a])2(SCOO)	O(SC[6a]CO)	S(C[6a]N[6a]2)(CH3)(O)2	C[6a](N[6a]C[6a])2(SCOO){1|H<1>,2|C<3>}	O(SC[6a]CO)	107.1530	1.457	2	107.3791	1.274	8	107.3433	0.865	14	107.3433	0.865	14	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:2:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(CCCH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]N[6a])(CCCH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.4460	0.158	2	108.4460	0.025	2	107.8055	1.764	30	107.8602	1.752	32	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:2:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(CCHH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]N[6a])(CCHH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	107.8037	0.676	4	107.8037	0.457	4	107.8055	1.764	30	107.8602	1.752	32	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:2:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(CC[6a]FH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]N[6a])(CC[6a]FH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	109.0485	1.471	2	109.0485	2.165	2	107.8055	1.764	30	107.8602	1.752	32	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:2:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.4715	0.317	2	107.2863	1.682	18	107.8055	1.764	30	107.8602	1.752	32	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:2:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO){1|H<1>,1|N<2>,1|S<4>}	O(SC[6a]CO)	107.1382	1.300	16	107.2863	1.682	18	107.8055	1.764	30	107.8602	1.752	32	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:2:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(CCl2H)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]N[6a])(CCl2H)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	109.2020	0.901	4	109.2020	0.812	4	107.8055	1.764	30	107.8602	1.752	32	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:2:4:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[6a]C[6a]N[6a])(C[5]C[5]N[5]H)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]N[6a])(C[5]C[5]N[5]H)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.6800	1.319	2	108.6800	1.741	2	108.6800	1.741	2	107.8602	1.752	32	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	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)	O(SC[6a]CN)	S(C[6a]C[6a]2)(CCFF)(N)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	O(SC[6a]CN)	109.2870	0.000	1	109.2870	0.000	1	109.2870	0.000	1	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[5a,6a]C[6a])(CH3)(O)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[5a,6a]C[6a])(CH3)(O)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SCOO){1|C<4>,1|F<1>,3|C<3>}	O(SC[6a]CO)	107.8295	0.384	2	108.0598	0.156	4	108.0598	0.156	4	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[5a,6a]C[6a])(CH3)(O)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[5a,6a]C[6a])(CH3)(O)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SCOO){1|Cl<1>,1|H<1>,3|C<3>}	O(SC[6a]CO)	108.2900	0.330	2	108.0598	0.156	4	108.0598	0.156	4	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)(O)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)(O)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SCOO){1|H<1>,1|O<1>,3|C<3>}	O(SC[6a]CO)	108.2130	2.604	2	108.2130	6.779	2	109.0408	8.735	4	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(CF3)(O)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6,6a]C[6a])(CF3)(O)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SCOO){1|H<1>,1|O<1>,3|C<3>}	O(SC[6a]CO)	109.8685	4.085	2	109.8685	16.687	2	109.0408	8.735	4	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SCOO){1|H<1>,4|C<3>}	O(SC[6a]CO)	108.0740	1.274	2	108.0740	1.624	2	108.7305	2.596	8	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]O)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]O)(SCOO){1|H<1>,4|C<3>}	O(SC[6a]CO)	110.1260	3.116	2	110.1260	9.706	2	108.7305	2.596	8	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a,6a]C[6a])(CH3)(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>}	O(SC[6a]CO)	108.1410	0.822	2	108.3610	0.514	4	108.7305	2.596	8	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCOO){2|H<1>,3|C<3>}	O(SC[6a]CO)	108.5810	0.820	2	108.3610	0.514	4	108.7305	2.596	8	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CBr2H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CBr2H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	109.1960	0.508	2	109.1960	0.258	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CBrCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CBrCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.1835	0.456	2	108.1835	0.208	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CBrCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CBrCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	109.0353	0.194	6	109.0353	0.038	6	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.2738	0.839	16	108.2738	0.703	16	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC3)(O)2	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC3)(O)2	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	107.5995	0.534	4	107.5995	0.285	4	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCCF)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCF)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	109.1615	0.647	2	109.1615	0.419	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C[6a](C[6a]C[6a]C)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C[6a](C[6a]C[6a]C)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	109.1628	1.034	4	109.1628	1.068	4	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.2975	0.893	2	108.2975	0.798	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.1463	0.766	77	108.1463	0.586	77	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCCN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	109.1157	0.522	4	109.1157	0.273	4	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCCP)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCP)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	107.8335	0.177	2	107.8335	0.032	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCFF)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCFF)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	109.4010	0.690	6	109.4010	0.476	6	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCFH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCFH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.2415	0.726	2	108.2415	0.527	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCFS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCFS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	109.0226	0.922	12	109.0226	0.849	12	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SCOO){1|C<3>,1|H<1>,1|S<2>}	O(SC[6a]CO)	107.6690	0.352	2	107.6690	0.124	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO){1|H<1>,2|C<3>}	O(SC[6a]CO)	108.2733	0.577	4	108.2733	0.333	4	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	107.4750	1.438	2	107.4750	2.069	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.5435	1.334	2	108.5435	1.780	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SCOO){2|C<3>}	O(SC[6a]CO)	108.0550	0.382	2	108.0550	0.146	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,1|H<1>,1|N<3>}	O(SC[6a]CO)	108.6915	1.183	2	108.2656	0.796	208	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.2615	0.892	206	108.2656	0.796	208	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCHN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	107.7805	0.542	2	107.7805	0.294	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCHS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.5567	0.822	42	108.5567	0.676	42	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[3]FF)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[3]FF)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	110.0880	0.730	2	110.0880	0.533	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[3]HH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[3]HH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.0730	0.671	10	108.0730	0.450	10	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[5,5]HH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5,5]HH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	107.2090	0.013	2	107.2090	0.000	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[5,6]HH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5,6]HH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	109.1170	0.268	4	109.1170	0.072	4	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[5]CH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]CH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.4267	0.527	6	108.4267	0.277	6	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[5]CS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]CS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	107.7548	0.886	16	107.7548	0.785	16	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[5]FF)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]FF)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	109.1005	0.807	2	109.1005	0.651	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[5]FN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]FN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	109.6630	1.348	2	109.6630	1.816	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.3098	0.667	52	108.3098	0.444	52	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[5]HN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.5485	0.712	2	108.5485	0.507	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.4697	0.727	12	108.4697	0.528	12	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.7157	0.584	32	108.7157	0.341	32	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6,6]HH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6,6]HH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	107.5390	1.056	2	107.5390	1.116	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6]BrH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]BrH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.5860	0.402	2	108.5860	0.161	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.2769	0.748	8	108.2769	0.560	8	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6]ClH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]ClH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.1688	1.274	4	108.1688	1.624	4	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.1478	0.658	24	108.1478	0.432	24	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]2C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]2C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.0962	0.894	4	108.0962	0.799	4	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]2H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]2H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.2518	0.487	4	108.2518	0.237	4	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]CC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]CC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	109.5718	0.246	4	109.5718	0.061	4	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO){1|H<1>,2|C<3>}	O(SC[6a]CO)	107.9590	0.898	2	107.9590	0.806	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	107.8965	1.647	2	107.8965	2.712	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.0864	0.497	28	108.0864	0.247	28	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]CN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]CN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	107.8060	0.730	4	107.8060	0.533	4	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]FS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]FS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	109.3640	1.546	8	109.3640	2.391	8	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.8405	2.278	2	108.8405	5.187	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.4357	0.572	12	108.6034	0.481	20	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|Ir<6>,1|C<3>,1|F<1>}	O(SC[6a]CO)	108.8551	0.819	8	108.6034	0.481	20	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]HN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]HN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	109.4255	0.702	2	109.4255	0.493	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]HS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]HS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.4555	0.141	2	108.4555	0.020	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCl2C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCl2C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	109.0840	0.592	6	109.0840	0.350	6	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCl2H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCl2H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	109.7945	0.285	4	109.7945	0.081	4	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CClHP)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CClHP)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.8537	0.649	4	108.8537	0.422	4	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CF3)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CF3)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	111.5035	1.961	2	111.5035	3.845	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CF3)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CF3)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO){1|C<3>,1|C<4>,1|N<3>}	O(SC[6a]CO)	110.0515	2.695	2	110.0515	7.262	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CF3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CF3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,1|H<1>,1|I<2>}	O(SC[6a]CO)	110.4825	0.654	2	110.4825	0.428	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SCOO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]CO)	107.9985	0.090	2	107.9985	0.008	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SCOO){1|C<3>,1|H<1>,1|S<2>}	O(SC[6a]CO)	108.7135	0.285	2	108.8130	0.199	6	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SCOO){1|H<1>,2|C<3>}	O(SC[6a]CO)	108.8628	0.543	4	108.8130	0.199	6	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SCOO){6|C<3>}	O(SC[6a]CO)	109.2197	0.676	6	109.2197	0.457	6	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SCOO){2|C<3>}	O(SC[6a]CO)	107.6080	1.282	4	107.6080	1.644	4	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]CO)	108.4315	1.743	4	108.3126	1.593	10	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.2333	1.013	6	108.3126	1.593	10	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SCOO){1|Ir<6>,1|H<1>,1|N<3>,2|C<3>}	O(SC[6a]CO)	108.1650	0.543	2	108.1650	0.295	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]F)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]F)2(SCOO){1|H<1>,2|C<3>}	O(SC[6a]CO)	108.6778	0.998	4	108.6778	0.996	4	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCOO){1|C<3>,1|H<1>,1|N<3>}	O(SC[6a]CO)	107.4570	1.373	4	107.5857	1.758	6	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	107.8430	1.713	2	107.5857	1.758	6	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]CO)	108.5602	1.399	6	108.5602	1.958	6	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.2215	1.988	2	108.2215	3.951	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<2>,1|C<3>,1|H<1>}	O(SC[6a]CO)	107.8759	0.765	18	108.1426	0.357	195	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]CO)	108.3170	0.558	6	108.1426	0.357	195	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,1|H<1>,1|N<3>}	O(SC[6a]CO)	107.8208	0.507	22	108.1426	0.357	195	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,1|H<1>,1|S<4>}	O(SC[6a]CO)	107.5280	0.506	2	108.1426	0.357	195	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.2404	0.557	135	108.1426	0.357	195	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|Cl<1>,1|C<3>,1|H<1>}	O(SC[6a]CO)	108.1060	0.281	4	108.1426	0.357	195	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|Ir<6>,1|C<3>,1|H<1>}	O(SC[6a]CO)	107.7820	0.999	4	108.1426	0.357	195	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|N<2>,2|C<3>}	O(SC[6a]CO)	108.5995	0.416	2	108.1426	0.357	195	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|N<2>,2|N<3>}	O(SC[6a]CO)	107.9080	0.525	2	108.1426	0.357	195	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CHHN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CHHN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.7873	0.695	18	108.7873	0.484	18	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CHHP)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CHHP)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.2295	0.036	2	108.2295	0.001	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CHHS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CHHS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.7346	0.742	16	108.7346	0.551	16	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CHII)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CHII)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.4788	0.510	6	108.4788	0.261	6	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CIIS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CIIS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.4675	0.704	4	108.4675	0.496	4	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CN[5]CH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CN[5]CH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.1200	0.017	2	108.1200	0.000	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CPdCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CPdCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.5037	0.688	6	108.5037	0.473	6	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CPdHH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CPdHH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	106.6157	0.544	4	106.6157	0.296	4	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CRhCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CRhCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	106.3460	0.735	4	106.3460	0.541	4	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CRuHP)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CRuHP)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	107.0225	0.279	4	107.0225	0.078	4	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CSnHH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CSnHH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	107.9140	0.344	2	107.9140	0.118	2	108.3337	0.753	1000	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C[3]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[6a](C[6a]C[6a]H)2(SC[3]OO)	O(SC[6a]C[3]O)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	O(SC[6a]C[3]O)	108.6426	0.863	16	108.6426	0.744	16	108.4679	0.625	42	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C[3]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[6a](C[6a]C[6a]H)2(SC[3]OO)	O(SC[6a]C[3]O)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	O(SC[6a]C[3]O)	108.3604	0.739	26	108.3604	0.546	26	108.4679	0.625	42	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C[4]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[4]C[4]2C)(O)2	C[6a](C[6a]C[6a]H)2(SC[4]OO)	O(SC[6a]C[4]O)	S(C[6a]C[6a]2)(C[4]C[4]2C)(O)2	C[6a](C[6a]C[6a]H)2(SC[4]OO){1|C<3>,2|H<1>}	O(SC[6a]C[4]O)	108.3105	0.279	2	108.3105	0.078	2	108.2309	0.562	8	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C[4]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	C[6a](C[6a]C[6a]H)2(SC[4]OO)	O(SC[6a]C[4]O)	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	C[6a](C[6a]C[6a]H)2(SC[4]OO){1|C<3>,2|F<1>}	O(SC[6a]C[4]O)	108.4210	1.444	2	108.2043	0.768	6	108.2309	0.562	8	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C[4]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	C[6a](C[6a]C[6a]H)2(SC[4]OO)	O(SC[6a]C[4]O)	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	C[6a](C[6a]C[6a]H)2(SC[4]OO){1|C<3>,2|H<1>}	O(SC[6a]C[4]O)	108.0960	0.733	4	108.2043	0.768	6	108.2309	0.562	8	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.7527	0.650	10	108.7527	0.423	10	108.2782	0.744	159	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2F)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2F)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.4230	1.293	2	108.4230	1.671	2	108.2782	0.744	159	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[6a](C[6a]C[6a]C)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[6a](C[6a]C[6a]C)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	109.5785	1.619	2	109.5785	2.620	2	108.2782	0.744	159	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|F<1>}	O(SC[6a]C[5]O)	107.8352	0.632	26	108.3793	0.469	102	108.2782	0.744	159	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.5655	0.600	76	108.3793	0.469	102	108.2782	0.744	159	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	107.8609	1.068	43	107.8609	1.141	43	108.2782	0.744	159	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	107.6360	0.978	22	107.6360	0.957	22	108.0019	0.786	167	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6]OO){1|H<1>,2|C<3>}	O(SC[6a]C[6]O)	107.9215	0.049	2	107.9215	0.002	2	108.0019	0.786	167	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	108.0933	0.824	120	108.0933	0.679	120	108.0019	0.786	167	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2S)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2S)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	107.8823	1.070	23	107.8823	1.146	23	108.0019	0.786	167	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:N-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NCHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	108.0535	0.909	6	108.0535	0.826	6	108.9407	1.662	26	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:N-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NMnCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NMnCC)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,1|C<4>,1|S<4>}	O(SC[6a]NO)	109.4762	1.595	4	109.4762	2.544	4	108.9407	1.662	26	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:N-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NNiCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NNiCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	108.7595	0.606	2	108.7595	0.367	2	108.9407	1.662	26	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:N-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NReCC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NReCC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	110.6745	0.649	4	110.6745	0.421	4	108.9407	1.662	26	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:N-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NReCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NReCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	109.2528	0.652	6	109.2528	0.426	6	108.9407	1.662	26	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:N-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NRh2C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NRh2C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	107.8250	0.614	2	107.8250	0.377	2	108.9407	1.662	26	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:N-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(NRu3)(O)2	C[6a](C[6a]C[6a]H)2(SNOO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NRu3)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6a]NO)	107.4240	0.139	2	107.4240	0.019	2	108.9407	1.662	26	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:N[5]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2H)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2H)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.3187	0.795	6	108.3187	0.631	6	108.3187	0.631	6	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:N[6]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2H)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2H)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.4385	0.920	2	108.4385	0.846	2	108.4385	0.846	2	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:1:	3:3:4:	4:	C[6a]-3:S-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(SC[6a]OO)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SOOS)	O(SC[6a]OS)	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>}	O(SC[6a]OS)	111.7924	10.561	4	111.7924	111.534	4	111.7924	111.534	4	108.3171	1.074	1431	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:2:1:	3:3:4:	4:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCFF)(NH)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	O(SC[6a]CN)	S(C[6a]C[6a]2)(CCFF)(NH)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	O(SC[6a]CN)	109.1190	0.000	1	109.1190	0.000	1	108.2473	2.794	18	108.2473	2.794	18	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:2:1:	3:3:4:	4:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	O(SC[6a]CN)	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	O(SC[6a]CN)	108.8343	0.330	3	108.8343	0.109	3	108.2473	2.794	18	108.2473	2.794	18	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:2:1:	3:3:4:	4:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[5]CH)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	O(SC[6a]CN)	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>}	O(SC[6a]CN)	105.0010	0.000	1	105.0010	0.000	1	108.2473	2.794	18	108.2473	2.794	18	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:2:1:	3:3:4:	4:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	O(SC[6a]CN)	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>}	O(SC[6a]CN)	106.6645	2.532	2	106.6645	6.412	2	108.2473	2.794	18	108.2473	2.794	18	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:2:1:	3:3:4:	4:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]HH)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	O(SC[6a]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>}	O(SC[6a]CN)	108.8850	0.000	4	108.8850	0.000	4	108.2473	2.794	18	108.2473	2.794	18	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:2:1:	3:3:4:	4:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CFFH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	O(SC[6a]CN)	S(C[6a]C[6a]2)(CFFH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	O(SC[6a]CN)	111.3140	0.000	1	111.3140	0.000	1	108.2473	2.794	18	108.2473	2.794	18	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:2:1:	3:3:4:	4:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(NC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SCNO)	O(SC[6a]CN)	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>}	O(SC[6a]CN)	107.4490	0.000	1	107.4490	0.000	1	108.2473	2.794	18	108.2473	2.794	18	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:2:1:	3:3:4:	4:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(NC)(O)	C[6a](C[6a]C[6a]C)2(SCNO)	O(SC[6a]CN)	S(C[6a]C[6a]2)(CH3)(NC)(O)	C[6a](C[6a]C[6a]C)2(SCNO){1|C<3>,2|H<1>}	O(SC[6a]CN)	105.3900	0.000	1	105.3900	0.000	1	108.2473	2.794	18	108.2473	2.794	18	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:2:1:	3:3:4:	4:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	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)	O(SC[6a]CN)	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>}	O(SC[6a]CN)	109.5005	0.192	2	109.5005	0.037	2	108.2473	2.794	18	108.2473	2.794	18	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:2:1:	3:3:4:	4:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	O(SC[6a]CN)	S(C[6a]C[6a]2)(CH3)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	O(SC[6a]CN)	108.2800	0.000	1	108.2800	0.000	1	108.2473	2.794	18	108.2473	2.794	18	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:2:1:	3:3:4:	4:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO)	O(SC[6a]CN)	S(C[6a]C[6a]2)(CH3)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	O(SC[6a]CN)	107.5260	0.000	1	107.5260	0.000	1	108.2473	2.794	18	108.2473	2.794	18	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:2:4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]N[6a])(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5]OO)	O(SC[6a]C[5]O)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]N[6a])(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	107.5275	0.460	2	107.5275	0.212	2	107.5275	0.212	2	107.5275	0.212	2	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.7602	0.589	12	108.7602	0.347	12	108.7583	0.289	16	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(CC[6a]C[6]C)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	O(SC[6a]CO)	S(CC[6a]C[6]C)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6a]CO)	108.7527	0.412	4	108.7527	0.170	4	108.7583	0.289	16	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[3,3]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3,3]OO)	O(SC[3,3]C[6a]O)	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3,3]OO){1|C<3>,2|H<1>}	O(SC[3,3]C[6a]O)	108.0952	0.391	20	108.0952	0.153	20	108.0952	0.153	20	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[3,4]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[3,4]C[3,4]C[3]C[4])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3,4]OO)	O(SC[3,4]C[6a]O)	S(C[3,4]C[3,4]C[3]C[4])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3,4]OO){1|C<3>,2|F<1>}	O(SC[3,4]C[6a]O)	107.0350	0.279	4	107.0350	0.078	4	107.0350	0.078	4	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)2(SC[3,5]OO)	O(SC[3,5]C[6a]O)	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)2(SC[3,5]OO){1|C<3>,2|H<1>}	O(SC[3,5]C[6a]O)	109.2120	0.695	4	109.2120	0.482	4	108.8287	1.032	30	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3,5]OO)	O(SC[3,5]C[6a]O)	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3,5]OO){1|C<3>,2|H<1>}	O(SC[3,5]C[6a]O)	107.7040	0.634	4	107.7040	0.402	4	108.8287	1.032	30	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)2(SC[3,5]OO)	O(SC[3,5]C[6a]O)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)2(SC[3,5]OO){1|C<3>,2|H<1>}	O(SC[3,5]C[6a]O)	109.4895	1.031	12	109.4895	1.063	12	108.8287	1.032	30	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3,5]OO)	O(SC[3,5]C[6a]O)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3,5]OO){1|C<3>,2|H<1>}	O(SC[3,5]C[6a]O)	108.3322	0.497	10	108.3322	0.247	10	108.8287	1.032	30	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[3,6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[3,6]C[3,6,6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3,6]OO)	O(SC[3,6]C[6a]O)	S(C[3,6]C[3,6,6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3,6]OO){1|C<3>,2|H<1>}	O(SC[3,6]C[6a]O)	107.9970	0.526	2	107.9970	0.277	2	108.2362	0.456	4	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[3,6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3,6]OO)	O(SC[3,6]C[6a]O)	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3,6]OO){1|C<3>,2|H<1>}	O(SC[3,6]C[6a]O)	108.4755	0.928	2	108.4755	0.862	2	108.2362	0.456	4	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[3]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3]OO)	O(SC[6a]C[3]O)	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	O(SC[6a]C[3]O)	108.8635	0.384	2	108.8635	0.147	2	108.9719	0.582	14	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[3]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3]OO)	O(SC[6a]C[3]O)	S(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	O(SC[6a]C[3]O)	108.1695	1.148	2	108.1695	1.317	2	108.9719	0.582	14	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[3]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3]OO)	O(SC[6a]C[3]O)	S(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	O(SC[6a]C[3]O)	108.7037	0.275	4	108.7037	0.075	4	108.9719	0.582	14	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[3]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[3]C[3]N[3]S)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3]OO)	O(SC[6a]C[3]O)	S(C[3]C[3]N[3]S)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	O(SC[6a]C[3]O)	109.6655	0.815	4	109.6655	0.665	4	108.9719	0.582	14	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[3]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3]OO)	O(SC[6a]C[3]O)	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	O(SC[6a]C[3]O)	109.0320	0.588	2	109.0320	0.346	2	108.9719	0.582	14	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[3x3]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3x3]OO)	O(SC[3x3]C[6a]O)	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[3x3]OO){1|C<3>,2|H<1>}	O(SC[3x3]C[6a]O)	108.1890	0.255	2	108.1890	0.065	2	108.1890	0.065	2	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[4,5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[4,5]C[4,5]C[4]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[4,5]OO)	O(SC[4,5]C[6a]O)	S(C[4,5]C[4,5]C[4]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[4,5]OO){1|C<3>,2|H<1>}	O(SC[4,5]C[6a]O)	107.1755	1.208	4	107.1755	1.458	4	107.9280	1.422	8	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[4,5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[4,5]C[4,5]C[4]O[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[4,5]OO)	O(SC[4,5]C[6a]O)	S(C[4,5]C[4,5]C[4]O[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[4,5]OO){1|C<3>,2|H<1>}	O(SC[4,5]C[6a]O)	108.6805	0.591	4	108.6805	0.349	4	107.9280	1.422	8	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[4,6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[4,6]C[4,6,6]2Cl)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[4,6]OO)	O(SC[4,6]C[6a]O)	S(C[4,6]C[4,6,6]2Cl)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[4,6]OO){1|C<3>,2|H<1>}	O(SC[4,6]C[6a]O)	108.2665	0.398	2	108.2665	0.158	2	108.2665	0.158	2	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[4]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[4]C[4,5]C[4]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[4]OO)	O(SC[6a]C[4]O)	S(C[4]C[4,5]C[4]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[4]OO){1|C<3>,2|H<1>}	O(SC[6a]C[4]O)	108.9595	0.013	2	108.9595	0.000	2	108.8042	1.546	8	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[4]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[4]C[4,6]C[4]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[4]OO)	O(SC[6a]C[4]O)	S(C[4]C[4,6]C[4]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[4]OO){1|C<3>,2|H<1>}	O(SC[6a]C[4]O)	107.9578	0.743	4	107.9578	0.552	4	108.8042	1.546	8	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[4]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[4]C[4]S[4]F)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[4]OO)	O(SC[6a]C[4]O)	S(C[4]C[4]S[4]F)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[4]OO){1|C<3>,2|H<1>}	O(SC[6a]C[4]O)	110.3420	1.233	2	110.3420	1.521	2	108.8042	1.546	8	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[5,5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5,5]OO)	O(SC[5,5]C[6a]O)	S(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5,5]OO){1|C<3>,2|H<1>}	O(SC[5,5]C[6a]O)	108.6835	1.098	2	108.6835	1.206	2	108.6835	1.206	2	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5,6]OO){1|C<3>,2|H<1>}	O(SC[5,6]C[6a]O)	108.2690	0.816	2	108.2690	0.666	2	107.8984	0.770	22	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5,6]OO){1|C<3>,2|H<1>}	O(SC[5,6]C[6a]O)	108.1490	1.737	2	108.1490	3.016	2	107.8984	0.770	22	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5,6]OO){1|C<3>,2|H<1>}	O(SC[5,6]C[6a]O)	108.3002	0.802	6	108.3002	0.643	6	107.8984	0.770	22	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5,6]OO){1|C<3>,2|H<1>}	O(SC[5,6]C[6a]O)	107.3329	0.789	8	107.3329	0.623	8	107.8984	0.770	22	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5,6]C[6,6a]C[5,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	O(SC[5,6]C[6a]O)	S(C[5,6]C[6,6a]C[5,6]C[5])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5,6]OO){1|C<3>,2|H<1>}	O(SC[5,6]C[6a]O)	108.1162	0.513	4	108.1162	0.263	4	107.8984	0.770	22	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.8477	0.267	6	108.8477	0.071	6	108.6237	0.382	50	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5]C[5,5a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[5]C[5,5a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.0155	0.542	2	108.0155	0.294	2	108.6237	0.382	50	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.3800	0.795	10	108.3800	0.631	10	108.6237	0.382	50	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5]C[5,6a]2C)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[5]C[5,6a]2C)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	109.4895	0.750	2	109.4895	0.563	2	108.6237	0.382	50	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5]C[5,6a]2C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[5]C[5,6a]2C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.2315	0.882	2	108.2315	0.778	2	108.6237	0.382	50	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5]C[5,6a]2H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[5]C[5,6a]2H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.8050	0.368	2	108.8050	0.135	2	108.6237	0.382	50	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	109.2380	0.058	2	109.2380	0.003	2	108.6237	0.382	50	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5]C[5]2Fe)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[5]C[5]2Fe)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.3865	0.250	4	108.3865	0.063	4	108.6237	0.382	50	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.6461	0.561	8	108.6461	0.315	8	108.6237	0.382	50	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	109.0950	0.288	2	109.0950	0.083	2	108.6237	0.382	50	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	O(SC[6a]C[5]O)	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.5834	0.621	10	108.5834	0.385	10	108.6237	0.382	50	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6,6]OO)	O(SC[6,6]C[6a]O)	S(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6,6]OO){1|C<3>,2|H<1>}	O(SC[6,6]C[6a]O)	108.4630	0.226	2	108.4630	0.051	2	107.8026	0.734	22	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6,6]OO)	O(SC[6,6]C[6a]O)	S(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6,6]OO){1|C<3>,2|H<1>}	O(SC[6,6]C[6a]O)	107.7885	0.588	8	107.7885	0.345	8	107.8026	0.734	22	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6,6]OO)	O(SC[6,6]C[6a]O)	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6,6]OO){1|C<3>,2|H<1>}	O(SC[6,6]C[6a]O)	107.7020	1.043	12	107.7020	1.087	12	107.8026	0.734	22	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6]C[3x6]C[6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6]C[3x6]C[6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	107.4901	1.267	8	107.4901	1.606	8	107.8859	0.841	64	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	108.4135	0.423	6	108.4135	0.179	6	107.8859	0.841	64	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6]C[5,6]C[6]S)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6]C[5,6]C[6]S)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	107.5863	0.804	4	107.5863	0.647	4	107.8859	0.841	64	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	108.0510	0.488	2	108.0510	0.238	2	107.8859	0.841	64	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6]C[6,6]C[6]Cl)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6]Cl)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	109.0580	0.996	2	109.0580	0.991	2	107.8859	0.841	64	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]C[6]O)	109.2600	0.775	2	108.1706	1.296	8	107.8859	0.841	64	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	107.8075	1.030	6	108.1706	1.296	8	107.8859	0.841	64	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6]C[6,6]C[6]S)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6]S)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	106.7690	1.756	4	106.7690	3.085	4	107.8859	0.841	64	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	108.0451	0.498	10	108.0451	0.248	10	107.8859	0.841	64	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	107.8852	0.684	4	107.8852	0.467	4	107.8859	0.841	64	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	107.7610	0.341	10	107.7610	0.116	10	107.8859	0.841	64	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	O(SC[6a]C[6]O)	S(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	107.9482	0.709	6	107.9482	0.503	6	107.8859	0.841	64	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	3:3:4:	4:	N[3]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(N[3]C[3]O[3]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[3]OO)	O(SC[6a]N[3]O)	S(N[3]C[3]O[3]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	O(SC[6a]N[3]O)	110.4808	0.791	4	110.4808	0.626	4	110.4808	0.626	4	108.3123	0.910	272	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	4:3:3:	4:	C[5,5,6]-4:C[6a]-3:O-1:O-1:	S-4:C[6a]-3:C[6a]-3:	S-4:	S(C[5,5,6]C[5,6]2O[5,5])(C[6a]C[6a]2)(O)2	C[6a](SC[5,5,6]OO)(C[6a]C[6a]H)2	O(SC[5,5,6]C[6a]O)	S(C[5,5,6]C[5,6]2O[5,5])(C[6a]C[6a]2)(O)2	C[6a](SC[5,5,6]OO)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	O(SC[5,5,6]C[6a]O)	108.4130	0.123	2	108.4130	0.015	2	108.4130	0.015	2	107.6582	1.200	4	107.7534	1.946	20875	107.7534	1.946	20875
952	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:1:	4:3:3:	4:	C[5,6,6]-4:C[6a]-3:O-1:O-1:	S-4:C[6a]-3:C[6a]-3:	S-4:	S(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](SC[5,6,6]OO)(C[6a]C[6a]H)2	O(SC[5,6,6]C[6a]O)	S(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](SC[5,6,6]OO)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	O(SC[5,6,6]C[6a]O)	106.9035	1.143	2	106.9035	1.307	2	106.9035	1.307	2	107.6582	1.200	4	107.7534	1.946	20875	107.7534	1.946	20875