643	643	952	0:SP2_SP2_SP3	C[6a]	C[6,6a]	S	3:3:4:	3:2:3:	3:3:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6,6a]-3:O[6]-2:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SNOO)	C[6,6a](C[6,6a]C[6a]S[6])(O[6]Ga[5,5,6,6])(C[6a]C[6a]S)	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>}	C[6,6a](C[6,6a]C[6a]S[6])(O[6]Ga[5,5,6,6])(C[6a]C[6a]S){1|C<3>,1|O<2>,2|H<1>,2|O<1>,4|N<3>}	S(C[6a]C[6,6a]C[6a])(NCH)(O)2	119.8280	1.243	2	119.8280	1.545	2	119.8280	1.545	2	119.8280	1.545	2	123.1058	5.361	25	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]S)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]S){1|O<1>,2|H<1>,3|C<3>}	S(C[6a]C[6,6a]C[6a])(O)3	123.9187	1.351	6	123.9187	1.824	6	123.9187	1.824	6	123.2039	5.054	17	123.1058	5.361	25	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]S)(C[6]C[6]N)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]S)(C[6]C[6]N){1|O<1>,2|C<3>,3|H<1>}	S(C[6a]C[6,6a]C[6a])(O)3	126.0030	0.804	4	126.0030	0.646	4	122.8140	6.700	11	123.2039	5.054	17	123.1058	5.361	25	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(C[6]C[6]H)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(C[6]C[6]H){1|O<2>,2|C<3>,3|H<1>}	S(C[6a]C[6,6a]C[6a])(O)3	120.6850	0.000	1	120.9917	0.189	7	122.8140	6.700	11	123.2039	5.054	17	123.1058	5.361	25	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(C[6]C[6]H)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(C[6]C[6]H){1|O<2>,2|C<3>,3|H<1>}	S(C[6a]C[6,6a]C[6a])(O)3	121.4910	0.000	1	120.9917	0.189	7	122.8140	6.700	11	123.2039	5.054	17	123.1058	5.361	25	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(C[6]C[6]H)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(C[6]C[6]H){1|Ag<3>,1|O<3>,2|C<3>,2|H<1>}	S(C[6a]C[6,6a]C[6a])(O)3	121.5610	0.000	1	120.9917	0.189	7	122.8140	6.700	11	123.2039	5.054	17	123.1058	5.361	25	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(C[6]C[6]H)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(C[6]C[6]H){1|Ba<11>,1|O<3>,2|C<3>,2|H<1>}	S(C[6a]C[6,6a]C[6a])(O)3	120.5970	0.000	1	120.9917	0.189	7	122.8140	6.700	11	123.2039	5.054	17	123.1058	5.361	25	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(C[6]C[6]H)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(C[6]C[6]H){1|Ni<6>,1|O<2>,2|C<3>,2|H<1>}	S(C[6a]C[6,6a]C[6a])(O)3	121.1310	0.000	1	120.9917	0.189	7	122.8140	6.700	11	123.2039	5.054	17	123.1058	5.361	25	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(C[6]C[6]H)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(C[6]C[6]H){1|Pt<4>,1|O<2>,2|C<3>,2|H<1>}	S(C[6a]C[6,6a]C[6a])(O)3	120.7385	0.402	2	120.9917	0.189	7	122.8140	6.700	11	123.2039	5.054	17	123.1058	5.361	25	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6,6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]S)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]S){1|O<1>,2|H<1>,3|C<3>}	S(C[6a]C[6,6a]C[6a])(ONi)(O)2	125.4540	0.000	1	125.4540	0.000	1	125.4540	0.000	1	122.7493	5.587	3	123.1058	5.361	25	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6,6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(C[6]C[6]H)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(C[6]C[6]H){1|Mg<6>,1|O<2>,2|C<3>,2|H<1>}	S(C[6a]C[6,6a]C[6a])(OMg)(O)2	121.0800	0.000	1	121.0800	0.000	1	121.3970	0.201	2	122.7493	5.587	3	123.1058	5.361	25	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6,6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(C[6]C[6]H)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(C[6]C[6]H){1|Ni<6>,1|O<2>,2|C<3>,2|H<1>}	S(C[6a]C[6,6a]C[6a])(ONi)(O)2	121.7140	0.000	1	121.7140	0.000	1	121.3970	0.201	2	122.7493	5.587	3	123.1058	5.361	25	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC[6a]OO)	C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]S)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]S){1|O<1>,2|H<1>,3|C<3>}	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O)2	124.1880	0.000	1	124.1880	0.000	1	124.1880	0.000	1	124.1880	0.000	1	123.1058	5.361	25	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SCOO)	C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]S)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]S){1|O<1>,2|H<1>,3|C<3>}	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)(O)2	125.5050	0.000	1	125.5050	0.000	1	125.5430	0.003	2	125.5430	0.003	2	123.1058	5.361	25	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SCOO)	C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]S)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]S){1|O<1>,2|H<1>,3|C<3>}	S(C[6a]C[6,6a]C[6a])(CF3)(O)2	125.5810	0.000	1	125.5810	0.000	1	125.5430	0.003	2	125.5430	0.003	2	123.1058	5.361	25	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:N[6a]-2:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC[6a]OO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]S){2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	122.9500	0.000	1	121.2015	6.115	2	121.7027	3.811	3	121.7027	3.811	3	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:N[6a]-2:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC[6a]OO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]S){2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	119.4530	0.000	1	121.2015	6.115	2	121.7027	3.811	3	121.7027	3.811	3	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:N[6a]-2:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC[6a]OO)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]S){1|H<1>,1|O<2>,2|C<3>}	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	122.7050	0.000	1	122.7050	0.000	1	121.7027	3.811	3	121.7027	3.811	3	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:2:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O[6a]-2:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(SO3)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(O[6a]C[6a])	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(O[6a]C[6a]){1|O<1>,2|O<2>,3|C<3>}	S(C[6a]C[6a,6a]C[6a])(O)3	120.7550	0.000	1	120.7550	0.000	1	120.7550	0.000	1	120.7550	0.000	1	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:2:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a])	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a]){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(NC)(O)2	119.9620	0.000	1	119.9620	0.000	1	119.9620	0.000	1	120.1833	0.125	3	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:2:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:S-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SOOS)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a])	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a]){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(SC)(O)2	120.5910	0.000	1	120.5910	0.000	1	120.5910	0.000	1	120.1833	0.125	3	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:2:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O[6a]-2:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(SO3)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(O[6a]C[6a])	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(O[6a]C[6a]){1|O<1>,2|O<2>,3|C<3>}	S(C[6a]C[6a,6a]C[6a])(OCa)(O)2	119.9970	0.000	1	119.9970	0.000	1	119.9970	0.000	1	120.1833	0.125	3	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a])	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a]){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	121.6770	0.000	1	121.6770	0.000	1	121.6770	0.000	1	120.9110	1.051	19	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a])	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a]){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	120.1733	0.309	3	120.1733	0.095	3	119.9212	0.236	5	120.9110	1.051	19	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a])	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a]){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(NHH)(O)2	119.1720	0.000	1	119.1720	0.000	1	119.9212	0.236	5	120.9110	1.051	19	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a])	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a]){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(NHN)(O)2	119.9140	0.000	1	119.9140	0.000	1	119.9212	0.236	5	120.9110	1.051	19	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[5]OO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a])	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a]){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	121.0670	0.964	2	121.0670	0.930	2	121.0670	0.930	2	120.9110	1.051	19	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[5a]OO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a])	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a]){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(O)2	120.5220	0.000	1	120.5220	0.000	1	120.5220	0.000	1	120.9110	1.051	19	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a])	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a]){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	120.4280	0.185	5	120.4280	0.034	5	121.3370	1.060	10	120.9110	1.051	19	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a])	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a]){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	122.2460	0.533	5	122.2460	0.284	5	121.3370	1.060	10	120.9110	1.051	19	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]C[6a]S){2|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(O)3	121.9577	0.781	36	121.9254	0.593	39	121.9254	0.593	39	121.2796	0.782	261	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]C[6a]S){2|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(O)3	121.5373	0.596	3	121.9254	0.593	39	121.9254	0.593	39	121.2796	0.782	261	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:Cl-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SClOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]F)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]F)(C[6a]C[6a]S){1|C<3>,1|N<2>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(Cl)(O)2	124.7680	0.000	1	124.7680	0.000	1	124.7680	0.000	1	121.2796	0.782	261	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]H)(SO3)	C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<2>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(O)3	120.4830	0.474	2	120.4830	0.224	2	121.1498	0.675	221	121.2796	0.782	261	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|O<2>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(O)3	121.2980	0.000	1	121.1229	0.242	208	121.1498	0.675	221	121.2796	0.782	261	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(O)3	122.8760	0.000	1	121.1229	0.242	208	121.1498	0.675	221	121.2796	0.782	261	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<2>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(O)3	121.8900	0.000	1	121.1229	0.242	208	121.1498	0.675	221	121.2796	0.782	261	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(O)3	121.3241	0.622	8	121.1229	0.242	208	121.1498	0.675	221	121.2796	0.782	261	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(O)3	121.5990	0.549	3	121.1229	0.242	208	121.1498	0.675	221	121.2796	0.782	261	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|S<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(O)3	121.0866	0.469	188	121.1229	0.242	208	121.1498	0.675	221	121.2796	0.782	261	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(O)3	121.3040	0.343	6	121.1229	0.242	208	121.1498	0.675	221	121.2796	0.782	261	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(C[6a]C[6a]S){1|O<2>,1|S<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(O)3	127.4910	0.438	2	127.4910	0.192	2	121.1498	0.675	221	121.2796	0.782	261	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|O<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(O)3	120.2813	0.631	3	120.8545	0.637	8	121.1498	0.675	221	121.2796	0.782	261	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|O<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(O)3	121.1984	0.722	5	120.8545	0.637	8	121.1498	0.675	221	121.2796	0.782	261	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(SO3)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(O)3	117.7650	0.000	1	117.7650	0.000	1	121.1498	0.675	221	121.2796	0.782	261	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(NC)(O)2	122.3640	0.000	1	122.3640	0.000	1	122.0317	0.118	3	121.5586	0.341	25	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(NC[4])(O)2	122.0530	0.000	1	122.0530	0.000	1	122.0317	0.118	3	121.5586	0.341	25	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(NC[5])(O)2	121.6780	0.000	1	121.6780	0.000	1	122.0317	0.118	3	121.5586	0.341	25	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(OC[6])(O)2	121.5165	0.006	2	121.5165	0.000	2	121.4940	0.342	22	121.5586	0.341	25	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	121.5496	0.667	13	121.5237	0.377	19	121.4940	0.342	22	121.5586	0.341	25	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	121.4677	0.533	6	121.5237	0.377	19	121.4940	0.342	22	121.5586	0.341	25	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|S<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(OCd)(O)2	120.8850	0.000	1	120.8850	0.000	1	121.4940	0.342	22	121.5586	0.341	25	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]C[6a]S){2|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	121.2100	0.000	1	121.3715	0.052	2	121.5730	0.148	3	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]C[6a]S){2|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	121.5330	0.000	1	121.3715	0.052	2	121.5730	0.148	3	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]C[6a]S){2|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	121.9760	0.000	1	121.9760	0.000	1	121.5730	0.148	3	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(SN[6]OO)	C[6a,6a](C[6,6a,6a]C[6,6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6,6a,6a]C[6,6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){2|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	121.9680	0.000	1	121.9680	0.000	1	121.9680	0.000	1	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCOO)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCOO){1|N<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(CCH)(O)2	121.7940	0.000	1	121.7940	0.000	1	121.7940	0.000	1	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(SC[6a]OO)	C[6a,6a](C[6a,6a]N[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]N[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){2|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	117.1400	0.000	1	117.1400	0.000	1	121.8130	4.864	22	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){2|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	118.0600	0.000	1	118.0600	0.000	1	121.8130	4.864	22	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC[6a]OO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	118.2680	0.000	1	118.2680	0.000	1	121.8130	4.864	22	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	123.6295	1.727	2	123.3070	1.804	3	121.8130	4.864	22	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	122.6620	0.000	1	123.3070	1.804	3	121.8130	4.864	22	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	121.6510	0.000	1	122.8575	0.901	6	121.8130	4.864	22	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	123.3115	0.786	4	122.8575	0.901	6	121.8130	4.864	22	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|O<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	122.2480	0.000	1	122.8575	0.901	6	121.8130	4.864	22	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|Br<1>,2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])2(O)2	123.4360	0.000	1	121.7694	3.497	7	121.8130	4.864	22	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])2(O)2	121.4917	1.884	6	121.7694	3.497	7	121.8130	4.864	22	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC[6a]OO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|O<2>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	122.3217	2.295	3	122.3217	5.266	3	121.8130	4.864	22	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]F)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]F)(C[6a]C[6a]S){1|C<3>,1|N<2>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	124.0110	0.000	1	124.0110	0.000	1	121.9088	0.909	33	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]F)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]F)(C[6a]C[6a]S){1|C<3>,1|N<2>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	124.6595	0.213	2	124.6595	0.045	2	121.9088	0.909	33	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	121.5540	0.137	2	121.7587	0.135	3	121.9088	0.909	33	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	122.1680	0.000	1	121.7587	0.135	3	121.9088	0.909	33	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	121.5086	0.547	11	121.5673	0.282	13	121.9088	0.909	33	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	121.8900	0.371	2	121.5673	0.282	13	121.9088	0.909	33	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(NCS)(O)2	121.0890	0.000	1	121.0890	0.000	1	121.9088	0.909	33	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|Cl<1>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O)2	121.6570	0.000	1	121.3455	0.194	2	121.9088	0.909	33	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O)2	121.0340	0.000	1	121.3455	0.194	2	121.9088	0.909	33	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	122.0473	0.409	8	121.8540	0.298	10	121.9088	0.909	33	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	121.0810	0.133	2	121.8540	0.298	10	121.9088	0.909	33	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(NHN)(O)2	121.6880	0.000	1	121.6880	0.000	1	121.9088	0.909	33	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5]OO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	121.8752	0.796	4	121.8752	0.634	4	121.8752	0.634	4	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5a]OO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O)2	123.5640	0.000	1	123.5640	0.000	1	123.2410	0.209	2	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5a]OO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)2	122.9180	0.000	1	122.9180	0.000	1	123.2410	0.209	2	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[6]OO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	122.7280	0.000	1	122.7280	0.000	1	122.7280	0.000	1	121.9114	2.097	67	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SCOO)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){3|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	121.7490	0.000	1	121.7490	0.000	1	121.2608	2.718	4	121.2608	2.718	4	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]O)(SCOO)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|O<2>,2|H<1>,3|C<3>}	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	118.8200	0.000	1	118.8200	0.000	1	121.2608	2.718	4	121.2608	2.718	4	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCOO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	122.3970	0.000	1	122.3970	0.000	1	121.2608	2.718	4	121.2608	2.718	4	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCOO)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	122.0770	0.000	1	122.0770	0.000	1	121.2608	2.718	4	121.2608	2.718	4	121.3832	1.090	383	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	2:3:4:	3:3:1:	3:3:1:1:	N[6a]-2:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]S)(H){2|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	119.1990	0.042	2	119.1990	0.002	2	119.1990	0.002	2	119.5528	1.793	5	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	2:3:4:	3:3:1:	3:3:1:1:	N[6a]-2:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]S)(H){2|C<3>}	S(C[6a]C[6a]N[6a])(NHH)(O)2	118.0120	0.000	1	118.0120	0.000	1	118.0120	0.000	1	119.5528	1.793	5	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	2:3:4:	3:3:1:	3:3:1:1:	S[6a]-2:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SC[5a]OO)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(H){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])(O)2	121.6820	0.000	1	121.6820	0.000	1	121.6820	0.000	1	119.5528	1.793	5	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	2:3:4:	3:3:1:	3:3:1:1:	S[6a]-2:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(H)	S(C[6a]C[6a]S[6a])(NCH)(O)2	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SNOO){1|O<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(H){2|C<3>}	S(C[6a]C[6a]S[6a])(NCH)(O)2	119.6720	0.000	1	119.6720	0.000	1	119.6720	0.000	1	119.5528	1.793	5	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:2:1:	3:3:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6]OO)	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(H)	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>}	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(O)2	119.3880	0.000	1	119.3880	0.000	1	119.3880	0.000	1	120.6840	1.620	3	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:2:1:	3:3:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a]OO)	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(H)	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>}	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])2(O)2	121.3320	0.849	2	121.3320	0.720	2	121.3320	0.720	2	120.6840	1.620	3	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:2:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(NC)(O)2	119.6870	0.000	1	119.6870	0.000	1	121.5180	6.705	2	120.1760	2.188	7	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:2:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|C<4>}	S(C[6a]C[6a]N[6a])(NI)(O)2	123.3490	0.000	1	123.3490	0.000	1	121.5180	6.705	2	120.1760	2.188	7	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:2:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SO3)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(OC[6a])(O)2	119.6392	0.588	5	119.6392	0.345	5	119.6392	0.345	5	120.1760	2.188	7	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[6a]-3:N[6a]-2:S-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(SC[6a]OO)	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]N[6a]S)(H)	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>}	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]N[6a]S)(H){1|H<1>,3|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	119.9560	0.000	1	119.9560	0.000	1	119.9560	0.000	1	120.2414	2.383	18	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(NCH)(O)2	119.7760	0.000	1	119.2650	7.983	5	119.9180	5.395	8	120.2414	2.383	18	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|C<4>}	S(C[6a]C[6a]N[6a])(NCH)(O)2	120.4600	0.000	1	119.2650	7.983	5	119.9180	5.395	8	120.2414	2.383	18	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(NCH)(O)2	118.6963	3.826	3	119.2650	7.983	5	119.9180	5.395	8	120.2414	2.383	18	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(NHH)(O)2	120.6970	0.000	1	120.6970	0.000	1	119.9180	5.395	8	120.2414	2.383	18	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(NPdC)(O)2	121.1610	0.000	2	121.1610	0.000	2	119.9180	5.395	8	120.2414	2.383	18	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|C<4>}	S(C[6a]C[6a]N[6a])(N[3]C[3,5,6]2)(O)2	120.1870	0.000	1	120.1870	0.000	1	120.7420	0.616	2	120.2414	2.383	18	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|C<4>}	S(C[6a]C[6a]N[6a])(N[3]C[3]2)(O)2	121.2970	0.000	1	121.2970	0.000	1	120.7420	0.616	2	120.2414	2.383	18	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	120.5458	0.188	5	120.5458	0.035	5	120.5477	0.028	6	120.2414	2.383	18	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)2	120.5570	0.000	1	120.5570	0.000	1	120.5477	0.028	6	120.2414	2.383	18	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(N[6]C[6]2)(O)2	120.2750	0.000	1	120.2750	0.000	1	120.2750	0.000	1	120.2414	2.383	18	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:4:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CCCH)(O)2	120.2740	0.000	1	120.2740	0.000	1	119.9987	0.472	15	119.9911	0.442	16	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:4:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CCHH)(O)2	120.8540	0.663	2	120.8540	0.440	2	119.9987	0.472	15	119.9911	0.442	16	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:4:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CC[6a]FH)(O)2	119.9510	0.000	1	119.9510	0.000	1	119.9987	0.472	15	119.9911	0.442	16	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:4:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	120.4830	0.000	1	120.4830	0.000	1	119.9987	0.472	15	119.9911	0.442	16	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:4:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CCl2H)(O)2	120.7385	0.138	2	120.7385	0.019	2	119.9987	0.472	15	119.9911	0.442	16	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:4:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO)	C[6a](C[6a]N[6a]S)2(H)	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>}	C[6a](C[6a]N[6a]S)2(H){1|C<3>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	119.5110	0.444	8	119.5110	0.197	8	119.9987	0.472	15	119.9911	0.442	16	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	3:4:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[5]C[5]N[5]H)(O)2	119.8760	0.000	1	119.8760	0.000	1	119.8760	0.000	1	119.9911	0.442	16	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:1:	4:3:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]N[6a])(O)2	119.8000	0.000	1	119.8000	0.000	1	119.8000	0.000	1	119.8000	0.000	1	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:3:	3:2:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(CNO)	S(C[6a]C[6a]N[6a])(NC)(O)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(CNO){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(NC)(O)2	122.0970	0.314	2	122.0970	0.099	2	122.0970	0.099	2	122.0970	0.099	2	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(CNO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(CNO){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(NCH)(O)2	122.0561	0.880	7	122.0561	0.775	7	122.0259	0.672	8	122.0259	0.672	8	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(CNO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(CNO){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(NHH)(O)2	121.8140	0.000	1	121.8140	0.000	1	122.0259	0.672	8	122.0259	0.672	8	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	2:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	N[6a]-2:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(SC[6a]OO)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]S)(H)	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>}	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]S)(H){3|C<3>}	S(C[6a]C[6a]2)2(O)2	116.1240	0.334	2	116.1240	0.111	2	116.1240	0.111	2	113.7910	4.777	5	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	2:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC[6a]OO)	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O)	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>}	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O){3|C<3>}	S(C[6a]C[6a]2)2(O)2	112.2357	0.653	3	112.2357	0.427	3	112.2357	0.427	3	113.7910	4.777	5	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	2:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SCOO)	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O)	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>}	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	118.1950	0.324	2	118.1950	0.105	2	118.1950	0.105	2	118.1950	0.105	2	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	2:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	N[6a]-2:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC[6a]OO)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]S)	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>}	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]S){2|H<1>,5|C<3>}	S(C[6a]C[6a]2)2(O)2	119.9663	0.059	4	119.9663	0.003	4	120.5428	1.665	5	120.5428	1.665	5	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	2:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	N[6a]-2:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(SC[6a]OO)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]S)	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>}	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]S){3|H<1>,4|C<3>}	S(C[6a]C[6a]2)2(O)2	122.8490	0.000	1	122.8490	0.000	1	120.5428	1.665	5	120.5428	1.665	5	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	2:3:3:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	N[6a]-2:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SCOO)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]S)	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>}	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]S){2|H<1>,5|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	120.2927	1.183	3	120.2927	1.399	3	120.2927	1.399	3	120.2927	1.399	3	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	2:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	O[6a]-2:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(SC[6a]OO)	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(CCHH)	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>}	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(CCHH){1|O<1>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	122.5500	0.000	1	122.5500	0.000	1	121.7615	0.379	6	121.7615	0.379	6	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	2:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	O[6a]-2:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(SC[6a]OO)	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(CH3)	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>}	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(CH3){1|O<1>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	121.6038	0.536	5	121.6038	0.288	5	121.7615	0.379	6	121.7615	0.379	6	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:2:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]N[6a]H)(SO3)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H)	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>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(O)3	119.2120	0.000	1	119.2120	0.000	1	118.8675	0.508	4	118.8675	0.508	4	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:2:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SO3)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H)	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>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	118.3430	0.600	2	118.7527	0.683	3	118.8675	0.508	4	118.8675	0.508	4	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:2:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SO3)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H)	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>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	119.5720	0.000	1	118.7527	0.683	3	118.8675	0.508	4	118.8675	0.508	4	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:2:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SNOO)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H)	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>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC)(O)2	121.4820	0.000	1	121.4820	0.000	1	121.4820	0.000	1	121.4820	0.000	1	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:2:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H)	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>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2(O)2	120.8985	0.455	2	120.8985	0.207	2	120.8985	0.207	2	119.4092	1.421	10	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:2:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SNOO)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SNOO){2|C<3>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	119.0280	0.000	1	119.0280	0.000	1	118.6217	0.542	6	119.4092	1.421	10	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:2:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SNOO)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H)	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>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	119.6740	0.000	1	119.6740	0.000	1	118.6217	0.542	6	119.4092	1.421	10	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:2:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(SNOO)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H)	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>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NHH)(O)2	118.2570	0.549	4	118.2570	0.301	4	118.6217	0.542	6	119.4092	1.421	10	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:2:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:N[6a]-2:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SN[5a]OO)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H)	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>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|C<3>,2|H<1>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	119.9730	0.000	1	119.9730	0.000	1	119.9730	0.000	1	119.4092	1.421	10	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:2:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:N[6a]-2:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SN[6]OO)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H)	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>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	120.5920	0.000	1	120.5920	0.000	1	120.5920	0.000	1	119.4092	1.421	10	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:2:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SCOO)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H)	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>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)(O)2	118.4950	0.000	1	118.4950	0.000	1	118.4950	0.000	1	118.4950	0.000	1	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:2:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:N[6a]-2:N[5]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(N[5]C[5]2)	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>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(N[5]C[5]2){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)2(O)2	121.4660	0.000	1	121.4660	0.000	1	121.4660	0.000	1	121.4660	0.000	1	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:2:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(SNOO)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(CCHO)	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>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(CCHO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	123.7210	0.000	1	123.7210	0.000	1	123.7210	0.000	1	123.7210	0.000	1	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	2:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	O-2:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(OC[4,5,5,6,6])(C[6a]C[6a]2)(O)2	118.9655	1.159	2	118.9655	1.343	2	118.9655	1.343	2	118.9655	1.343	2	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6,6a]C[6a])(O)3	116.9220	1.275	6	118.2335	3.169	11	117.1772	7.324	17	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H){1|O<2>,2|C<3>}	S(C[6a]C[6,6a]C[6a])(O)3	119.8797	0.567	3	118.2335	3.169	11	117.1772	7.324	17	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H){1|O<3>,2|C<3>}	S(C[6a]C[6,6a]C[6a])(O)3	119.6990	0.412	2	118.2335	3.169	11	117.1772	7.324	17	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]I)(H)	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>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]I)(H){1|O<2>,2|C<3>}	S(C[6a]C[6,6a]C[6a])(O)3	119.9930	0.000	1	119.9930	0.000	1	117.1772	7.324	17	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]N)(H)	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>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]N)(H){1|O<2>,2|C<3>}	S(C[6a]C[6,6a]C[6a])(O)3	118.6040	0.000	1	118.6040	0.000	1	117.1772	7.324	17	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6,6a]C[6a])(O)3	113.2117	0.346	4	113.2117	0.120	4	117.1772	7.324	17	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]H)(SO3)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]S)(H)	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>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]S)(H){1|N<2>,3|C<3>}	S(C[6a]C[6a,6a]C[6a])(O)3	116.3640	0.148	2	116.3640	0.022	2	116.3640	0.022	2	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Cl-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SClOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(Cl)(O)2	114.4050	0.000	1	114.4050	0.000	1	114.4050	0.000	1	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a,6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a,6a]S)(H){3|C<3>}	S(C[6a]C[6a,6a]C[6a])(O)3	117.7990	0.881	3	117.7990	0.777	3	117.8242	0.547	256	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a,6a]S)2(H)	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>}	C[6a](C[6a]C[6a,6a]S)2(H){3|C<3>}	S(C[6a]C[6a,6a]C[6a])(O)3	117.1017	0.788	35	117.1017	0.621	35	117.8242	0.547	256	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|O<2>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(O)3	113.6410	0.214	2	117.9262	0.428	213	117.8242	0.547	256	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|O<2>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(O)3	119.2212	0.816	5	117.9262	0.428	213	117.8242	0.547	256	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(O)3	117.9333	0.463	199	117.9262	0.428	213	117.8242	0.547	256	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|N<2>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(O)3	117.9380	0.000	1	117.9262	0.428	213	117.8242	0.547	256	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(O)3	118.0398	0.249	6	117.9262	0.428	213	117.8242	0.547	256	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]I)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]I)(H){1|O<2>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(O)3	119.1290	0.145	3	118.8885	0.245	4	117.8242	0.547	256	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]I)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]I)(H){1|O<2>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(O)3	118.1670	0.000	1	118.8885	0.245	4	117.8242	0.547	256	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]O)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]O)(H){1|N<3>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(O)3	117.1920	0.000	1	117.1920	0.000	1	117.8242	0.547	256	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[5,6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]S)(H)	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>}	C[6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]S)(H){1|H<1>,1|N<3>,2|C<3>}	S(C[6a]C[6a]2)(O)3	119.9360	0.000	1	119.9360	0.000	1	119.9360	0.000	1	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,2|C<3>}	S(C[6a]C[6a]2)(O)3	120.4820	0.000	1	120.4820	0.000	1	120.4820	0.000	1	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]S)(H){1|H<1>,1|O<1>,3|C<3>}	S(C[6a]C[6a]2)(O)3	119.7618	1.098	17	119.8459	1.077	20	119.8459	1.077	20	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(O)3	120.3223	0.426	3	119.8459	1.077	20	119.8459	1.077	20	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:Cl-1:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SClOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(Cl)(O)2	118.6170	0.000	1	118.6170	0.000	1	118.6170	0.000	1	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){1|H<1>,1|N<4>,3|C<3>}	S(C[6a]C[6a]2)(O)3	120.4390	0.000	1	120.4071	1.371	134	120.4076	1.361	135	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(O)3	120.4068	1.176	133	120.4071	1.371	134	120.4076	1.361	135	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(SO3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){1|Br<1>,1|H<1>,1|N<3>,2|C<3>}	S(C[6a]C[6a]2)(O)3	120.4730	0.000	1	120.4730	0.000	1	120.4076	1.361	135	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	123.1170	0.000	1	123.3564	0.416	5	122.6827	4.158	9	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(O)3	123.6660	0.066	2	123.3564	0.416	5	122.6827	4.158	9	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	123.1665	1.156	2	123.3564	0.416	5	122.6827	4.158	9	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(Cl){1|Cl<1>,1|C<3>,1|O<2>}	S(C[6a]C[6a]2)(O)3	121.0280	0.000	1	121.0280	0.000	1	122.6827	4.158	9	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]N[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|N<2>,2|H<1>}	S(C[6a]C[6a]2)(O)3	123.4960	0.000	1	123.4960	0.000	1	122.6827	4.158	9	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]Cl)2(SO3)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(Cl)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]Cl)2(SO3){2|Cl<1>,1|C<3>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(Cl){1|Cl<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	121.4190	4.769	2	121.4190	22.741	2	122.6827	4.158	9	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	121.6500	0.000	1	121.6500	0.000	1	121.5900	3.866	9	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]F)2(SO3)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]F)2(SO3){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F){1|C<3>,1|F<1>,1|S<4>}	S(C[6a]C[6a]2)(O)3	121.5490	3.069	2	121.5825	4.418	8	121.5900	3.866	9	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]F)2(SO3)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]F)2(SO3){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F){1|C<3>,2|F<1>}	S(C[6a]C[6a]2)(O)3	121.5937	2.074	6	121.5825	4.418	8	121.5900	3.866	9	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Cl-1:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SClOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(Cl)(O)2	118.3530	0.000	1	118.3530	0.000	1	118.3934	0.871	10	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Cl-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SClOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|I<1>}	S(C[6a]C[6a]2)(Cl)(O)2	116.0070	0.000	1	116.0070	0.000	1	118.3934	0.871	10	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Cl-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SClOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(Cl)(O)2	118.8870	0.000	1	118.8365	0.175	6	118.3934	0.871	10	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Cl-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SClOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(Cl)(O)2	118.9310	0.000	1	118.8365	0.175	6	118.3934	0.871	10	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Cl-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SClOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a]H)2(SClOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(Cl)(O)2	118.9130	0.735	2	118.8365	0.175	6	118.3934	0.871	10	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Cl-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SClOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a]H)2(SClOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(Cl)(O)2	118.6875	0.518	2	118.8365	0.175	6	118.3934	0.871	10	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Cl-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SClOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(Cl)(O)2	118.0980	0.000	1	118.2775	0.064	2	118.3934	0.871	10	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Cl-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SClOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(Cl)(O)2	118.4570	0.000	1	118.2775	0.064	2	118.3934	0.871	10	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(N)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N)(O)2	120.0020	0.223	2	120.0020	0.050	2	120.0020	0.050	2	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(O)3	118.2630	0.000	1	118.2630	0.000	1	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(O)3	118.8660	0.000	1	118.8660	0.000	1	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]S)2(H)	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>}	C[6a](C[6a]C[6a]S)2(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	115.9410	1.949	2	115.9410	3.798	2	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	119.5906	1.376	17	119.5906	1.894	17	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	119.6277	0.637	3	119.6277	0.406	3	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	118.7390	1.138	133	118.7390	1.295	133	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|N<4>,2|C<3>}	S(C[6a]C[6a]2)(O)3	114.8500	0.000	1	114.8500	0.000	1	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|As<4>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(O)3	117.9500	0.000	1	117.9500	0.000	1	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(O)3	118.2540	0.000	1	117.8072	0.937	6	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(O)3	117.9040	0.000	1	117.8072	0.937	6	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(O)3	118.6560	0.000	1	117.8072	0.937	6	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	116.6290	0.221	2	117.8072	0.937	6	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){3|C<3>}	S(C[6a]C[6a]2)(O)3	118.7710	0.000	1	117.8072	0.937	6	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|F<1>}	S(C[6a]C[6a]2)(O)3	117.9810	0.000	1	117.7529	0.810	22	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	117.8179	0.875	20	117.7529	0.810	22	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	116.2240	0.000	1	117.7529	0.810	22	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(O)3	117.4526	0.711	5	117.5609	0.334	14	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	117.6211	0.528	9	117.5609	0.334	14	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|N<3>}	S(C[6a]C[6a]2)(O)3	117.3230	0.000	1	116.6660	0.863	2	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|N<4>}	S(C[6a]C[6a]2)(O)3	116.0090	0.000	1	116.6660	0.863	2	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	119.6610	0.000	1	119.6610	0.000	1	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]S)2(H)	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>}	C[6a](C[6a]C[6a]S)2(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	116.5760	0.853	3	116.5760	0.728	3	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(O)3	117.5775	0.780	2	118.0965	0.564	4	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|N<3>}	S(C[6a]C[6a]2)(O)3	118.6155	0.087	2	118.0965	0.564	4	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(O)3	118.3210	0.000	1	118.3210	0.000	1	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(O)3	120.3580	0.000	1	120.3580	0.000	1	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(O)3	119.6453	0.411	3	118.6670	3.941	4	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(O)3	115.7320	0.000	1	118.6670	3.941	4	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|N<4>}	S(C[6a]C[6a]2)(O)3	119.0805	0.419	2	119.0805	0.176	2	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(O)3	118.2738	1.447	16	118.5858	2.310	19	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<4>}	S(C[6a]C[6a]2)(O)3	120.2500	0.399	3	118.5858	2.310	19	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H){1|H<1>,1|O<2>,3|C<3>}	S(C[6a]C[6a]2)(O)3	119.0062	1.323	25	118.9699	1.715	26	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>,2|O<2>}	S(C[6a]C[6a]2)(O)3	118.0610	0.000	1	118.9699	1.715	26	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(O)3	120.2100	0.030	2	120.4243	0.138	3	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|O<2>}	S(C[6a]C[6a]2)(O)3	120.8530	0.000	1	120.4243	0.138	3	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(O)3	117.7955	0.149	2	117.7955	0.022	2	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(O)3	120.1397	0.658	12	120.1397	0.433	12	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(O)3	117.8360	0.000	1	118.2535	0.349	2	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|O<2>,1|S<4>}	S(C[6a]C[6a]2)(O)3	118.6710	0.000	1	118.2535	0.349	2	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]S)2(H)	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>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,2|O<2>}	S(C[6a]C[6a]2)(O)3	118.9525	0.863	2	118.9890	0.377	3	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]S)2(H)	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>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(O)3	119.0620	0.000	1	118.9890	0.377	3	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|P<3>}	S(C[6a]C[6a]2)(O)3	118.0070	0.000	1	118.4654	1.259	12	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|P<4>}	S(C[6a]C[6a]2)(O)3	118.6323	1.224	6	118.4654	1.259	12	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|P<4>}	S(C[6a]C[6a]2)(O)3	118.3568	1.217	5	118.4654	1.259	12	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<4>}	S(C[6a]C[6a]2)(O)3	115.8472	0.232	12	115.8472	0.054	12	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(O)3	122.3840	0.000	1	123.3777	0.770	3	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|N<2>,2|H<1>}	S(C[6a]C[6a]2)(O)3	123.8745	0.244	2	123.3777	0.770	3	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>,2|O<2>}	S(C[6a]C[6a]2)(O)3	117.6880	0.000	1	117.6880	0.000	1	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(O)3	119.3700	0.000	1	119.9397	1.103	202	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(O)3	120.2440	0.000	1	119.9397	1.103	202	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(O)3	120.3718	0.997	5	119.9397	1.103	202	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	120.5320	0.000	1	119.9397	1.103	202	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	118.6820	0.000	1	119.9397	1.103	202	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(O)3	120.0027	0.522	4	119.9397	1.103	202	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(O)3	120.0090	0.214	2	119.9397	1.103	202	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(O)3	119.7434	1.211	44	119.9397	1.103	202	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(O)3	120.8823	0.615	3	119.9397	1.103	202	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(O)3	119.9653	1.056	112	119.9397	1.103	202	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	120.4027	0.949	8	119.9397	1.103	202	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(O)3	120.8340	0.000	1	119.9397	1.103	202	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	119.2030	0.000	1	119.9397	1.103	202	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){3|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	119.7988	0.832	18	119.9397	1.103	202	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]S)(H){1|H<1>,2|C<3>,2|O<2>}	S(C[6a]C[6a]2)(O)3	121.5560	0.000	1	121.5560	0.000	1	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	118.7500	0.000	1	118.7500	0.000	1	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(O)3	120.4340	0.000	1	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(O)3	119.6370	0.000	1	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(O)3	119.4462	1.144	5	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	117.8070	0.000	1	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	120.6570	0.000	1	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	119.8680	0.000	1	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	120.9620	0.000	1	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(O)3	118.1650	0.000	1	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	119.4923	1.274	9	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(O)3	119.2995	0.177	2	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	119.8672	1.254	5	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(O)3	120.2290	0.000	1	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(O)3	119.3810	0.403	3	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	119.0315	1.538	2	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	119.1930	0.000	1	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	119.3530	0.000	1	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(O)3	120.0300	0.000	1	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	119.6691	0.657	7	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	119.1630	0.000	1	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(O)3	119.9803	1.152	36	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(O)3	119.8725	0.228	2	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(O)3	120.1131	0.816	639	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(O)3	119.7085	0.332	2	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|I<1>}	S(C[6a]C[6a]2)(O)3	119.7837	0.528	6	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(O)3	119.8792	0.866	94	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(O)3	120.0619	0.993	148	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<4>}	S(C[6a]C[6a]2)(O)3	119.6753	0.894	16	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(O)3	120.1047	0.884	85	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<4>}	S(C[6a]C[6a]2)(O)3	119.5548	1.457	24	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	119.8345	0.944	82	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(O)3	119.8907	0.798	32	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	120.0033	1.289	139	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(O)3	120.0647	0.798	3	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(O)3	120.0249	1.109	112	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	119.6024	0.773	8	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(O)3	118.6510	0.000	1	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	121.6530	0.000	1	120.0161	0.918	1475	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	119.1270	0.000	1	119.8071	0.918	33	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(O)3	120.2980	0.000	1	119.8071	0.918	33	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	119.5427	1.233	9	119.8071	0.918	33	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(O)3	120.1900	0.240	2	119.8071	0.918	33	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	119.5492	0.983	5	119.8071	0.918	33	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(O)3	119.9280	0.000	1	119.8071	0.918	33	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(O)3	120.3883	0.375	3	119.8071	0.918	33	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	119.9045	1.159	2	119.8071	0.918	33	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	119.9660	0.000	1	119.8071	0.918	33	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(O)3	119.3225	0.629	2	119.8071	0.918	33	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(O)3	120.1145	1.202	6	119.8071	0.918	33	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(O)3	120.9670	0.000	1	119.6972	2.550	5	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	119.7130	1.896	2	119.6972	2.550	5	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(O)3	119.0465	2.036	2	119.6972	2.550	5	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]P)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]P)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	120.8930	0.000	1	120.1564	0.436	9	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]P)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]P)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(O)3	120.0370	0.000	1	120.1564	0.436	9	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]P)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]P)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	120.0683	0.693	7	120.1564	0.436	9	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(O)3	120.5683	0.623	6	120.5683	0.389	6	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]S)2(H)	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>}	C[6a](C[6a]C[6a]S)2(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	120.9210	0.000	1	120.0496	1.326	20	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]S)2(H)	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>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(O)3	118.5890	0.000	1	120.0496	1.326	20	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]S)2(H)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|S<2>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(O)3	120.0823	1.145	18	120.0496	1.326	20	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(O)3	118.2380	0.000	1	118.2380	0.000	1	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(O)3	116.7580	0.000	1	116.7580	0.000	1	119.7866	1.392	2068	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:I-1:	C[6a]-3:Cl-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SClOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(I)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(I){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(Cl)(O)2	123.2230	0.000	1	123.2230	0.000	1	123.2230	0.000	1	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(O)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(O){1|N<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	119.3130	0.000	1	119.3130	0.000	1	119.3130	0.000	1	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:N[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(SO3)	C[6a](C[6a]C[6a]S)(N[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>}	S(C[6a]C[6a]2)(O)3	119.7110	0.000	1	119.7110	0.000	1	119.7110	0.000	1	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	N[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(SO3)	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	119.5980	0.000	1	119.5980	0.000	1	119.5980	0.000	1	119.6120	1.845	2536	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6,6a]C[6a])(ONi)(O)2	115.6370	0.000	1	115.6370	0.000	1	117.8897	3.811	3	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]I)(H)	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>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]I)(H){1|O<2>,2|C<3>}	S(C[6a]C[6,6a]C[6a])(OMg)(O)2	119.0840	0.000	1	119.0840	0.000	1	117.8897	3.811	3	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]I)(H)	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>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]I)(H){1|O<2>,2|C<3>}	S(C[6a]C[6,6a]C[6a])(ONi)(O)2	118.9480	0.000	1	118.9480	0.000	1	117.8897	3.811	3	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(NC)(O)2	116.6160	0.000	1	116.6160	0.000	1	116.9120	1.018	4	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(NC[4])(O)2	116.3080	0.000	1	116.3080	0.000	1	116.9120	1.018	4	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(NC[5])(O)2	116.3140	0.000	1	116.3140	0.000	1	116.9120	1.018	4	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a,6a]C[6a])(NC)(O)2	118.4100	0.000	1	118.4100	0.000	1	116.9120	1.018	4	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(OC[6])(O)2	116.4770	0.236	2	116.4770	0.056	2	116.4057	0.433	22	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	116.3035	0.557	19	116.3035	0.311	19	116.4057	0.433	22	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(OCd)(O)2	118.2060	0.000	1	118.2060	0.000	1	116.4057	0.433	22	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SOOS)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a,6a]C[6a])(SC)(O)2	117.4560	0.000	1	117.4560	0.000	1	117.4560	0.000	1	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO)	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO){1|C<3>,1|H<1>,1|S<4>}	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|N<2>,1|N<3>,2|O<1>}	S(C[6a]C[6a]2)(NH)(O)2	117.2530	0.000	1	117.4707	0.313	4	117.4707	0.313	4	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO)	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO){1|C<3>,1|H<1>,1|S<4>}	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,2|N<2>,2|O<1>}	S(C[6a]C[6a]2)(NH)(O)2	117.6400	0.905	2	117.4707	0.313	4	117.4707	0.313	4	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO)	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO){1|C<3>,1|H<1>,1|S<4>}	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,2|N<3>,2|O<1>}	S(C[6a]C[6a]2)(NH)(O)2	117.3500	0.000	1	117.4707	0.313	4	117.4707	0.313	4	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]S)(H){1|H<1>,1|O<1>,3|C<3>}	S(C[6a]C[6a]2)(OMn)(O)2	119.1170	0.000	1	119.1170	0.000	1	120.0225	1.640	2	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(OSr)(O)2	120.9280	0.000	1	120.9280	0.000	1	120.0225	1.640	2	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(SNOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){1|O<2>,2|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NN)(O)2	116.3630	0.000	1	116.3630	0.000	1	118.1545	6.419	2	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[5])(O)2	119.9460	0.000	1	119.9460	0.000	1	118.1545	6.419	2	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.5670	0.000	1	119.5670	0.000	1	118.0918	1.426	6	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(ON[5])(O)2	119.4810	0.000	1	119.4810	0.000	1	118.0918	1.426	6	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){1|H<1>,1|O<2>,3|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	117.3757	0.569	4	117.3757	0.324	4	118.0918	1.426	6	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NH)(O)2	123.2560	1.124	2	123.5842	0.837	4	123.2541	1.427	16	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NH)(O)2	123.9125	0.903	2	123.5842	0.837	4	123.2541	1.427	16	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[5a])(O)2	123.1380	0.000	1	123.1380	0.000	1	123.2541	1.427	16	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a])(O)2	122.7190	0.000	1	122.7190	0.000	1	123.2541	1.427	16	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC)(O)2	123.3635	0.422	2	123.3635	0.178	2	123.2541	1.427	16	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6])(O)2	123.3830	0.000	1	123.3830	0.000	1	123.2541	1.427	16	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a])(O)2	124.5520	0.000	1	124.5520	0.000	1	123.2541	1.427	16	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NH)(O)2	122.7315	0.537	2	123.3355	0.639	4	123.2541	1.427	16	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NH)(O)2	124.2310	0.000	1	123.3355	0.639	4	123.2541	1.427	16	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NH)(O)2	123.6480	0.000	1	123.3355	0.639	4	123.2541	1.427	16	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[5])(O)2	121.9335	3.290	2	121.9335	10.825	2	123.2541	1.427	16	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	123.0767	0.119	3	123.0602	0.011	4	123.0602	0.011	4	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	123.0110	0.000	1	123.0602	0.011	4	123.0602	0.011	4	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC)(O)2	119.0412	0.508	10	119.0412	0.258	10	119.0435	0.330	12	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CN)(O)2	119.0550	1.143	2	119.0550	1.306	2	119.0435	0.330	12	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC)(O)2	116.4135	0.284	2	116.4135	0.080	2	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[5])(O)2	118.9990	0.000	1	118.9990	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC)(O)2	116.3920	0.153	2	116.3920	0.023	2	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC)(O)2	121.1403	1.426	3	121.1403	2.032	3	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6])(O)2	117.3140	0.000	1	117.3140	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NH)(O)2	115.6460	0.000	1	115.6460	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NH)(O)2	117.7200	0.000	1	117.7465	0.001	2	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|N<2>}	S(C[6a]C[6a]2)(NH)(O)2	117.7730	0.000	1	117.7465	0.001	2	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]S)(H){1|Cl<1>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(NH)(O)2	117.9115	0.499	2	117.9115	0.249	2	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC)(O)2	117.1980	0.400	2	117.1980	0.160	2	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a])(O)2	116.2720	0.000	1	116.2720	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a])(O)2	116.8070	0.000	1	116.8070	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6])(O)2	118.1690	0.000	1	118.1690	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a])(O)2	117.3460	0.000	1	117.3460	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC)(O)2	117.3320	0.000	1	117.3320	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[5])(O)2	118.2170	0.000	1	118.2170	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6])(O)2	118.8747	1.298	6	118.8747	1.684	6	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a])(O)2	118.4520	0.191	2	118.4520	0.036	2	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NN)(O)2	115.5510	0.000	1	115.5510	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|O<2>}	S(C[6a]C[6a]2)(NC)(O)2	118.7530	0.000	1	118.7530	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[3x6])(O)2	118.8940	0.000	1	118.8940	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(NC[6a])(O)2	115.0557	1.977	3	115.0557	3.907	3	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NC)(O)2	120.1390	0.000	1	120.1390	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6])(O)2	119.9680	0.000	1	119.9680	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a])(O)2	119.3830	1.219	2	119.3830	1.486	2	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|Cl<1>,1|C<3>,1|S<4>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NH)(O)2	119.9810	0.000	1	119.9810	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a])(O)2	118.7320	0.000	1	118.7320	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC)(O)2	119.2620	1.226	6	119.8917	0.880	263	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC)(O)2	119.9304	0.961	200	119.8917	0.880	263	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(NC)(O)2	119.5925	0.074	2	119.8917	0.880	263	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC)(O)2	120.0721	0.966	26	119.8917	0.880	263	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC)(O)2	120.0910	0.536	2	119.8917	0.880	263	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC)(O)2	119.5978	0.624	18	119.8917	0.880	263	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC)(O)2	119.5402	0.584	9	119.8917	0.880	263	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[3x6])(O)2	120.1155	0.514	2	120.1155	0.264	2	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[4,6])(O)2	119.9680	0.437	6	119.9680	0.191	6	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[4])(O)2	120.0191	1.855	10	120.0191	3.440	10	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[5])(O)2	119.7350	0.412	2	119.9127	1.309	294	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[5])(O)2	119.8865	1.210	101	119.9127	1.309	294	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NC[5])(O)2	120.0680	0.860	2	119.9127	1.309	294	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[5])(O)2	120.0319	1.090	145	119.9127	1.309	294	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<4>}	S(C[6a]C[6a]2)(NC[5])(O)2	119.4558	1.358	26	119.9127	1.309	294	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[5])(O)2	120.2378	0.394	4	119.9127	1.309	294	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[5])(O)2	119.5987	0.735	8	119.9127	1.309	294	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[5])(O)2	119.6615	1.068	6	119.9127	1.309	294	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a])(O)2	120.1488	1.093	18	120.1756	0.907	48	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a])(O)2	119.7395	0.285	2	120.1756	0.907	48	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NC[5a])(O)2	119.4585	0.303	2	120.1756	0.907	48	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[5a])(O)2	120.3785	0.854	24	120.1756	0.907	48	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[5a])(O)2	119.1355	0.906	2	120.1756	0.907	48	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6])(O)2	119.1210	0.000	1	119.8387	1.401	197	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6])(O)2	119.9571	1.506	12	119.8387	1.401	197	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6])(O)2	119.9065	0.881	86	119.8387	1.401	197	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(NC[6])(O)2	119.5660	1.010	4	119.8387	1.401	197	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|I<1>}	S(C[6a]C[6a]2)(NC[6])(O)2	120.6860	0.006	2	119.8387	1.401	197	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NC[6])(O)2	119.3810	1.515	2	119.8387	1.401	197	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6])(O)2	120.0634	1.389	50	119.8387	1.401	197	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<4>}	S(C[6a]C[6a]2)(NC[6])(O)2	119.2764	1.100	20	119.8387	1.401	197	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6])(O)2	119.7880	0.140	2	119.8387	1.401	197	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6])(O)2	119.3857	1.951	12	119.8387	1.401	197	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6])(O)2	119.7272	0.922	6	119.8387	1.401	197	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a])(O)2	120.8230	0.000	1	120.0559	0.828	130	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a])(O)2	120.0140	0.000	1	120.0559	0.828	130	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a])(O)2	119.9215	0.870	40	120.0559	0.828	130	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NC[6a])(O)2	119.8520	1.993	2	120.0559	0.828	130	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a])(O)2	120.1555	0.939	72	120.0559	0.828	130	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a])(O)2	120.2613	1.066	6	120.0559	0.828	130	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a])(O)2	119.6386	0.416	8	120.0559	0.828	130	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NH)(O)2	120.2040	0.000	1	119.8097	0.690	27	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NH)(O)2	120.2070	1.728	2	119.8097	0.690	27	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NH)(O)2	119.7128	1.023	6	119.8097	0.690	27	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NH)(O)2	120.1170	0.327	4	119.8097	0.690	27	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NH)(O)2	119.9247	1.002	6	119.8097	0.690	27	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<4>}	S(C[6a]C[6a]2)(NH)(O)2	119.1800	0.431	2	119.8097	0.690	27	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NH)(O)2	119.3930	0.225	2	119.8097	0.690	27	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NH)(O)2	119.7013	0.811	4	119.8097	0.690	27	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NIr)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NIr)(O)2	120.2605	0.316	6	120.2605	0.100	6	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NMo)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NMo)(O)2	119.2572	0.832	4	119.2572	0.691	4	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NN)(O)2	119.6485	0.836	4	119.5829	0.878	39	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NN)(O)2	119.8063	1.017	22	119.5829	0.878	39	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NN)(O)2	119.1607	0.847	9	119.5829	0.878	39	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NN)(O)2	119.4210	0.550	2	119.5829	0.878	39	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NN)(O)2	119.0565	0.467	2	119.5829	0.878	39	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NN[5])(O)2	119.6435	0.773	2	119.6435	0.597	2	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NN[6])(O)2	119.8580	1.122	8	119.8720	1.036	10	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NN[6])(O)2	119.9280	0.710	2	119.8720	1.036	10	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NN[6a])(O)2	119.9560	0.587	2	119.9560	0.344	2	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NP)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NP)(O)2	119.9657	1.062	4	120.1801	1.749	10	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NP)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NP)(O)2	120.2138	1.990	4	120.1801	1.749	10	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NP)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NP)(O)2	120.5415	0.182	2	120.1801	1.749	10	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NP[3x6])(O)2	120.0190	1.065	2	120.0190	1.134	2	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NP[5])(O)2	119.9230	0.369	2	119.9230	0.136	2	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NPd)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NPd)(O)2	120.0085	1.500	2	120.0085	2.249	2	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NS)(O)2	119.8287	0.711	74	119.7588	0.630	92	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NS)(O)2	119.2565	0.740	4	119.7588	0.630	92	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NS)(O)2	119.5328	1.132	14	119.7588	0.630	92	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NS[6])(O)2	119.7515	0.494	6	119.7515	0.244	6	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NSe)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NSe)(O)2	120.1185	0.483	2	120.1185	0.233	2	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NSi)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NSi)(O)2	120.3325	1.027	2	120.3325	1.056	2	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NH)(O)2	119.0440	0.000	1	119.0440	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a])(O)2	120.0550	0.000	1	120.0550	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]S)2(H)	S(C[6a]C[6a]2)(NH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|Cl<1>,1|C<3>,1|S<4>}	C[6a](C[6a]C[6a]S)2(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NH)(O)2	118.9020	0.000	1	118.9020	0.000	1	119.8329	1.254	1203	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(OMn)(O)2	119.9640	0.000	1	119.9640	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(OSr)(O)2	119.3710	0.000	1	119.3710	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.8100	0.000	1	118.8100	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(ON[5])(O)2	117.6230	0.000	1	117.6230	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|As<4>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(OCd)(O)2	117.5680	0.000	1	117.5680	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|As<4>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(OMn)(O)2	117.5838	1.012	6	117.5838	1.024	6	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(OMn)(O)2	117.6080	0.000	1	117.6080	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(OMn)(O)2	117.4730	0.000	1	117.4730	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(OPd)(O)2	115.4870	0.000	1	115.4870	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	116.9833	0.246	3	117.0200	0.046	4	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){2|Cl<1>,1|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	117.1300	0.000	1	117.0200	0.046	4	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|I<1>}	S(C[6a]C[6a]2)(OC)(O)2	116.2095	0.325	2	116.2095	0.105	2	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(OPd)(O)2	117.5210	0.000	1	117.5210	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(OC[6])(O)2	116.9280	0.000	1	116.9280	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	117.5766	1.640	5	117.2527	1.347	12	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|N<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	117.0213	0.726	7	117.2527	1.347	12	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(OLi)(O)2	117.1600	0.000	1	117.1600	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]S)2(H)	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>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,2|O<2>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.7350	0.298	5	118.7350	0.089	5	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|P<4>}	S(C[6a]C[6a]2)(OPd)(O)2	117.4250	0.000	1	116.4915	1.991	13	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|P<4>}	S(C[6a]C[6a]2)(OPd)(O)2	116.4137	1.444	12	116.4915	1.991	13	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OCd)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(OCd)(O)2	121.8560	0.000	1	121.8560	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OH)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(OH)(O)2	121.1190	0.000	1	121.1190	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.0710	0.000	1	119.0710	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.5500	0.977	2	118.5500	0.955	2	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OB[3x6])(O)2	119.1580	0.000	1	119.3460	0.266	7	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OB[3x6])(O)2	119.7530	0.652	2	119.3460	0.266	7	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OB[3x6])(O)2	119.1140	0.798	2	119.3460	0.266	7	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(OB[3x6])(O)2	119.2650	0.219	2	119.3460	0.266	7	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC)(O)2	119.4870	0.000	1	119.6019	0.569	350	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(OC)(O)2	119.3269	0.390	9	119.6019	0.569	350	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OC)(O)2	119.6589	0.755	306	119.6019	0.569	350	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(OC)(O)2	119.2583	1.069	4	119.6019	0.569	350	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(OC)(O)2	119.0423	0.604	12	119.6019	0.569	350	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OC)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC)(O)2	119.2263	0.656	18	119.6019	0.569	350	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OC[5,5,6])(O)2	118.8725	2.337	2	118.8725	5.462	2	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OC[5])(O)2	119.5337	0.720	24	119.5337	0.518	24	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OC[5a])(O)2	119.5595	0.324	4	119.2675	0.283	6	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(OC[5a])(O)2	118.6835	0.274	2	119.2675	0.283	6	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OC[6,6])(O)2	119.8631	0.916	14	119.8038	0.761	16	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6,6])(O)2	119.3885	0.340	2	119.8038	0.761	16	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OC[6])(O)2	119.7159	0.930	60	119.6202	0.990	76	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(OC[6])(O)2	119.1858	0.843	10	119.6202	0.990	76	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6])(O)2	119.3873	1.680	6	119.6202	0.990	76	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.5776	0.515	11	119.4436	0.395	330	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.2710	0.000	1	119.4436	0.395	330	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(OC[6a])(O)2	120.2780	0.000	1	119.4436	0.395	330	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.4443	0.661	20	119.4436	0.395	330	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.9295	0.391	2	119.4436	0.395	330	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.5109	0.596	199	119.4436	0.395	330	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.1898	1.207	4	119.4436	0.395	330	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.4568	0.909	22	119.4436	0.395	330	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.5675	0.801	2	119.4436	0.395	330	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.2361	0.561	61	119.4436	0.395	330	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.3290	0.528	6	119.4436	0.395	330	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.7370	0.000	1	119.4436	0.395	330	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OCd)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(OCd)(O)2	118.7030	0.000	1	118.7030	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OCr)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OCr)(O)2	119.9370	2.575	2	119.9370	6.632	2	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(OCu)(O)2	118.5010	0.000	1	119.4840	2.994	3	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OCu)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OCu)(O)2	119.9755	2.131	2	119.4840	2.994	3	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OGa[6])(O)2	119.6580	0.288	2	119.6580	0.083	2	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OH)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|I<1>}	S(C[6a]C[6a]2)(OH)(O)2	118.9480	1.747	2	119.5990	1.286	7	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OH)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(OH)(O)2	120.0375	1.095	2	119.5990	1.286	7	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OH)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(OH)(O)2	120.2440	0.808	2	119.5990	1.286	7	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OH)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(OH)(O)2	118.7340	0.000	1	119.5990	1.286	7	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OI[5])(O)2	119.9510	0.279	2	119.9510	0.078	2	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OIr)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OIr)(O)2	120.0433	1.732	4	120.0433	3.001	4	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(OMg)(O)2	119.8270	0.000	1	119.8270	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OMn)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(OMn)(O)2	119.7580	0.457	4	119.7580	0.209	4	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OMo)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OMo)(O)2	119.8287	0.969	6	119.7482	0.851	14	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OMo)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OMo)(O)2	119.6879	0.949	8	119.7482	0.851	14	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(ON)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(ON)(O)2	119.5152	1.490	12	119.5152	2.220	12	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(ON[5])(O)2	119.0855	0.445	8	119.0855	0.198	8	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(ONi)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(ONi)(O)2	120.3820	0.226	2	120.3820	0.051	2	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OPd)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OPd)(O)2	120.2615	0.916	4	120.2615	0.839	4	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(ORh)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(ORh)(O)2	120.2325	0.906	6	120.2325	0.821	6	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(ORu)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(ORu)(O)2	120.0410	0.823	2	120.0410	0.677	2	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OSi)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OSi)(O)2	119.3150	0.653	2	119.3150	0.427	2	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OSn)(O)2	C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OSn)(O)2	120.0540	0.566	2	120.0540	0.320	2	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OB[3x6])(O)2	117.4420	0.000	1	117.4420	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC)(O)2	118.8580	0.000	1	118.8580	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.5815	0.538	11	118.5687	0.265	12	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.4270	0.000	1	118.5687	0.265	12	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(OC[6a])(O)2	117.7540	0.000	1	117.7540	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]S)2(H)	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>}	C[6a](C[6a]C[6a]S)2(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(OCu)(O)2	120.8050	0.000	1	120.8050	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]S)2(H)	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>}	C[6a](C[6a]C[6a]S)2(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(OMg)(O)2	120.6620	0.000	1	120.6620	0.000	1	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(OPd)(O)2	117.9160	0.629	2	117.9160	0.396	2	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(OPd)(O)2	118.7465	0.872	2	118.7465	0.760	2	119.4090	0.939	968	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:P-1:	C[6a](C[6a]C[6a]H)2(SOOP)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OC)(O)(P)	C[6a](C[6a]C[6a]H)2(SOOP){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC)(O)(P)	120.8345	1.686	2	120.8345	2.844	2	120.8345	2.844	2	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SOOS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC)(O)2	C[6a](C[6a]C[6a]H)2(SOOS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(SC)(O)2	119.7350	0.768	2	119.3325	0.712	4	119.2520	0.399	22	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SOOS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC)(O)2	C[6a](C[6a]C[6a]H)2(SOOS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC)(O)2	118.9300	0.948	2	119.3325	0.712	4	119.2520	0.399	22	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SOOS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6])(O)2	118.8825	0.114	4	118.8825	0.013	4	119.2520	0.399	22	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SOOS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(SC[6a])(O)2	119.4730	0.232	2	119.4453	0.295	6	119.2520	0.399	22	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SOOS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(SC[6a])(O)2	119.6640	0.919	2	119.4453	0.295	6	119.2520	0.399	22	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SOOS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])(O)2	119.1990	0.597	2	119.4453	0.295	6	119.2520	0.399	22	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SOOS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SCu)(O)2	C[6a](C[6a]C[6a]H)2(SOOS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(SCu)(O)2	118.9460	0.690	2	119.1137	0.387	4	119.2520	0.399	22	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SOOS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SCu)(O)2	C[6a](C[6a]C[6a]H)2(SOOS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SCu)(O)2	119.2815	0.757	2	119.1137	0.387	4	119.2520	0.399	22	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SOOS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SRu)(O)2	C[6a](C[6a]C[6a]H)2(SOOS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(SRu)(O)2	119.7300	1.464	2	119.3893	0.872	4	119.2520	0.399	22	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SOOS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SRu)(O)2	C[6a](C[6a]C[6a]H)2(SOOS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SRu)(O)2	119.0485	0.091	2	119.3893	0.872	4	119.2520	0.399	22	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:I-1:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(I)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(I){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC)(O)2	123.5260	0.526	2	123.5260	0.277	2	123.5260	0.277	2	119.6245	1.405	2273	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:N-2:O-1:	C[6a](C[6a]C[6a]H)2(SNNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC)2(O)	C[6a](C[6a]C[6a]H)2(SNNO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC)2(O)	118.9313	2.208	8	118.9313	4.875	8	118.9313	4.875	8	118.8605	4.012	12	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-2:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|P<4>}	S(C[6a]C[6a]2)(OPd)(OB)(O)	116.0050	0.000	1	116.0050	0.000	1	118.7190	3.296	4	118.8605	4.012	12	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-2:O-1:	C[6a](C[6a]C[6a]H)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(OC[6a])(OMg)(O)	119.5525	0.194	2	119.5525	0.038	2	118.7190	3.296	4	118.8605	4.012	12	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-2:O-1:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(OPd)(OB)(O)	119.7660	0.000	1	119.7660	0.000	1	118.7190	3.296	4	118.8605	4.012	12	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:2:2:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:O-2:O-2:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a])(OLi)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a])(OLi)2	120.4030	1.403	2	120.4030	1.968	2	120.4030	1.968	2	120.4030	1.968	2	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:4:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:C-4:O-1:	C[6a](C[6a]C[5,6]C[6a])(C[6a]C[6a]H)(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a])(CH3)(O)	118.9090	0.000	1	118.9090	0.000	1	119.3877	1.790	15	119.3877	1.790	15	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:4:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:C-4:O-1:	C[6a](C[6a]C[6a]H)2(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NN[5])(CH3)(O)	119.5192	1.161	8	119.5192	1.347	8	119.3877	1.790	15	119.3877	1.790	15	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:4:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:C-4:O-1:	C[6a](C[6a]C[6a]H)2(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NN[6a])(CC3)(O)	119.5820	0.521	4	119.5820	0.272	4	119.3877	1.790	15	119.3877	1.790	15	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:2:4:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:C-4:O-1:	C[6a](C[6a]C[6a]H)2(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NS[5])(CH3)(O)	118.7125	3.658	2	118.7125	13.380	2	119.3877	1.790	15	119.3877	1.790	15	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[5,6a]C[5,6a]Ge[5])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[5,6a]S)(C[6a]C[6a]C)(H)	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>}	C[6a](C[6a]C[5,6a]S)(C[6a]C[6a]C)(H){1|Ge<3>,1|C<3>,1|H<1>}	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)2	116.9990	0.000	1	116.9990	0.000	1	116.1170	0.596	3	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[5,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[5,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)2	115.6760	0.158	2	115.6760	0.025	2	116.1170	0.596	3	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[5,6a]S)(C[6a]C[6a]Br)(H)	S(C[6a]C[5,6a]C[6a])(NCH)(O)2	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(SNOO){1|Br<1>,1|C<3>,2|C<4>}	C[6a](C[6a]C[5,6a]S)(C[6a]C[6a]Br)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[5,6a]C[6a])(NCH)(O)2	119.9150	0.365	2	119.9150	0.133	2	119.9150	0.133	2	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O)2	115.7590	0.000	1	115.7590	0.000	1	115.7590	0.000	1	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]C)(H)	S(C[6a]C[6,6a]C[6a])(NCH)(O)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SNOO){1|Ga<6>,1|C<3>,1|C<4>,1|S<4>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6,6a]C[6a])(NCH)(O)2	118.9750	0.875	2	118.9750	0.766	2	118.9750	0.766	2	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(CCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCOO){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(H){2|C<3>}	S(C[6a]C[6a,6a]C[6a])(CCH)(O)2	117.5640	0.000	1	117.5640	0.000	1	117.5640	0.000	1	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	116.2113	0.748	4	115.9587	1.032	7	116.8462	2.288	17	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	116.4330	0.000	1	115.9587	1.032	7	116.8462	2.288	17	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	115.2165	1.712	2	115.9587	1.032	7	116.8462	2.288	17	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]C[6])(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]C[6])(H){1|H<1>,2|C<3>,2|C<4>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	117.3320	0.000	1	117.3320	0.000	1	116.8462	2.288	17	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(H){2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	116.9830	0.000	1	116.9830	0.000	1	116.8462	2.288	17	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(H){2|C<3>}	S(C[6a]C[6a,6a]C[6a])2(O)2	117.5791	1.856	7	117.5791	3.446	7	116.8462	2.288	17	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	117.3050	0.000	1	117.3050	0.000	1	116.8462	2.288	17	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]Br)(C[6a]C[6a,6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]Br)(C[6a]C[6a,6a]S)(H){3|C<3>}	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	116.8520	0.000	1	116.8520	0.000	1	116.8365	1.050	41	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a,6a]S)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a,6a]S)(H){3|C<3>}	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	117.0060	0.000	1	117.0060	0.000	1	116.8365	1.050	41	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a,6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a,6a]S)(H){3|C<3>}	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	115.6930	0.000	1	115.6930	0.000	1	116.8365	1.050	41	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	116.3520	0.000	1	116.5405	0.030	4	116.8365	1.050	41	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	116.6033	0.145	3	116.5405	0.030	4	116.8365	1.050	41	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){1|F<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	115.0220	0.559	2	116.4982	0.501	15	116.8365	1.050	41	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	116.7253	0.373	13	116.4982	0.501	15	116.8365	1.050	41	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(NCS)(O)2	117.6560	0.000	1	117.6560	0.000	1	116.8365	1.050	41	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O)2	116.7775	0.415	2	116.7775	0.172	2	116.8365	1.050	41	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	116.4201	0.655	10	116.4201	0.429	10	116.8365	1.050	41	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(NHN)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(NHN)(O)2	116.5540	0.000	1	116.5540	0.000	1	116.8365	1.050	41	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	118.9363	0.507	3	118.9363	0.257	3	116.8365	1.050	41	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a,6a]C[6a])(NHH)(O)2	119.5920	0.000	1	119.5920	0.000	1	116.8365	1.050	41	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(NHN)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a,6a]C[6a])(NHN)(O)2	118.7420	0.000	1	118.7420	0.000	1	116.8365	1.050	41	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5]OO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	115.7248	0.515	4	115.7248	0.265	4	116.3653	1.333	6	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[5]OO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	117.6465	0.972	2	117.6465	0.945	2	116.3653	1.333	6	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5a]OO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O)2	114.9590	0.000	1	114.9590	0.000	1	115.9593	3.267	3	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5a]OO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)2	114.8730	0.000	1	114.8730	0.000	1	115.9593	3.267	3	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[5a]OO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(O)2	118.0460	0.000	1	118.0460	0.000	1	115.9593	3.267	3	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(SN[6]OO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6,6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6,6a]H)(H){3|C<3>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	116.3960	0.000	1	116.3960	0.000	1	117.6648	0.543	12	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[6]OO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	116.6440	0.000	1	116.6440	0.000	1	117.6648	0.543	12	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	118.2510	0.398	5	118.2510	0.158	5	117.6648	0.543	12	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[6]OO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	117.5364	0.470	5	117.5364	0.221	5	117.6648	0.543	12	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[5,6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SNOO)	C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]S)(H)	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>}	C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NHH)(O)2	118.2350	0.000	1	118.2350	0.000	1	119.4803	1.179	3	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[5,6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SNOO)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]S)(H)	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>}	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]S)(H){1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(NHH)(O)2	120.1030	0.177	2	120.1030	0.031	2	119.4803	1.179	3	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[5,6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SN[5]OO)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]S)(H)	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>}	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.4775	0.139	2	119.1407	0.350	3	119.1407	0.350	3	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[5,6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SN[5]OO)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]S)(H)	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>}	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.4670	0.000	1	119.1407	0.350	3	119.1407	0.350	3	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]S)(H){1|C<4>,1|H<1>,3|C<3>}	S(C[6a]C[6a]2)2(O)2	118.8250	0.000	1	118.8250	0.000	1	118.8250	0.000	1	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SNOO)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SNOO){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,2|C<3>}	S(C[6a]C[6a]2)(NCH)(O)2	119.6205	0.467	2	119.6205	0.218	2	119.6205	0.218	2	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SN[5]OO)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.7880	0.000	1	118.7880	0.000	1	118.7880	0.000	1	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]2)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6,6a]C[6,6a]2)(C[6a]C[6a]S)(H){1|C<4>,1|H<1>,3|C<3>}	S(C[6a]C[6a]2)2(O)2	119.8040	1.078	2	119.8040	1.161	2	120.2585	0.668	4	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]S)(H){1|H<1>,1|N<3>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	120.8070	0.000	1	120.8070	0.000	1	120.2585	0.668	4	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]S)(H){1|H<1>,1|N<3>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	120.6190	0.000	1	120.6190	0.000	1	120.2585	0.668	4	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(SNOO)	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,2|N<3>,2|O<1>}	S(C[6a]C[6a]2)(NHH)(O)2	115.6040	0.000	1	115.6040	0.000	1	118.0445	0.734	26	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO)	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|N<2>,1|N<3>,2|O<1>}	S(C[6a]C[6a]2)(NHH)(O)2	117.7821	0.533	8	118.1562	0.523	23	118.0445	0.734	26	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO)	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,2|N<2>,2|O<1>}	S(C[6a]C[6a]2)(NHH)(O)2	118.1230	0.000	1	118.1562	0.523	23	118.0445	0.734	26	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO)	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,2|N<3>,2|O<1>}	S(C[6a]C[6a]2)(NHH)(O)2	118.3724	0.772	14	118.1562	0.523	23	118.0445	0.734	26	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SNOO)	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NCC)(O)2	117.9805	0.773	2	117.9805	0.597	2	118.0445	0.734	26	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CCH)(O)2	119.9050	0.000	1	119.9050	0.000	1	119.9050	0.000	1	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]S)(H){1|H<1>,4|C<3>}	S(C[6a]C[6a]2)2(O)2	117.8780	0.000	1	117.8780	0.000	1	118.7483	4.314	3	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)2(O)2	121.1190	0.000	1	121.1190	0.000	1	118.7483	4.314	3	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,3|C<3>}	S(C[6a]C[6a]2)2(O)2	117.2480	0.000	1	117.2480	0.000	1	118.7483	4.314	3	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NCC)(O)2	119.1360	0.000	1	119.1360	0.000	1	119.1726	0.124	8	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NCH)(O)2	119.8200	0.000	1	119.8200	0.000	1	119.1726	0.124	8	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[3]C)(O)2	119.1350	0.000	1	119.1350	0.000	1	119.1726	0.124	8	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.2283	0.217	3	119.2283	0.047	3	119.1726	0.124	8	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(SNOO){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){1|H<1>,1|O<2>,3|C<3>}	S(C[6a]C[6a]2)(NCH)(O)2	118.8025	0.260	2	118.8025	0.067	2	119.1726	0.124	8	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SN[5]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2040	0.000	1	119.2040	0.000	1	119.2040	0.000	1	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SN[6]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6540	0.000	1	118.6540	0.000	1	118.6540	0.000	1	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	116.3812	0.720	6	116.3812	0.519	6	116.3972	0.506	8	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O){1|H<1>,1|N<3>,3|C<3>}	S(C[6a]C[6a]2)2(O)2	116.4455	0.969	2	116.4455	0.940	2	116.3972	0.506	8	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Br-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br){1|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.1745	0.463	2	124.1745	0.215	2	124.1745	0.215	2	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(Br)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(Br){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCC)(O)2	124.6070	0.000	1	124.6070	0.000	1	124.4290	0.119	3	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.6480	0.000	1	124.6480	0.000	1	124.4290	0.119	3	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	124.0320	0.000	1	124.0320	0.000	1	124.4290	0.119	3	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCC)(O)2	123.2355	0.370	2	123.2355	0.137	2	123.2355	0.137	2	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NHH)(O)2	124.0100	0.058	2	123.6200	0.548	23	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(SNOO)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NHH)(O)2	123.5829	0.765	21	123.6200	0.548	23	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	122.7430	0.000	1	122.7430	0.000	1	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.1118	1.109	4	123.1118	1.229	4	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	122.7020	0.000	1	122.7020	0.000	1	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCC)(O)2	123.5192	0.458	4	123.5192	0.210	4	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	123.7940	0.000	1	123.1873	0.189	21	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	123.3575	0.262	2	123.1873	0.189	21	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	123.1618	0.369	16	123.1873	0.189	21	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	122.1810	0.000	1	123.1873	0.189	21	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	123.6540	0.000	1	123.1873	0.189	21	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	124.6080	0.000	1	124.6080	0.000	1	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	123.0980	0.000	1	123.0980	0.000	1	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.7210	0.000	1	123.3074	0.348	18	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.3416	0.633	14	123.3074	0.348	18	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.3437	0.412	3	123.3074	0.348	18	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	122.0270	0.000	1	123.5757	0.703	32	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	122.7943	1.152	4	123.5757	0.703	32	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NHH)(O)2	123.7630	0.380	2	123.5757	0.703	32	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NHH)(O)2	123.7840	0.765	21	123.5757	0.703	32	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	123.5572	0.234	4	123.5757	0.703	32	123.4323	0.513	106	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.8130	1.567	2	123.8130	2.455	2	123.8130	2.455	2	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:F-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F){1|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.4990	0.629	3	121.4990	0.396	3	121.4990	0.396	3	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	121.0885	0.885	2	121.0885	0.783	2	121.4426	5.625	10	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]F)2(SNOO)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F)	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>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F){1|C<3>,2|F<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	121.2912	2.686	6	121.2912	7.213	6	121.4426	5.625	10	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]F)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F){1|C<3>,2|F<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.2510	3.476	2	122.2510	12.084	2	121.4426	5.625	10	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	122.0390	0.000	1	122.0390	0.000	1	122.0390	0.000	1	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5,6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	119.7305	0.859	2	119.5572	0.635	4	119.5572	0.635	4	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5,6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	119.3840	1.022	2	119.5572	0.635	4	119.5572	0.635	4	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.0935	0.483	2	119.0935	0.233	2	119.5442	0.531	18	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	119.1675	0.705	2	119.6780	0.635	12	119.5442	0.531	18	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	119.8109	0.901	8	119.6780	0.635	12	119.5442	0.531	18	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	119.6570	0.383	2	119.6780	0.635	12	119.5442	0.531	18	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5]N[5])(C[6a]C[6a]2)(O)2	119.7095	0.773	2	119.7095	0.597	2	119.5442	0.531	18	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5]S[5])(C[6a]C[6a]2)(O)2	119.0265	0.040	2	119.0265	0.002	2	119.5442	0.531	18	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	116.4930	0.587	2	116.4930	0.344	2	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	115.8405	0.332	2	115.8405	0.110	2	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	116.1420	0.000	1	116.1420	0.000	1	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)2	115.0380	0.000	1	115.0380	0.000	1	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.7267	0.514	3	119.7267	0.264	3	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	118.6651	1.065	9	118.6651	1.135	9	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	118.9553	0.208	3	118.9553	0.043	3	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	118.6365	0.268	4	118.6365	0.072	4	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	119.2575	0.425	2	119.2575	0.181	2	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	119.7570	1.346	2	119.7570	1.813	2	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.7760	1.117	9	119.4768	0.354	136	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.2242	0.119	4	119.4768	0.354	136	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.6578	0.450	12	119.4768	0.354	136	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.6913	0.472	30	119.4768	0.354	136	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.3951	0.439	28	119.4768	0.354	136	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.2907	0.588	44	119.4768	0.354	136	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.5405	0.927	6	119.4768	0.354	136	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.4090	0.237	3	119.4768	0.354	136	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	119.7562	0.775	24	119.6085	0.784	50	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	119.4721	0.971	26	119.6085	0.784	50	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	119.5974	0.640	24	119.6258	0.396	26	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	119.9670	0.484	2	119.6258	0.396	26	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	119.4725	0.091	2	119.3170	0.190	4	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	119.1615	0.681	2	119.3170	0.190	4	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)2	118.5200	0.526	2	118.5200	0.277	2	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.4163	0.162	4	119.4163	0.026	4	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	119.2660	0.837	2	119.3535	0.257	4	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	119.4410	0.197	2	119.3535	0.257	4	119.3779	0.772	255	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	119.6093	1.451	4	119.6093	2.106	4	119.5579	1.372	16	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	119.5091	1.086	10	119.5091	1.179	10	119.5579	1.372	16	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	119.6990	1.891	2	119.6990	3.575	2	119.5579	1.372	16	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CCH)(O)2	118.5200	0.000	1	118.5200	0.000	1	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CCH)(O)2	117.8380	0.000	1	117.8380	0.000	1	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){2|Cl<1>,1|C<3>}	S(C[6a]C[6a]2)(CCC)(O)2	117.8945	0.248	2	117.8945	0.062	2	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|Br<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCH)(O)2	118.8680	0.000	1	118.8680	0.000	1	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCC)(O)2	119.6643	0.794	30	119.4728	0.470	110	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCC)(O)2	119.4009	0.631	80	119.4728	0.470	110	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|Br<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCH)(O)2	119.1440	0.000	1	119.6162	0.321	95	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCH)(O)2	119.6351	0.348	10	119.6162	0.321	95	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCH)(O)2	119.8253	0.597	36	119.6162	0.321	95	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(CCH)(O)2	119.3268	0.433	4	119.6162	0.321	95	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CCH)(O)2	119.9928	0.434	4	119.6162	0.321	95	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCH)(O)2	119.3671	0.562	32	119.6162	0.321	95	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCH)(O)2	119.6631	0.376	8	119.6162	0.321	95	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCN)(O)2	119.4455	1.681	2	119.4966	0.844	14	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CCN)(O)2	119.8550	0.609	6	119.4966	0.844	14	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCN)(O)2	119.1553	0.982	6	119.4966	0.844	14	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCS)(O)2	119.6600	0.515	4	119.3214	0.834	8	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCS)(O)2	118.9827	1.173	4	119.3214	0.834	8	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[3]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[3]C)(O)2	119.7925	0.855	2	119.7925	0.731	2	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[5]H)(O)2	119.7622	1.047	6	119.5704	0.484	32	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(CC[5]H)(O)2	119.3875	1.008	4	119.5704	0.484	32	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[5]H)(O)2	120.1105	0.365	4	119.5704	0.484	32	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]H)(O)2	119.4271	0.496	18	119.5704	0.484	32	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6]C)(O)2	119.6150	0.994	2	119.6150	0.988	2	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6]H)(O)2	119.4645	0.570	6	119.4645	0.325	6	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]C)(O)2	119.0078	0.914	4	119.4885	0.373	46	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]C)(O)2	119.6712	0.523	20	119.4885	0.373	46	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]C)(O)2	119.3700	0.607	20	119.4885	0.373	46	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]C)(O)2	119.8090	0.165	2	119.4885	0.373	46	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]N)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]N)(O)2	119.6590	0.905	2	119.6590	0.819	2	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCoC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCoC)(O)2	119.0580	1.704	2	119.0580	2.904	2	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CN[6]S)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CN[6]S)(O)2	119.4857	2.216	4	119.4857	4.910	4	119.5054	0.500	328	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	119.4483	0.632	8	119.4825	0.361	34	119.4825	0.361	34	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	119.5555	0.534	2	119.4825	0.361	34	119.4825	0.361	34	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	119.4878	0.620	24	119.4825	0.361	34	119.4825	0.361	34	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	111.9830	0.000	1	111.9830	0.000	1	119.4729	1.693	70	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	116.7990	0.000	1	116.5215	0.154	2	119.4729	1.693	70	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	116.2440	0.000	1	116.5215	0.154	2	119.4729	1.693	70	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	119.6798	0.669	24	119.6728	0.613	67	119.4729	1.693	70	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	120.0304	0.835	20	119.6728	0.613	67	119.4729	1.693	70	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	119.3166	0.739	21	119.6728	0.613	67	119.4729	1.693	70	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	119.7535	0.863	2	119.6728	0.613	67	119.4729	1.693	70	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:F-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]FO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)2(F)(O)	118.3495	2.122	2	118.2943	2.747	4	118.2943	2.747	4	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:F-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]FO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(F)(O)	118.2390	1.930	2	118.2943	2.747	4	118.2943	2.747	4	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	118.9470	0.000	1	118.9470	0.000	1	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	118.8150	0.000	1	118.8150	0.000	1	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2(O)2	118.1400	0.000	1	118.3983	1.337	3	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)2(O)2	118.5275	1.604	2	118.3983	1.337	3	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]S)(H){3|C<3>}	S(C[6a]C[6a]2)2(O)2	115.2840	0.539	2	115.2840	0.290	2	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	117.9445	2.975	2	117.9445	8.849	2	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]S)(H){1|N<3>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	117.0660	0.000	1	117.0660	0.000	1	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	115.7780	0.000	1	115.7780	0.000	1	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)2(O)2	116.5610	0.266	2	116.3620	0.154	3	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|S<4>}	S(C[6a]C[6a]2)2(O)2	115.9640	0.000	1	116.3620	0.154	3	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	117.0405	0.019	2	115.9666	7.344	10	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)2(O)2	113.9490	2.459	4	115.9666	7.344	10	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<4>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	116.7840	0.000	1	115.9666	7.344	10	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	117.6683	3.163	3	115.9666	7.344	10	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	118.8270	0.000	1	118.8270	0.000	1	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)2(O)2	117.9190	0.198	2	117.3564	0.343	7	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2(O)2	117.1538	0.612	4	117.3564	0.343	7	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|N<3>}	S(C[6a]C[6a]2)2(O)2	117.0420	0.000	1	117.3564	0.343	7	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2(O)2	118.0690	1.054	2	118.0690	1.110	2	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2(O)2	117.2970	0.000	1	117.2970	0.000	1	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2(O)2	113.1680	0.000	1	115.7393	1.637	6	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2(O)2	116.2360	0.000	1	115.7393	1.637	6	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2(O)2	116.2580	0.288	4	115.7393	1.637	6	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,2|O<2>}	S(C[6a]C[6a]2)2(O)2	118.6000	0.000	1	118.6000	0.000	1	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|O<2>}	S(C[6a]C[6a]2)2(O)2	119.4940	0.000	1	119.0240	0.442	2	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2(O)2	118.5540	0.000	1	119.0240	0.442	2	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]OO)	C[6a](C[6a]C[6a]S)2(H)	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>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,2|S<4>}	S(C[6a]C[6a]2)2(O)2	114.3680	0.688	4	114.3680	0.474	4	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,1|N<3>}	S(C[6a]C[6a]2)2(O)2	121.0965	0.036	2	121.0965	0.001	2	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H){1|N<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	118.6217	0.309	3	118.6217	0.095	3	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2(O)2	119.8903	1.130	4	119.8903	1.276	4	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)2(O)2	119.3500	0.000	1	119.2133	0.187	4	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	119.7540	0.000	1	119.2133	0.187	4	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	118.8745	0.142	2	119.2133	0.187	4	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)2(O)2	119.0680	0.000	1	118.7783	0.078	3	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	118.6335	0.176	2	118.7783	0.078	3	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)2	119.3450	3.722	2	119.5065	3.048	6	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)2	119.5872	0.660	4	119.5065	3.048	6	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O)2	119.5735	0.412	2	119.5735	0.170	2	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	119.6277	1.257	21	119.6132	1.467	29	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	119.2880	0.846	2	119.6132	1.467	29	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	119.9360	0.308	2	119.6132	1.467	29	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	119.5388	1.653	4	119.6132	1.467	29	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	119.3863	0.500	6	119.3863	0.250	6	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)2(O)2	120.2690	0.000	1	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	118.9610	0.000	1	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)2(O)2	119.3010	0.000	1	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	118.9890	0.000	1	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	119.3720	0.000	1	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2(O)2	120.4133	0.976	4	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	119.3455	0.608	14	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2(O)2	119.6902	0.591	12	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2(O)2	119.4400	0.000	1	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)2(O)2	119.6349	0.771	76	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)2(O)2	119.4295	0.047	2	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)2(O)2	119.8258	0.547	6	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2(O)2	119.8960	0.834	115	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<4>}	S(C[6a]C[6a]2)2(O)2	119.4415	0.728	24	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2(O)2	119.8591	0.707	41	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)2(O)2	119.4019	0.697	8	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	119.2216	1.118	69	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2(O)2	119.5649	0.746	16	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	119.5918	0.591	31	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	119.7267	0.284	3	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	120.3060	0.027	2	119.6403	0.715	429	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	119.4308	0.566	4	119.4113	0.206	6	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	119.3725	0.252	2	119.4113	0.206	6	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]I)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]I)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	119.3770	0.000	1	119.3770	0.000	1	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	119.4460	0.000	1	118.8130	0.565	18	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2(O)2	119.2203	0.937	4	118.8130	0.565	18	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	118.6390	0.678	13	118.8130	0.565	18	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)2(O)2	118.8980	0.000	1	118.8980	0.000	1	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	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>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2(O)2	119.7630	0.356	2	119.7630	0.127	2	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2(O)2	116.6183	0.253	3	116.6183	0.064	3	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2(O)2	117.0066	0.448	5	117.0066	0.201	5	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,1|N<3>}	S(C[6a]C[6a]2)2(O)2	118.7810	0.000	1	118.7810	0.000	1	119.3153	1.728	573	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NHH)(O)2	119.8250	0.000	1	119.8250	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[5,6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[5,6a]N)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NHH)(O)2	117.5935	0.291	2	117.5935	0.084	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SNOO){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NCH)(O)2	118.5995	0.424	2	118.5995	0.179	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NHH)(O)2	117.4570	0.820	2	117.4570	0.673	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NCC)(O)2	119.8780	0.269	2	119.8780	0.072	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NCC)(O)2	119.1750	0.000	1	119.1750	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NCH)(O)2	119.4400	0.000	1	119.4400	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[3]C)(O)2	119.2840	0.000	1	119.2840	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.0083	0.049	3	119.0083	0.002	3	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NCC)(O)2	117.7330	0.000	1	117.7330	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NCH)(O)2	117.9857	0.421	4	117.9857	0.177	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NHH)(O)2	116.0800	0.380	2	116.0800	0.145	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NCC)(O)2	115.3980	0.000	1	115.3980	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	117.1850	0.000	1	117.1850	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	117.1250	0.000	1	117.1250	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	116.2015	0.375	2	116.2015	0.141	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NCS)(O)2	116.9133	0.296	3	116.9133	0.088	3	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[3]S)(O)2	116.2850	0.406	2	116.2850	0.165	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	116.3420	0.000	1	116.3420	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHS)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NHS)(O)2	116.6940	0.000	1	116.6940	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.8600	0.000	1	118.8600	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NCC)(O)2	116.8510	0.000	1	116.8510	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	116.3202	0.806	21	116.5610	0.905	26	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NCH)(O)2	117.5310	0.595	2	116.5610	0.905	26	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NCH)(O)2	117.5993	1.208	3	116.5610	0.905	26	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	117.3460	0.000	1	117.3460	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	115.5270	0.000	1	116.6209	0.505	37	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	116.6799	0.743	19	116.6209	0.505	37	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|C<4>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	116.6193	0.660	17	116.6209	0.505	37	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	116.8947	0.249	3	117.7133	1.072	18	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|N<3>}	S(C[6a]C[6a]2)(NHH)(O)2	116.0720	0.000	1	117.7133	1.072	18	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NHH)(O)2	118.0059	0.969	14	117.7133	1.072	18	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NCH)(O)2	114.2440	0.000	1	114.2440	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	116.0370	0.656	2	116.2428	0.511	5	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NHH)(O)2	116.3800	0.858	3	116.2428	0.511	5	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|O<2>}	S(C[6a]C[6a]2)(NCH)(O)2	115.4330	0.000	1	115.4330	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]S)2(H)	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>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NHH)(O)2	117.6620	2.065	2	117.6620	4.263	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<4>,2|C<3>}	S(C[6a]C[6a]2)(NCC)(O)2	120.2800	0.000	1	120.2800	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[3]C)(O)2	118.9070	0.000	1	118.9070	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NHH)(O)2	117.7840	0.838	4	117.7840	0.703	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	116.4300	0.000	1	116.4300	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	117.5290	0.166	4	118.3863	0.486	27	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|N<2>}	S(C[6a]C[6a]2)(NHH)(O)2	118.1965	0.426	2	118.3863	0.486	27	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|N<3>}	S(C[6a]C[6a]2)(NHH)(O)2	118.5676	0.659	21	118.3863	0.486	27	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]S)(H){1|Cl<1>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(NHH)(O)2	117.8500	0.000	1	117.8500	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NCC)(O)2	117.1188	0.227	4	117.1188	0.051	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	116.7410	0.000	1	116.7410	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	116.7650	0.000	1	116.7650	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	117.9030	0.000	1	117.9030	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	117.4373	0.441	3	117.4373	0.195	3	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	117.3714	0.468	16	117.4629	0.348	17	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){2|Cl<1>,1|C<3>}	S(C[6a]C[6a]2)(NCH)(O)2	118.9270	0.000	1	117.4629	0.348	17	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	117.0090	0.000	1	117.0090	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	118.1550	0.000	1	117.7786	0.465	19	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){2|Cl<1>,1|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	117.9328	0.631	14	117.7786	0.465	19	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	117.1450	0.610	4	117.7786	0.465	19	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	118.2343	1.208	4	118.2343	1.460	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	116.4180	0.413	2	116.4180	0.171	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]S)2(H)	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>}	C[6a](C[6a]C[6a]S)2(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	117.0410	0.000	1	117.0410	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	120.2960	0.829	2	120.2960	0.687	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|I<1>}	S(C[6a]C[6a]2)(NCH)(O)2	116.4070	0.000	1	117.3350	1.344	5	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|I<3>}	S(C[6a]C[6a]2)(NCH)(O)2	117.5670	1.197	4	117.3350	1.344	5	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|I<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	116.9190	0.325	2	116.9190	0.106	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NCC)(O)2	118.2197	1.155	12	118.2197	1.334	12	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|N<3>}	S(C[6a]C[6a]2)(NCH)(O)2	118.2700	0.016	2	117.8904	1.728	62	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|N<3>}	S(C[6a]C[6a]2)(NCH)(O)2	119.1860	0.000	1	117.8904	1.728	62	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NCH)(O)2	114.3210	0.000	1	117.8904	1.728	62	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NCH)(O)2	117.9165	1.261	58	117.8904	1.728	62	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NCO)(O)2	115.8810	0.000	1	115.8810	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NCS)(O)2	115.8465	0.469	4	115.8465	0.220	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	117.8920	0.000	1	117.8920	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	119.5850	1.520	2	119.5850	2.311	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	116.8255	0.394	2	116.8255	0.155	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	117.7218	0.138	4	117.7218	0.019	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	119.3585	2.119	2	119.3585	4.491	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	117.9827	1.215	8	117.9827	1.477	8	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	120.2950	0.000	1	120.2950	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	118.5380	0.000	1	118.0215	0.925	15	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	117.9846	0.987	14	118.0215	0.925	15	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	118.4793	1.318	3	118.4793	1.737	3	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|N<3>}	S(C[6a]C[6a]2)(NHH)(O)2	117.3460	0.000	1	116.8420	0.764	3	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NHH)(O)2	116.5900	1.071	2	116.8420	0.764	3	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NHN)(O)2	119.3000	0.000	1	119.3000	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NSS)(O)2	118.4060	0.000	1	118.4060	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NCH)(O)2	117.4250	0.242	2	117.4250	0.058	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NCH)(O)2	117.8750	0.366	2	118.7061	0.501	7	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(NCH)(O)2	118.6920	0.000	1	118.7061	0.501	7	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,1|C<4>,1|S<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NCH)(O)2	118.9780	0.421	2	118.7061	0.501	7	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NCH)(O)2	119.2725	0.723	2	118.7061	0.501	7	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NHH)(O)2	118.8495	0.913	2	118.8495	0.833	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|O<2>}	S(C[6a]C[6a]2)(NCC)(O)2	118.8520	0.000	1	118.7915	0.007	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|O<2>}	S(C[6a]C[6a]2)(NCC)(O)2	118.7310	0.000	1	118.7915	0.007	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|O<2>}	S(C[6a]C[6a]2)(NCH)(O)2	120.0670	0.000	1	120.1315	0.008	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NCH)(O)2	120.1960	0.000	1	120.1315	0.008	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|O<2>}	S(C[6a]C[6a]2)(NC[3]C)(O)2	119.9500	0.000	1	119.9500	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	118.6830	0.000	1	118.6830	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	121.9650	0.000	1	121.9650	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NHH)(O)2	119.5600	0.095	3	119.5600	0.009	3	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	117.8520	0.040	2	117.8520	0.002	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|S<2>}	S(C[6a]C[6a]2)(NCC)(O)2	116.8820	0.000	1	116.8820	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(SNOO){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<4>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NCH)(O)2	116.6760	0.000	1	116.6760	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SNOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SNOO){2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H){2|H<1>,3|N<2>}	S(C[6a]C[6a]2)(NCH)(O)2	121.5550	0.000	1	121.5550	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|N<2>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	120.5270	0.000	1	120.5270	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H){1|O<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	118.8260	0.000	1	118.8260	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	119.2625	0.087	2	118.9310	0.333	3	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	118.2680	0.000	1	118.9310	0.333	3	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	119.2710	0.000	1	119.2710	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.0545	0.359	2	119.0545	0.129	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	119.6970	0.000	1	118.8993	0.780	3	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	118.5005	0.779	2	118.8993	0.780	3	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHN)(O)2	118.1455	0.097	2	118.1455	0.009	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	119.1420	0.000	1	119.1420	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	119.9030	0.000	1	119.8000	2.366	3	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){2|Cl<1>,1|C<3>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NHH)(O)2	119.7485	2.172	2	119.8000	2.366	3	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|F<1>,1|H<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	118.5930	0.000	1	118.5930	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|F<1>,1|H<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	118.5200	0.000	1	118.5200	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	118.6955	0.821	4	118.6955	0.674	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NBH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NBH)(O)2	119.7455	0.787	2	119.5395	0.468	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NBH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NBH)(O)2	119.3335	0.784	2	119.5395	0.468	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NCC)(O)2	119.7730	0.000	1	119.7905	0.499	642	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NCC)(O)2	119.7261	0.689	16	119.7905	0.499	642	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NCC)(O)2	120.0710	3.215	2	119.7905	0.499	642	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NCC)(O)2	119.8253	0.700	551	119.7905	0.499	642	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(NCC)(O)2	119.6305	0.412	2	119.7905	0.499	642	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NCC)(O)2	119.4809	0.789	24	119.7905	0.499	642	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NCC)(O)2	119.8385	0.379	6	119.7905	0.499	642	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCC)(O)2	119.4168	0.441	26	119.7905	0.499	642	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NCC)(O)2	119.6846	0.667	14	119.7905	0.499	642	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	119.4523	0.331	3	119.7705	0.758	1162	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|S<4>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NCH)(O)2	120.2795	0.586	2	119.7705	0.758	1162	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	119.5697	1.009	26	119.7705	0.758	1162	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	119.8277	0.897	838	119.7705	0.758	1162	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NCH)(O)2	119.6347	0.508	4	119.7705	0.758	1162	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NCH)(O)2	119.6479	0.748	58	119.7705	0.758	1162	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NCH)(O)2	119.9894	0.642	16	119.7705	0.758	1162	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	119.4350	0.587	77	119.7705	0.758	1162	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	119.7591	0.873	104	119.7705	0.758	1162	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NCH)(O)2	119.3947	0.719	32	119.7705	0.758	1162	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	119.6360	0.000	1	119.7705	0.758	1162	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	120.3180	0.000	1	119.7705	0.758	1162	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NCN)(O)2	119.6204	0.591	22	119.6204	0.349	22	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCO)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NCO)(O)2	119.4280	0.682	2	119.4280	0.465	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCS)(O)2	119.0525	1.350	4	119.3814	0.616	175	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NCS)(O)2	119.5224	0.843	57	119.3814	0.616	175	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NCS)(O)2	118.7925	0.303	2	119.3814	0.616	175	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCS)(O)2	119.3318	0.731	112	119.3814	0.616	175	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[3]C)(O)2	119.6407	0.419	6	119.6407	0.175	6	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	119.3180	0.000	1	119.6517	0.475	45	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	119.5360	0.406	4	119.6517	0.475	45	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	119.6805	0.757	10	119.6517	0.475	45	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	119.4885	0.257	2	119.6517	0.475	45	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	119.7499	0.725	18	119.6517	0.475	45	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	119.7360	0.318	2	119.6517	0.475	45	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	119.4693	1.278	4	119.6517	0.475	45	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	119.5583	0.477	4	119.6517	0.475	45	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[3x6]S)(O)2	119.3588	1.177	4	119.3588	1.384	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[4]C)(O)2	119.8312	1.228	8	119.8476	1.216	10	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[4]C)(O)2	119.9130	0.605	2	119.8476	1.216	10	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[4]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[4]H)(O)2	120.1567	0.563	14	120.0651	0.432	18	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[4]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[4]H)(O)2	119.7443	0.946	4	120.0651	0.432	18	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	119.5305	0.234	2	119.2242	0.087	6	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	119.0710	0.179	4	119.2242	0.087	6	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	119.6924	0.874	8	119.6924	0.764	8	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	119.6929	0.609	27	119.6609	0.423	29	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	119.2280	1.344	2	119.6609	0.423	29	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	119.8820	0.669	99	119.8641	0.441	105	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	119.5220	0.646	4	119.8641	0.441	105	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	119.6605	0.361	2	119.8641	0.441	105	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[5]N)(O)2	119.8555	0.037	2	119.8555	0.001	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[5]S)(O)2	119.3785	0.827	4	119.3785	0.683	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	119.6985	0.567	57	119.6767	0.309	67	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	119.6395	0.383	2	119.6767	0.309	67	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	119.7940	0.820	2	119.6767	0.309	67	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	119.6377	0.456	4	119.6767	0.309	67	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	119.0545	0.279	2	119.6767	0.309	67	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a]C[6])(O)2	119.5825	0.391	2	119.5825	0.153	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a]C[6a])(O)2	119.5965	0.299	2	119.5965	0.089	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|F<1>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	120.8040	0.000	1	119.7858	0.532	125	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	120.1685	0.421	2	119.7858	0.532	125	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	119.7327	0.616	60	119.7858	0.532	125	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	119.9359	0.803	10	119.7858	0.532	125	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	119.8729	0.744	26	119.7858	0.532	125	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<4>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	119.5613	0.978	16	119.7858	0.532	125	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	120.0323	0.773	4	119.7858	0.532	125	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	120.1510	2.061	2	119.7858	0.532	125	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	119.6260	0.216	2	119.7858	0.532	125	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	119.7005	0.005	2	119.7858	0.532	125	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a]S)(O)2	119.6796	0.669	24	119.4815	0.435	35	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[5a]S)(O)2	119.0494	0.387	11	119.4815	0.435	35	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6,6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6,6]H)(O)2	119.8710	0.481	2	119.8710	0.231	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	119.9815	0.760	64	119.8873	0.510	88	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	119.7605	0.397	2	119.8873	0.510	88	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	119.1820	0.541	8	119.8873	0.510	88	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	119.8781	0.299	14	119.8873	0.510	88	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6]Ca)(O)2	120.3098	1.691	4	120.3098	2.861	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6]Cu)(O)2	119.7670	1.625	4	119.7670	2.640	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	119.6295	0.494	4	119.7825	0.930	166	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	119.8649	0.922	118	119.7825	0.930	166	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	119.5330	1.173	28	119.7825	0.930	166	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	120.6013	0.892	4	119.7825	0.930	166	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	119.1270	0.805	8	119.7825	0.930	166	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	119.7430	0.361	4	119.7825	0.930	166	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6]Rh)(O)2	119.8240	1.157	2	119.8240	1.338	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6]S)(O)2	119.5230	1.006	4	119.4028	0.862	39	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]S)(O)2	119.3890	0.934	35	119.4028	0.862	39	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]2)(O)2	119.8295	0.726	6	119.8295	0.527	6	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]B)(O)2	119.6425	1.330	2	119.6425	1.769	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.7851	0.650	243	119.7617	0.414	285	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.3753	0.704	10	119.7617	0.414	285	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	120.3765	0.066	2	119.7617	0.414	285	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.6205	0.453	26	119.7617	0.414	285	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.9147	0.943	4	119.7617	0.414	285	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]C[4])(O)2	119.8877	0.690	4	119.8877	0.477	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]C[5])(O)2	119.6407	0.792	8	119.6407	0.627	8	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	119.8606	0.543	8	119.7038	0.376	10	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	119.0765	0.583	2	119.7038	0.376	10	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]Co)(O)2	119.7990	1.247	4	119.7990	1.554	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|F<1>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.6370	0.000	1	119.7643	0.672	1006	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.5240	0.000	1	119.7643	0.672	1006	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	118.6757	0.792	6	119.7643	0.672	1006	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|S<4>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	120.0100	0.475	5	119.7643	0.672	1006	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.5478	1.027	26	119.7643	0.672	1006	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.1491	1.140	10	119.7643	0.672	1006	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.8322	0.744	367	119.7643	0.672	1006	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.4654	0.482	18	119.7643	0.672	1006	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|I<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.2857	0.725	12	119.7643	0.672	1006	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.9947	0.915	16	119.7643	0.672	1006	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.9057	0.906	304	119.7643	0.672	1006	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<4>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.3020	0.673	4	119.7643	0.672	1006	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.9762	0.593	38	119.7643	0.672	1006	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.4839	0.738	146	119.7643	0.672	1006	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.6283	0.554	46	119.7643	0.672	1006	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	120.2510	1.628	2	119.7643	0.672	1006	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Se<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.0298	1.466	4	119.7643	0.672	1006	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a]Ir)(O)2	120.0995	1.538	2	119.5523	1.345	12	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]Ir)(O)2	119.4428	1.141	10	119.5523	1.345	12	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]N[6])(O)2	119.2525	0.325	2	119.2525	0.105	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]Pd)(O)2	120.5355	1.176	6	120.5355	1.383	6	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]Rh)(O)2	119.7202	1.466	14	119.7202	2.148	14	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]Ru)(O)2	119.6843	1.004	6	119.7041	1.306	8	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]Ru)(O)2	119.7635	2.023	2	119.7041	1.306	8	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	118.7010	0.000	1	119.3703	1.278	53	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	119.5758	0.766	32	119.3703	1.278	53	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	119.4125	0.956	4	119.3703	1.278	53	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	119.7440	0.509	4	119.3703	1.278	53	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	118.7397	1.849	12	119.3703	1.278	53	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]Zn)(O)2	120.1495	1.146	4	120.1495	1.314	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCl2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NCl2)(O)2	119.2045	0.613	2	119.2045	0.376	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NClC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NClC)(O)2	119.4405	0.257	2	119.2940	0.182	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NClC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NClC)(O)2	119.1475	0.627	2	119.2940	0.182	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCuC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NCuC)(O)2	120.2310	0.273	2	120.2310	0.074	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	119.8180	0.000	1	119.7117	0.603	209	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	119.7780	0.676	2	119.7117	0.603	209	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NHH)(O)2	119.9940	0.000	1	119.7117	0.603	209	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	119.5990	0.298	2	119.7117	0.603	209	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	119.8067	0.749	30	119.7117	0.603	209	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NHH)(O)2	119.7929	0.794	14	119.7117	0.603	209	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NHH)(O)2	119.7642	0.755	100	119.7117	0.603	209	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<4>}	S(C[6a]C[6a]2)(NHH)(O)2	119.5779	1.021	14	119.7117	0.603	209	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NHH)(O)2	119.7173	0.354	3	119.7117	0.603	209	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	119.5366	0.794	14	119.7117	0.603	209	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	119.7110	0.218	2	119.7117	0.603	209	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NHH)(O)2	119.4860	0.906	24	119.7117	0.603	209	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	119.3800	0.000	1	119.7117	0.603	209	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	120.2310	0.000	1	119.7117	0.603	209	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHN)(O)2	119.3770	0.583	2	119.6084	0.475	266	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHN)(O)2	120.2973	0.289	3	119.6084	0.475	266	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NHN)(O)2	119.5462	0.413	6	119.6084	0.475	266	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NHN)(O)2	119.6949	0.680	163	119.6084	0.475	266	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(NHN)(O)2	119.6670	0.511	2	119.6084	0.475	266	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NHN)(O)2	119.1982	0.280	6	119.6084	0.475	266	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NHN)(O)2	120.1515	0.156	2	119.6084	0.475	266	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHN)(O)2	119.3180	0.717	66	119.6084	0.475	266	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NHN)(O)2	119.9271	0.509	16	119.6084	0.475	266	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHO)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NHO)(O)2	120.1320	0.684	2	119.8877	0.527	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHO)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHO)(O)2	119.6435	0.936	2	119.8877	0.527	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHP)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NHP)(O)2	119.4700	0.260	2	119.4700	0.068	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(NHS)(O)2	119.2565	0.763	4	119.1784	0.575	14	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NHS)(O)2	119.0570	0.597	4	119.1784	0.575	14	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHS)(O)2	119.2073	0.957	6	119.1784	0.575	14	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NInC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NInC)(O)2	119.7920	0.744	8	119.7920	0.554	8	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NIrC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NIrC)(O)2	120.1292	0.964	8	119.9838	0.856	10	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NIrC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NIrC)(O)2	119.4020	0.595	2	119.9838	0.856	10	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NIrH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NIrH)(O)2	119.7392	0.412	4	119.7392	0.170	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NIrSi)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NIrSi)(O)2	120.1416	1.105	20	120.1416	1.222	20	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NN[4]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NN[4]H)(O)2	119.5265	0.496	2	119.5265	0.246	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NN[5,5]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NN[5,5]H)(O)2	119.8492	0.840	10	119.8492	0.705	10	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NN[5,6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NN[5,6]H)(O)2	119.5479	0.614	28	119.5479	0.377	28	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NN[5a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NN[5a]H)(O)2	119.9740	0.727	2	119.9740	0.528	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NN[5a]S)(O)2	119.5192	0.763	4	119.5192	0.582	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NN[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NN[6]H)(O)2	119.3450	0.499	7	119.5263	0.741	9	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NN[6]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NN[6]H)(O)2	120.1610	1.843	2	119.5263	0.741	9	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NN[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NN[6a]H)(O)2	119.1800	0.509	2	119.3275	0.842	6	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NN[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NN[6a]H)(O)2	119.4013	1.138	4	119.3275	0.842	6	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NOS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NOS)(O)2	119.9235	0.961	4	119.9235	0.924	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NOsC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NOsC)(O)2	120.2960	1.370	4	120.2960	1.878	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NPdC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NPdC)(O)2	120.1148	0.284	6	119.7210	0.648	10	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NPdC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NPdC)(O)2	119.1303	1.017	4	119.7210	0.648	10	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NRhC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NRhC)(O)2	120.0937	2.265	6	120.0937	5.130	6	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NRhH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NRhH)(O)2	120.1115	2.555	2	120.1115	6.527	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NRuC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NRuC)(O)2	119.8603	1.182	16	119.8442	1.257	18	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NRuC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NRuC)(O)2	119.7150	0.618	2	119.8442	1.257	18	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NRuN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NRuN)(O)2	119.5312	1.155	4	119.5312	1.335	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NSS)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NSS)(O)2	119.0446	0.709	12	119.0446	0.503	12	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NCC)(O)2	119.8300	0.000	1	119.8300	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	119.1257	0.060	3	119.1257	0.004	3	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	120.9140	0.000	1	119.3767	0.738	7	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.1205	0.578	6	119.3767	0.738	7	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	119.4790	0.000	1	119.4790	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NHH)(O)2	119.4780	0.000	1	119.7887	1.338	3	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NHH)(O)2	119.9440	1.591	2	119.7887	1.338	3	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHN)(O)2	118.0680	0.040	3	118.0680	0.002	3	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]S)2(H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|S<4>}	C[6a](C[6a]C[6a]S)2(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NCH)(O)2	118.9815	0.499	2	118.9815	0.249	2	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]S)2(H)	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>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCS)(O)2	119.5675	0.898	4	119.5675	0.807	4	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]S)2(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|S<4>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	118.7354	0.385	5	118.7354	0.148	5	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(SNOO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	116.5150	0.000	1	116.5150	0.000	1	119.5821	1.008	5296	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	117.3050	1.231	14	117.3050	1.516	14	119.4059	1.160	155	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,5]2)(O)2	119.8039	0.945	8	119.8039	0.892	8	119.4059	1.160	155	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	119.7063	0.542	46	119.7063	0.293	46	119.4059	1.160	155	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	119.6710	0.819	67	119.5486	0.820	87	119.4059	1.160	155	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	118.9741	1.189	14	119.5486	0.820	87	119.4059	1.160	155	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	120.2875	0.385	2	119.5486	0.820	87	119.4059	1.160	155	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	119.1390	0.335	4	119.5486	0.820	87	119.4059	1.160	155	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[4]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[4]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	119.7736	0.523	42	119.7256	0.277	52	119.7256	0.277	52	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[4]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[4]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	119.6492	0.481	8	119.7256	0.277	52	119.7256	0.277	52	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[4]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[4]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	119.0220	0.402	2	119.7256	0.277	52	119.7256	0.277	52	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SN[5]OO)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.1435	0.409	2	119.4593	0.383	3	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SN[5]OO)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.0910	0.000	1	119.4593	0.383	3	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SN[5]OO)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.8930	0.000	1	119.8930	0.000	1	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SN[5]OO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.3600	0.000	1	119.3600	0.000	1	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.2010	0.000	1	117.2010	0.000	1	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	114.8750	0.000	1	116.2425	3.740	2	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.6100	0.000	1	116.2425	3.740	2	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.9560	0.714	2	116.9560	0.510	2	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.6800	0.983	2	116.7541	0.946	11	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.7706	1.030	9	116.7541	0.946	11	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SN[5]OO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	115.7500	0.000	1	115.7500	0.000	1	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5,6]2)(O)2	119.8775	0.204	2	119.8775	0.042	2	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.8780	0.448	2	119.7754	0.477	1185	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.5998	0.751	28	119.7754	0.477	1185	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.8304	0.677	1019	119.7754	0.477	1185	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2740	0.731	2	119.7754	0.477	1185	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|I<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.1295	1.186	2	119.7754	0.477	1185	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2916	0.682	74	119.7754	0.477	1185	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.8439	0.689	8	119.7754	0.477	1185	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.5156	0.570	40	119.7754	0.477	1185	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2390	0.623	10	119.7754	0.477	1185	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]S[5]2)(O)2	119.3780	0.410	4	119.3780	0.168	4	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.6200	0.550	2	118.6200	0.303	2	119.7281	0.614	1215	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	118.0157	1.106	3	118.0157	1.222	3	119.3857	0.839	69	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	119.5760	0.017	2	119.4480	0.749	66	119.3857	0.839	69	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	119.5050	0.794	52	119.4480	0.749	66	119.3857	0.839	69	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	119.1655	2.130	4	119.4480	0.749	66	119.3857	0.839	69	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	119.1869	0.524	8	119.4480	0.749	66	119.3857	0.839	69	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SN[6]OO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.6900	0.000	1	119.6900	0.000	1	119.7259	0.521	922	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.9390	0.000	1	116.9390	0.000	1	119.7259	0.521	922	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|F<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.3560	0.000	1	120.3560	0.000	1	119.7259	0.521	922	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.3508	0.471	10	117.3508	0.222	10	119.7259	0.521	922	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|O<2>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.7720	0.000	1	117.7720	0.000	1	119.7259	0.521	922	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H)	S(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>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<2>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.9860	0.154	2	119.9860	0.024	2	119.7259	0.521	922	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.4050	0.488	2	119.7600	0.446	904	119.7259	0.521	922	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.7882	1.022	12	119.7600	0.446	904	119.7259	0.521	922	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.4095	0.691	2	119.7600	0.446	904	119.7259	0.521	922	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.7928	0.656	780	119.7600	0.446	904	119.7259	0.521	922	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.4482	0.436	17	119.7600	0.446	904	119.7259	0.521	922	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.4740	0.752	53	119.7600	0.446	904	119.7259	0.521	922	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.6206	0.676	24	119.7600	0.446	904	119.7259	0.521	922	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.5535	0.519	12	119.7600	0.446	904	119.7259	0.521	922	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.6730	0.496	2	119.7600	0.446	904	119.7259	0.521	922	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.9965	0.223	2	117.9965	0.050	2	119.7259	0.521	922	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	118.7890	1.004	2	119.1621	0.917	10	119.1621	0.917	10	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	119.4070	0.868	6	119.1621	0.917	10	119.1621	0.917	10	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	118.8005	1.604	2	119.1621	0.917	10	119.1621	0.917	10	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|P<4>}	S(C[6a]C[6a]2)(OPd2)(O)2	118.0540	0.000	1	118.0540	0.000	1	118.0540	0.000	1	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(NB[5x3,5x5,20x6]H)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(NB[5x3,5x5,20x6]H)(C[6a]C[6a]2)(O)2	120.3012	1.167	10	120.3012	1.363	10	120.0960	1.353	12	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(NC[5,6]C[6a])(C[6a]C[6a]2)(O)2	119.0700	0.307	2	119.0700	0.094	2	120.0960	1.353	12	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[3]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[3]C[3,5]C[3])(C[6a]C[6a]2)(O)2	117.8580	0.000	1	117.8580	0.000	1	119.5456	1.325	7	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[3]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[3]C[3,5,6]2)(C[6a]C[6a]2)(O)2	119.5625	1.648	2	119.7195	1.262	4	119.5456	1.325	7	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[3]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(N[3]C[3,5,6]2)(C[6a]C[6a]2)(O)2	119.8765	0.985	2	119.7195	1.262	4	119.5456	1.325	7	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[3]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[3]C[3,6,6]2)(C[6a]C[6a]2)(O)2	120.0415	0.838	2	120.0415	0.702	2	119.5456	1.325	7	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[4]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[4]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[4]C[4,5]C[4])(C[6a]C[6a]2)(O)2	119.7560	0.847	2	119.7560	0.718	2	119.4839	0.295	12	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[4]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[4]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[4]C[4]N[4])(C[6a]C[6a]2)(O)2	119.4887	0.465	8	119.4887	0.216	8	119.4839	0.295	12	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[4]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[4]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[4]C[4]S[4])(C[6a]C[6a]2)(O)2	119.1925	0.834	2	119.1925	0.695	2	119.4839	0.295	12	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5,5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5,5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	120.2360	0.037	2	119.8107	0.715	4	119.8107	0.715	4	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5,5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5,5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	119.3855	1.191	2	119.8107	0.715	4	119.8107	0.715	4	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5,6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	119.8663	0.600	10	119.8663	0.360	10	119.7117	0.517	16	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5,6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	119.5210	1.068	4	119.4540	0.775	6	119.7117	0.517	16	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5,6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	119.3200	0.632	2	119.4540	0.775	6	119.7117	0.517	16	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	118.0400	0.000	1	118.0400	0.000	1	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	116.1820	0.000	1	116.1820	0.000	1	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	116.4410	0.000	1	116.4410	0.000	1	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	119.3735	0.909	6	119.3735	0.825	6	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5]C[3,5,5]C[5,6a])(C[6a]C[6a]2)(O)2	119.7770	0.312	4	119.7770	0.097	4	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5]C[3,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	120.3525	0.234	2	120.3525	0.055	2	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[3,5]C[5])(C[6a]C[6a]2)(O)2	120.3770	0.385	2	120.3770	0.148	2	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[5]C[3x5,6]C[5])(C[6a]C[6a]2)(O)2	119.2185	0.750	2	119.2185	0.563	2	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)2	119.5865	0.740	2	119.5865	0.548	2	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)2	119.8230	0.512	4	119.8230	0.262	4	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	119.6005	0.389	4	119.6005	0.151	4	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	119.7832	0.684	123	119.7429	0.466	133	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	119.2613	0.512	6	119.7429	0.466	133	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	119.2265	0.389	4	119.7429	0.466	133	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,5]N[5,6])(C[6a]C[6a]2)(O)2	120.0565	3.555	2	120.0565	12.635	2	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)2	119.5690	0.554	4	119.5690	0.307	4	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,5]O[5])(C[6a]C[6a]2)(O)2	119.7795	0.368	2	119.6110	1.321	4	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[5]C[5,5]O[5])(C[6a]C[6a]2)(O)2	119.4425	1.927	2	119.6110	1.321	4	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,5a]C[5,5])(C[6a]C[6a]2)(O)2	119.9433	0.442	4	119.9433	0.195	4	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	119.7778	0.449	12	119.7778	0.202	12	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,6,6]C[5,6a])(C[6a]C[6a]2)(O)2	119.3935	0.426	2	119.3935	0.182	2	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	120.0373	0.594	6	120.0373	0.353	6	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.4245	0.081	2	119.7509	0.601	190	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.7698	0.776	182	119.7509	0.601	190	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.1865	0.934	4	119.7509	0.601	190	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.4885	0.428	2	119.7509	0.601	190	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,6]N[5,6])(C[6a]C[6a]2)(O)2	119.2120	0.724	2	119.2120	0.524	2	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,6]N[5])(C[6a]C[6a]2)(O)2	119.2230	0.904	4	119.2230	0.818	4	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	119.5476	0.740	8	119.5476	0.547	8	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,6]P[5])(C[6a]C[6a]2)(O)2	119.7915	0.484	2	119.7915	0.235	2	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)2	119.7355	0.487	2	119.4988	0.163	4	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)2	119.2620	0.161	2	119.4988	0.163	4	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	120.1893	0.468	4	119.7332	1.512	10	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	119.4292	1.521	6	119.7332	1.512	10	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(N[5]C[5,6a]C[4,5])(C[6a]C[6a]2)(O)2	119.8945	0.363	2	119.7167	0.294	4	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,6a]C[4,5])(C[6a]C[6a]2)(O)2	119.5390	0.789	2	119.7167	0.294	4	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	119.7350	0.628	46	119.6703	0.384	52	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	119.1745	0.205	6	119.6703	0.384	52	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	119.2016	0.569	8	119.6635	0.708	40	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	119.8182	0.730	26	119.6635	0.708	40	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	119.9990	2.666	2	119.6635	0.708	40	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	119.3605	1.385	2	119.6635	0.708	40	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	119.4685	0.448	2	119.6635	0.708	40	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	119.7340	0.000	1	119.6747	0.499	159	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	119.6951	0.743	14	119.6747	0.499	159	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	119.7330	0.713	126	119.6747	0.499	159	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	119.2787	0.731	6	119.6747	0.499	159	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	119.2358	0.431	10	119.6747	0.499	159	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	119.2075	0.237	2	119.6747	0.499	159	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	119.3265	0.436	4	119.6789	0.363	44	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	119.7515	0.523	30	119.6789	0.363	44	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	119.6667	0.695	4	119.6789	0.363	44	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	119.5587	0.995	6	119.6789	0.363	44	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	119.6154	0.701	14	119.6154	0.492	14	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5]S[5])(C[6a]C[6a]2)(O)2	119.2795	0.087	4	119.2795	0.007	4	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]In[3x5]C[5])(C[6a]C[6a]2)(O)2	120.0970	0.794	4	120.0970	0.631	4	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]In[5,5]C[5])(C[6a]C[6a]2)(O)2	119.8037	0.231	3	119.8037	0.054	3	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]N[5,6,6]C[5])(C[6a]C[6a]2)(O)2	119.4870	0.216	2	119.4870	0.047	2	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)2	119.0982	1.008	4	119.0982	1.016	4	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	118.0820	0.000	1	118.0820	0.000	1	119.6897	0.560	747	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	114.5720	0.000	1	114.5720	0.000	1	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	120.1640	0.000	1	120.1640	0.000	1	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	116.0870	0.457	2	116.0870	0.209	2	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	117.4560	0.000	1	117.4560	0.000	1	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|N<2>,2|H<1>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	119.6790	0.000	1	119.6790	0.000	1	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	118.9600	1.788	2	118.9600	3.195	2	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	119.2055	0.237	2	119.2055	0.056	2	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	119.8395	1.006	4	119.4586	1.026	8	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	119.0777	0.997	4	119.4586	1.026	8	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	119.4944	0.706	8	119.4944	0.499	8	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	119.5305	0.148	2	119.5305	0.022	2	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	119.7401	0.632	41	119.5140	0.436	115	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	119.2333	1.041	6	119.5140	0.436	115	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	119.9320	0.334	4	119.5140	0.436	115	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	119.3694	0.609	64	119.5140	0.436	115	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	119.7700	0.577	36	119.6598	0.319	46	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	119.2629	0.278	10	119.6598	0.319	46	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	119.6760	0.580	36	119.6387	0.348	44	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	119.4710	0.647	8	119.6387	0.348	44	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.6495	0.857	232	119.4976	0.570	478	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.3544	0.612	246	119.4976	0.570	478	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	119.2518	0.189	6	119.2518	0.036	6	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(O)2	119.6670	0.337	2	119.6670	0.113	2	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	119.5363	0.545	30	119.4664	0.323	48	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	119.6830	1.229	2	119.4664	0.323	48	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	119.7998	0.220	4	119.4664	0.323	48	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	119.1442	0.521	12	119.4664	0.323	48	119.4951	0.569	767	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6,6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6,6]C[3x6]2)(C[6a]C[6a]2)(O)2	119.6285	0.353	2	119.6285	0.125	2	119.7073	0.199	10	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6,6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	119.7400	0.564	6	119.7400	0.318	6	119.7073	0.199	10	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6,6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6,6]C[6,6]2)(C[6a]C[6a]2)(O)2	119.6880	0.243	2	119.6880	0.059	2	119.7073	0.199	10	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|C<4>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	116.8760	0.000	1	116.8760	0.000	1	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	117.6610	0.000	1	117.6610	0.000	1	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	116.9155	0.658	2	116.9155	0.433	2	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	117.1510	0.000	1	117.1510	0.000	1	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|O<2>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	121.1480	0.000	1	121.1480	0.000	1	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|H<1>,1|N<2>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	120.5850	0.000	1	120.5850	0.000	1	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	120.1975	1.080	2	120.1975	1.166	2	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6]B[5a,6]C[5a,6])(C[6a]C[6a]2)(O)2	119.4625	0.776	2	119.4625	0.602	2	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	119.2790	1.062	2	119.2790	1.128	2	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	119.8775	0.239	6	119.8775	0.057	6	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<1>,1|C<3>,1|H<1>}	S(N[6]C[5,6,6]C[6,6a])(C[6a]C[6a]2)(O)2	119.9600	0.373	2	119.9125	0.603	6	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6]C[5,6,6]C[6,6a])(C[6a]C[6a]2)(O)2	119.8888	0.978	4	119.9125	0.603	6	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	119.6578	0.584	6	119.6578	0.341	6	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	120.1113	0.822	68	120.1113	0.675	68	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6]C[5,6]N[6,6])(C[6a]C[6a]2)(O)2	119.6416	1.030	8	119.6416	1.061	8	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6]C[5a,6]C[5,6])(C[6a]C[6a]2)(O)2	119.3690	0.856	2	119.3690	0.732	2	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6]C[5a,6]C[6,6a])(C[6a]C[6a]2)(O)2	119.2980	0.677	2	119.2980	0.459	2	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	119.4693	0.351	10	119.4693	0.123	10	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	119.8157	0.997	48	119.7754	0.995	52	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	119.3925	0.367	2	119.7754	0.995	52	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	119.1910	1.680	2	119.7754	0.995	52	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6]C[6,6a]C[3,6])(C[6a]C[6a]2)(O)2	119.6175	0.015	2	119.6175	0.000	2	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	119.7813	1.075	26	119.7813	1.155	26	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	119.7222	0.787	22	119.7222	0.619	22	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	119.7893	0.716	257	119.7528	0.568	279	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	119.9375	1.009	4	119.7528	0.568	279	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	119.1493	0.595	6	119.7528	0.568	279	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	119.4937	0.400	6	119.7528	0.568	279	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	119.2260	1.958	4	119.7528	0.568	279	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	118.3410	1.126	2	119.7528	0.568	279	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	119.8434	0.755	16	119.8475	0.506	18	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	119.8805	0.200	2	119.8475	0.506	18	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	119.7020	0.099	2	119.7020	0.010	2	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6]C[6]P[6])(C[6a]C[6a]2)(O)2	119.5590	0.643	2	119.5590	0.414	2	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	119.4563	0.567	6	119.4563	0.321	6	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|N<3>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	117.7800	0.000	1	117.7800	0.000	1	119.7658	0.715	531	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	119.5090	0.690	2	119.5090	0.476	2	119.5090	0.476	2	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:I-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(I)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(I){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	124.1200	0.000	1	124.1200	0.000	1	123.8943	0.114	3	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:I-1:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(I)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(I){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.7815	0.388	2	123.7815	0.151	2	123.8943	0.114	3	119.6109	1.108	11412	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:N-2:O-1:	C[6a](C[6a]C[6a]H)2(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCH)(NC)(O)	119.4509	1.524	8	119.4509	2.321	8	118.6319	4.270	14	119.2130	3.577	60	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:N-2:O-1:	C[6a](C[6a]C[6a]H)2(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCH)(NS)(O)	118.9617	0.709	4	118.9617	0.503	4	118.6319	4.270	14	119.2130	3.577	60	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:N-2:O-1:	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CSiC)(NS)(O)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SCNO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Si<4>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CSiC)(NS)(O)	114.6960	0.986	2	114.6960	0.972	2	118.6319	4.270	14	119.2130	3.577	60	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:N-2:N-1:	C[6a](C[6a]C[6a]H)2(SC[6a]NN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2(NS)(N)	C[6a](C[6a]C[6a]H)2(SC[6a]NN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(NS)(N)	119.5395	3.821	4	119.5395	14.600	4	119.5395	14.600	4	119.2130	3.577	60	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:N-2:O-1:	C[6a](C[6a]C[6a]H)2(SC[6a]NO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(NC)(O)	119.2683	1.661	28	119.2683	2.758	28	119.2683	2.758	28	119.2130	3.577	60	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:N-2:O-1:	C[6a](C[6a]C[6a]H)2(SNNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(NS)(O)	C[6a](C[6a]C[6a]H)2(SNNO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[3x6]H)(NS)(O)	119.5302	0.851	4	119.5302	0.724	4	119.5133	2.706	6	119.2130	3.577	60	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:N-2:O-1:	C[6a](C[6a]C[6a]H)2(SNNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6,6]H)(NS)(O)	C[6a](C[6a]C[6a]H)2(SNNO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6,6]H)(NS)(O)	119.4795	3.369	2	119.4795	11.353	2	119.5133	2.706	6	119.2130	3.577	60	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[3]-3:N-2:O-1:	C[6a](C[6a]C[6a]H)2(SN[3]NO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[3]C[3]2)(NS)(O)	119.9855	0.977	4	119.9855	0.954	4	119.9855	0.954	4	119.2130	3.577	60	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[3]-3:O-2:O-1:	C[6a](C[6a]C[6a]H)2(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[3]C[3]2)(OH)(O)	119.4820	0.147	2	119.4820	0.022	2	119.4820	0.022	2	119.2130	3.577	60	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:N-2:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]NO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(NC)(O)	119.1390	3.536	2	119.1390	12.500	2	119.1390	12.500	2	119.2130	3.577	60	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:2:2:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:N-2:N-2:	C[6a](C[6a]C[6a]H)2(SC[6a]NN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2(NC)(NS)	C[6a](C[6a]C[6a]H)2(SC[6a]NN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)2(NC)(NS)	119.2650	2.530	2	119.4190	9.904	4	119.3412	6.980	6	119.3412	6.980	6	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:2:2:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:N-2:N-2:	C[6a](C[6a]C[6a]H)2(SC[6a]NN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2(NC)(NS)	C[6a](C[6a]C[6a]H)2(SC[6a]NN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)2(NC)(NS)	119.5730	4.818	2	119.4190	9.904	4	119.3412	6.980	6	119.3412	6.980	6	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:2:2:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:N-2:N-2:	C[6a](C[6a]C[6a]H)2(SC[6a]NN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2(NS)2	C[6a](C[6a]C[6a]H)2(SC[6a]NN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(NS)2	119.1855	2.262	2	119.1855	5.117	2	119.3412	6.980	6	119.3412	6.980	6	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:3:4:2:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a](C[6a]C[6a]H)2(SC[6a]CO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2(CC3)(OC)	C[6a](C[6a]C[6a]H)2(SC[6a]CO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(CC3)(OC)	121.4845	1.613	4	121.4845	2.601	4	121.4845	2.601	4	121.4845	2.601	4	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[5a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]Cl)(H)	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>}	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]Cl)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[5a,6a]C[6a])(CH3)(O)2	118.9140	0.000	1	118.9140	0.000	1	117.0085	7.262	2	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[5a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]F)(H)	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>}	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[5a,6a]C[6a])(CH3)(O)2	115.1030	0.000	1	115.1030	0.000	1	117.0085	7.262	2	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)(O)2	114.3710	0.000	1	114.3710	0.000	1	113.7235	0.839	2	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6,6a]C[6a])(CF3)(O)2	113.0760	0.000	1	113.0760	0.000	1	113.7235	0.839	2	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SCOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]S)(H){1|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	115.6280	0.000	1	115.6280	0.000	1	115.6280	0.000	1	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	115.9300	0.000	1	115.9300	0.000	1	116.5630	0.801	2	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(H){2|C<3>}	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	117.1960	0.000	1	117.1960	0.000	1	116.5630	0.801	2	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[5,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SCOO)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]S)(H)	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>}	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	S(C[6a]C[6a]2)(CH3)(O)2	119.1850	0.000	1	119.1850	0.000	1	119.1850	0.000	1	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SCOO)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]S)(H){1|H<1>,1|O<2>,3|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	118.7365	0.418	2	118.7365	0.175	2	118.8768	0.538	4	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SCOO)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(H){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CCHH)(O)2	118.1920	0.000	1	118.1920	0.000	1	118.8768	0.538	4	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SCOO)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,2|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	119.8420	0.000	1	119.8420	0.000	1	118.8768	0.538	4	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CCHH)(O)2	119.1675	0.677	2	119.1675	0.458	2	119.4996	0.394	5	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	119.0260	0.000	1	119.0260	0.000	1	119.4996	0.394	5	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SCOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	120.0685	0.165	2	120.0685	0.027	2	119.4996	0.394	5	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	120.3300	0.000	1	120.3300	0.000	1	120.3300	0.000	1	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)(O)2	124.1300	0.000	1	124.1300	0.000	1	124.1300	0.000	1	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]F)2(SCOO)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]F)2(SCOO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]S)(F){1|Ir<6>,1|F<1>,1|N<3>,2|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	120.9310	0.533	2	120.9310	0.284	2	122.2210	2.638	4	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]F)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]F)2(SCOO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F){1|Ir<6>,1|C<3>,1|F<1>}	S(C[6a]C[6a]2)(CH3)(O)2	123.5110	0.987	2	123.5110	0.974	2	122.2210	2.638	4	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:N-1:O-1:	C[6a](C[6a]C[6a]H)2(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCFF)(N)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCFF)(N)(O)	119.1680	2.669	2	119.1680	7.122	2	119.1680	7.122	2	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CH3)(O)2	120.2800	0.000	1	120.2800	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CCHH)(O)2	118.7950	0.000	1	118.7950	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(CH3)(O)2	118.2580	0.000	1	117.9077	0.382	3	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CH3)(O)2	117.7325	0.762	2	117.9077	0.382	3	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CCHH)(O)2	119.7640	0.427	2	119.7640	0.182	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	118.8060	0.000	1	118.8060	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)(O)2	117.5980	0.000	1	117.5980	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	114.9440	0.000	1	114.9440	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CF3)(O)2	114.3240	0.000	1	114.3240	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|C<4>}	S(C[6a]C[6a]2)(CH3)(O)2	115.1150	0.000	1	117.2370	2.056	4	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	117.9443	0.286	3	117.2370	2.056	4	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	115.7830	0.000	1	115.7830	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CH3)(O)2	114.7610	0.000	1	115.1265	0.267	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CH3)(O)2	115.4920	0.000	1	115.1265	0.267	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CH3)(O)2	117.0630	0.000	1	117.0630	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CF3)(O)2	117.1720	0.000	1	117.1720	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|O<2>}	S(C[6a]C[6a]2)(CH3)(O)2	117.9870	1.107	3	117.9870	1.226	3	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CCCH)(O)2	118.1150	0.000	1	118.1150	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CCHH)(O)2	118.3120	0.000	1	118.3120	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	117.8840	0.000	1	117.8840	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	117.3110	0.000	1	117.3110	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<4>}	S(C[6a]C[6a]2)(CH3)(O)2	114.5000	0.000	1	114.5000	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SCOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H){1|N<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)(O)2	121.7440	0.000	1	121.7440	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|I<1>}	S(C[6a]C[6a]2)(CH3)(O)2	118.6250	0.906	8	118.7046	0.693	10	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	118.6830	0.000	1	118.7046	0.693	10	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CH3)(O)2	119.3630	0.000	1	118.7046	0.693	10	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]S)(H){1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	118.9730	0.303	2	118.9730	0.092	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	118.5055	0.330	2	118.5055	0.109	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	118.8978	0.444	4	118.8978	0.197	4	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CBr2H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CBr2H)(O)2	120.2860	0.028	2	120.2860	0.001	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CBrCC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CBrCC)(O)2	119.7205	0.250	2	119.7205	0.062	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CBrCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CBrCH)(O)2	119.8612	0.765	6	119.8612	0.586	6	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC3)(O)2	119.9015	0.536	4	119.3936	0.420	16	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC3)(O)2	119.1433	0.520	10	119.3936	0.420	16	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC3)(O)2	119.6290	1.109	2	119.3936	0.420	16	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCCF)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCCF)(O)2	119.1750	0.935	2	119.1750	0.874	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCCH)(O)2	119.7013	0.644	42	119.5745	0.465	77	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCCH)(O)2	119.4082	0.735	32	119.5745	0.465	77	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCCH)(O)2	119.5737	0.154	3	119.5745	0.465	77	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCCN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCCN)(O)2	118.9627	0.600	4	118.9627	0.360	4	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCCP)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCCP)(O)2	119.5610	0.154	2	119.5610	0.024	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCFF)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCFF)(O)2	119.2133	0.615	6	119.2133	0.379	6	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCFH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCFH)(O)2	119.4295	1.083	2	119.4295	1.172	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCFS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCFS)(O)2	119.0970	0.892	12	119.0970	0.796	12	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CCHH)(O)2	119.1300	0.000	1	119.3984	0.757	207	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)(O)2	119.6593	1.193	66	119.3984	0.757	207	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)(O)2	119.3166	0.567	10	119.3984	0.757	207	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CCHH)(O)2	119.0980	0.887	6	119.3984	0.757	207	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CCHH)(O)2	119.2050	0.786	2	119.3984	0.757	207	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)(O)2	119.2700	0.646	116	119.3984	0.757	207	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)(O)2	119.5573	0.360	6	119.3984	0.757	207	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHN)(O)2	119.2215	1.562	2	119.2215	2.440	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHS)(O)2	119.0569	0.637	42	119.0569	0.406	42	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[3]FF)(O)2	119.4785	0.409	2	119.4785	0.168	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[3]HH)(O)2	119.4521	0.215	10	119.4521	0.046	10	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5,5]HH)(O)2	119.3765	0.657	2	119.3765	0.432	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[5,6]HH)(O)2	120.5018	1.616	4	120.5018	2.610	4	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[5]CH)(O)2	119.6275	0.547	2	119.6523	0.657	6	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]CH)(O)2	119.6647	0.998	4	119.6523	0.657	6	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]CS)(O)2	119.1559	0.872	16	119.1559	0.761	16	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]FF)(O)2	119.4645	1.952	2	119.4645	3.812	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]FN)(O)2	119.0990	0.235	2	119.0990	0.055	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[5]HH)(O)2	119.5899	0.663	22	119.5484	2.324	52	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]HH)(O)2	119.5179	1.941	30	119.5484	2.324	52	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]HN)(O)2	120.0000	0.071	2	120.0000	0.005	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	119.6830	0.457	2	119.7445	0.173	12	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	120.0495	0.196	4	119.7445	0.173	12	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	119.5420	0.810	2	119.7445	0.173	12	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	119.5715	0.337	4	119.7445	0.173	12	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	119.6934	0.595	17	119.5951	0.554	31	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	119.4757	0.903	14	119.5951	0.554	31	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6,6]HH)(O)2	119.5455	0.822	2	119.5455	0.676	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6]BrH)(O)2	119.1445	0.469	2	119.1445	0.220	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6]CH)(O)2	119.5765	0.376	4	119.3349	0.668	8	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6]CH)(O)2	119.0932	1.123	4	119.3349	0.668	8	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6]ClH)(O)2	118.9673	0.267	4	118.9673	0.071	4	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[6]HH)(O)2	119.5140	0.528	2	119.4813	0.300	24	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6]HH)(O)2	119.6645	0.580	14	119.4813	0.300	24	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6]HH)(O)2	119.1180	0.370	6	119.4813	0.300	24	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[6]HH)(O)2	119.2555	0.443	2	119.4813	0.300	24	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]2C)(O)2	119.3367	0.788	4	119.3367	0.620	4	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]2H)(O)2	119.3920	0.836	4	119.3920	0.699	4	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]CC)(O)2	119.1215	0.689	4	119.1215	0.475	4	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	119.7731	0.907	8	119.5867	0.392	28	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	119.3450	0.150	4	119.5867	0.392	28	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	119.9330	0.851	2	119.5867	0.392	28	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	119.4945	0.513	12	119.5867	0.392	28	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	119.5315	0.525	2	119.5867	0.392	28	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]CN)(O)2	119.7840	2.382	2	119.6270	2.664	4	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CN)(O)2	119.4700	1.491	2	119.6270	2.664	4	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]FS)(O)2	119.4002	1.047	8	119.4002	1.096	8	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	119.8470	1.223	2	119.4321	0.691	12	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	119.0542	0.493	4	119.4321	0.691	12	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	119.7473	1.138	4	119.4321	0.691	12	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	119.1425	0.121	2	119.4321	0.691	12	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]HN)(O)2	119.5880	0.455	2	119.5880	0.207	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HS)(O)2	119.0890	0.194	2	119.0890	0.038	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCl2C)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCl2C)(O)2	118.9393	0.321	6	118.9393	0.103	6	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCl2H)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCl2H)(O)2	119.3740	1.131	4	119.3740	1.280	4	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CClHP)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CClHP)(O)2	119.3257	1.057	4	119.3257	1.117	4	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CF3)(O)2	118.7010	0.000	1	118.7010	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|I<1>}	S(C[6a]C[6a]2)(CH3)(O)2	119.9135	1.031	8	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	120.1780	0.000	1	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CH3)(O)2	120.8770	0.000	1	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	119.7110	0.055	2	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	119.8200	0.000	1	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	120.0900	0.000	1	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CH3)(O)2	119.7833	1.399	3	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	120.4760	0.000	1	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	119.7550	0.000	1	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	120.2950	0.587	4	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	119.3460	0.000	1	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	119.5110	0.528	4	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	119.6790	1.160	28	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CH3)(O)2	119.6112	0.826	24	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<4>}	S(C[6a]C[6a]2)(CH3)(O)2	119.0115	0.098	2	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	119.5100	0.805	66	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Sn<3>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	119.3607	0.616	6	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Sn<4>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	119.1680	0.563	6	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	119.9800	0.552	2	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	117.7260	1.123	2	119.5841	0.789	164	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CHHN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CHHN)(O)2	119.6040	0.754	18	119.6040	0.569	18	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CHHP)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CHHP)(O)2	119.0480	0.662	2	119.0480	0.438	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CHHS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CHHS)(O)2	119.8653	0.290	4	119.4339	1.498	16	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CHHS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CHHS)(O)2	119.2902	1.389	12	119.4339	1.498	16	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CHII)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CHII)(O)2	119.2747	0.616	6	119.2747	0.379	6	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CIIS)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CIIS)(O)2	119.6515	1.030	4	119.6515	1.061	4	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CN[5]CH)(O)2	119.7910	0.287	2	119.7910	0.082	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CPdCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CPdCH)(O)2	119.6808	0.664	6	119.6808	0.441	6	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CPdHH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CPdHH)(O)2	120.5315	0.473	4	120.5315	0.223	4	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CRhCH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CRhCH)(O)2	119.4213	0.694	4	119.4213	0.481	4	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CRuHP)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CRuHP)(O)2	119.2670	0.346	4	119.2670	0.120	4	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CSnHH)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CSnHH)(O)2	119.2340	0.868	2	119.2340	0.754	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]I)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]I)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CF3)(O)2	119.2000	0.000	1	119.2000	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	119.8270	1.030	4	119.8270	1.060	4	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	120.4740	1.175	2	120.4740	1.381	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CCHH)(O)2	119.2480	0.000	1	119.2480	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	120.4920	0.000	1	118.8389	0.624	11	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	118.8830	0.000	1	118.8389	0.624	11	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CH3)(O)2	118.9480	0.352	3	118.8389	0.624	11	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	117.8310	0.000	1	118.8389	0.624	11	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	119.3640	0.000	1	118.8389	0.624	11	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	118.4535	0.669	4	118.8389	0.624	11	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,2|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	119.2600	0.000	1	119.3465	0.015	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]S)(H){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	119.4330	0.000	1	119.3465	0.015	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]S)2(H)	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>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	119.2140	0.000	1	119.2140	0.000	1	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]N[5a]N[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|N<2>,2|N<3>}	C[6a](C[6a]N[5a]N[6a])(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,2|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	118.8270	0.581	2	118.8270	0.338	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Se<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC3)(O)2	115.4120	0.321	2	115.4120	0.103	2	119.3806	0.975	951	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[3]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	119.2165	0.625	16	119.2165	0.391	16	119.4784	0.432	42	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[3]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	119.6869	0.569	20	119.6395	0.403	26	119.4784	0.432	42	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[3]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	119.4813	0.862	6	119.6395	0.403	26	119.4784	0.432	42	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[4]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[4]OO)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	118.5105	0.470	2	118.5105	0.221	2	119.0719	0.233	8	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[4]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[4]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[4]C[4]2C)(O)2	119.0765	0.054	2	119.0765	0.003	2	119.0719	0.233	8	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[4]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[4]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	119.3503	0.395	4	119.3503	0.156	4	119.0719	0.233	8	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	118.6348	0.692	25	118.6348	0.479	25	119.1834	0.637	156	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	119.1750	0.415	10	119.1750	0.172	10	119.1834	0.637	156	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2F)(O)2	119.1370	1.119	2	119.1370	1.251	2	119.1834	0.637	156	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	119.7157	1.619	6	119.4235	0.453	75	119.1834	0.637	156	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	119.5753	0.530	30	119.4235	0.453	75	119.1834	0.637	156	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	119.2617	0.514	39	119.4235	0.453	75	119.1834	0.637	156	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	119.0897	0.949	44	119.0897	0.900	44	119.1834	0.637	156	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6]OO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	118.4110	0.000	1	118.4110	0.000	1	119.4824	0.518	167	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	119.5875	0.641	4	119.3064	0.643	22	119.4824	0.518	167	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	119.2439	0.836	18	119.3064	0.643	22	119.4824	0.518	167	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	119.6089	0.687	82	119.5257	0.452	120	119.4824	0.518	167	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	119.2375	0.506	6	119.5257	0.452	120	119.4824	0.518	167	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	119.3666	0.632	32	119.5257	0.452	120	119.4824	0.518	167	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2S)(O)2	119.4718	0.851	24	119.4718	0.724	24	119.4824	0.518	167	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<3>}	S(C[6a]C[6a]2)(NMnCC)(O)2	116.8620	0.601	2	116.8620	0.361	2	119.3052	1.316	20	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCHH)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NCHH)(O)2	119.6283	0.568	6	119.6283	0.322	6	119.3052	1.316	20	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NNiCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NNiCC)(O)2	119.7030	0.692	2	119.7030	0.478	2	119.3052	1.316	20	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NReCC)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NReCC)(O)2	119.5952	1.032	6	119.5952	1.064	6	119.3052	1.316	20	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NRh2C)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NRh2C)(O)2	119.0875	1.020	2	119.0875	1.041	2	119.3052	1.316	20	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NRu3)(O)2	C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NRu3)(O)2	119.7290	1.536	2	119.7290	2.359	2	119.3052	1.316	20	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2H)(O)2	119.7653	0.687	6	119.7653	0.472	6	119.7653	0.472	6	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2H)(O)2	120.5870	0.033	2	120.5870	0.001	2	120.5870	0.001	2	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SOOS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(SC[6a]OO)(O)2	118.4345	1.005	2	118.4345	1.010	2	118.4345	1.010	2	119.3652	0.989	1379	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:C-4:N-2:O-1:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)(NC)(O)	125.1870	0.000	1	125.1870	0.000	1	125.1870	0.000	1	119.1877	3.454	32	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:N-2:O-1:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)(NC)(O)	115.3860	0.000	1	115.3860	0.000	1	118.9942	2.331	31	119.1877	3.454	32	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:N-2:O-1:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)(NC)(O)	117.6825	0.551	2	117.6825	0.303	2	118.9942	2.331	31	119.1877	3.454	32	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:N-2:O-1:	C[6a](C[6a]C[6a]H)2(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCFF)(NH)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCFF)(NH)(O)	118.9545	0.885	2	118.9545	0.783	2	118.9942	2.331	31	119.1877	3.454	32	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:N-2:O-1:	C[6a](C[6a]C[6a]H)2(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCFH)(NS)(O)	118.6087	0.629	6	118.6087	0.396	6	118.9942	2.331	31	119.1877	3.454	32	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:N-2:O-1:	C[6a](C[6a]C[6a]H)2(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[5]CH)(NC)(O)	119.3700	1.362	2	119.3700	1.855	2	118.9942	2.331	31	119.1877	3.454	32	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:N-2:O-1:	C[6a](C[6a]C[6a]H)2(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	119.6637	2.168	4	119.6637	4.701	4	118.9942	2.331	31	119.1877	3.454	32	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:N-2:O-1:	C[6a](C[6a]C[6a]H)2(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6a]HH)(NC)(O)	119.6065	1.536	8	119.6065	2.358	8	118.9942	2.331	31	119.1877	3.454	32	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:N-2:O-1:	C[6a](C[6a]C[6a]H)2(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CFFH)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CFFH)(NS)(O)	118.8990	2.008	2	118.8990	4.033	2	118.9942	2.331	31	119.1877	3.454	32	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:N-2:O-1:	C[6a](C[6a]C[6a]H)2(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)(NC)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)(NC)(O)	119.0975	2.734	2	119.0975	7.477	2	118.9942	2.331	31	119.1877	3.454	32	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:N-2:O-1:	C[6a](C[6a]C[6a]H)2(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)(NS)(O)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)(NS)(O)	119.1335	0.605	2	119.1335	0.366	2	118.9942	2.331	31	119.1877	3.454	32	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:2:2:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:N-2:N-2:	C[6a](C[6a]C[6a]H)2(SCNN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)(NC)(NS)	C[6a](C[6a]C[6a]H)2(SCNN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(CH3)(NC)(NS)	119.3190	1.482	2	119.3190	2.197	2	119.3190	2.197	2	119.3190	2.197	2	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	3:4:3:2:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:N-3:O-2:	C[6a](C[6a]C[6a]H)2(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HH)(NCH)(OH)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6a]HH)(NCH)(OH)	119.8055	1.863	4	119.8055	3.471	4	119.8055	3.471	4	119.8055	3.471	4	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	119.6534	1.127	8	119.6132	0.988	12	119.4286	0.893	16	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	119.3360	0.905	2	119.6132	0.988	12	119.4286	0.893	16	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	119.7300	0.984	2	119.6132	0.988	12	119.4286	0.893	16	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]C[6]C)(C[6a]C[6a]2)(O)2	118.8745	0.546	4	118.8745	0.298	4	119.4286	0.893	16	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[3,3]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[3,3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)2	119.1362	0.506	20	119.1362	0.256	20	119.1362	0.256	20	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[3,4]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[3,4]OO)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[3,4]C[3,4]C[3]C[4])(C[6a]C[6a]2)(O)2	118.5565	0.590	4	118.5565	0.348	4	118.5565	0.348	4	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[3,5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(O)2	119.5280	0.656	4	119.5280	0.430	4	119.6559	0.321	14	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[3,5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	119.9122	0.460	6	119.7070	0.310	10	119.6559	0.321	14	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[3,5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	119.3992	0.605	4	119.7070	0.310	10	119.6559	0.321	14	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[3,6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[3,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[3,6]C[3,6,6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	119.1175	0.453	2	119.1175	0.205	2	119.1875	0.161	4	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[3,6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[3,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)2	119.2575	0.508	2	119.2575	0.258	2	119.1875	0.161	4	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)(O)2	119.5470	0.242	2	119.5470	0.058	2	119.5825	0.191	13	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)2	119.9630	0.215	2	119.9630	0.046	2	119.5825	0.191	13	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)2	119.3915	0.535	4	119.3915	0.286	4	119.5825	0.191	13	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[3]C[3]N[3]S)(C[6a]C[6a]2)(O)2	119.7327	0.428	3	119.7327	0.183	3	119.5825	0.191	13	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)2	119.3940	0.625	2	119.3940	0.391	2	119.5825	0.191	13	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[3x3]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[3x3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)(O)2	119.4890	0.477	2	119.4890	0.227	2	119.4890	0.227	2	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[4,5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[4,5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[4,5]C[4,5]C[4]C[5])(C[6a]C[6a]2)(O)2	119.5007	0.569	4	119.5007	0.324	4	119.2789	0.239	8	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[4,5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[4,5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[4,5]C[4,5]C[4]O[5])(C[6a]C[6a]2)(O)2	119.0570	0.319	4	119.0570	0.102	4	119.2789	0.239	8	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[4,6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[4,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[4,6]C[4,6,6]2Cl)(C[6a]C[6a]2)(O)2	119.1985	0.213	2	119.1985	0.045	2	119.1985	0.045	2	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[4]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[4]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[4]C[4,5]C[4]H)(C[6a]C[6a]2)(O)2	119.0715	0.214	2	119.0715	0.046	2	119.1534	0.271	8	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[4]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[4]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[4]C[4,6]C[4]H)(C[6a]C[6a]2)(O)2	119.2562	0.553	4	119.2562	0.306	4	119.1534	0.271	8	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[4]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[4]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[4]C[4]S[4]F)(C[6a]C[6a]2)(O)2	119.0295	0.921	2	119.0295	0.849	2	119.1534	0.271	8	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5,5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5,5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	119.0985	0.424	2	119.0985	0.179	2	119.0985	0.179	2	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	119.7940	0.365	2	119.7940	0.133	2	119.4984	0.340	22	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(O)2	119.6050	0.410	2	119.6050	0.168	2	119.4984	0.340	22	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	119.8105	1.442	2	119.5343	0.508	6	119.4984	0.340	22	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	119.3962	0.279	4	119.5343	0.508	6	119.4984	0.340	22	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	119.3837	0.564	8	119.3837	0.318	8	119.4984	0.340	22	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5,6]C[6,6a]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.4725	0.763	4	119.4725	0.582	4	119.4984	0.340	22	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)2	120.0675	0.694	4	119.7163	1.016	6	119.3932	0.290	50	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)2	119.0140	1.468	2	119.7163	1.016	6	119.3932	0.290	50	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5,5a]C[5,6]H)(C[6a]C[6a]2)(O)2	119.8745	0.841	2	119.8745	0.707	2	119.3932	0.290	50	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	119.4950	0.482	2	119.3221	0.128	10	119.3932	0.290	50	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	119.2789	0.348	8	119.3221	0.128	10	119.3932	0.290	50	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5,6a]2C)(C[6a]C[6a]2)(O)2	119.6040	0.526	2	119.6040	0.277	2	119.3932	0.290	50	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5,6a]2C[6a])(C[6a]C[6a]2)(O)2	119.2885	0.062	2	119.2885	0.004	2	119.3932	0.290	50	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5,6a]2H)(C[6a]C[6a]2)(O)2	119.7105	0.491	2	119.7105	0.242	2	119.3932	0.290	50	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)2	119.4195	0.961	2	119.4195	0.923	2	119.3932	0.290	50	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5]2Fe)(C[6a]C[6a]2)(O)2	119.2382	0.468	4	119.2382	0.219	4	119.3932	0.290	50	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	119.1805	0.555	2	119.1169	0.309	8	119.3932	0.290	50	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	119.0957	0.607	6	119.1169	0.309	8	119.3932	0.290	50	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)2	119.4515	0.127	2	119.4515	0.016	2	119.3932	0.290	50	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	119.3557	0.297	10	119.3557	0.088	10	119.3932	0.290	50	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)2	119.5025	0.602	2	119.5025	0.362	2	119.2867	0.619	22	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)2	119.5523	0.360	4	119.4969	0.221	8	119.2867	0.619	22	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)2	119.2135	0.527	2	119.4969	0.221	8	119.2867	0.619	22	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)2	119.6695	0.807	2	119.4969	0.221	8	119.2867	0.619	22	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	119.2867	0.988	6	119.1107	0.934	12	119.2867	0.619	22	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	119.1265	1.254	2	119.1107	0.934	12	119.2867	0.619	22	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6,6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	118.8388	1.056	4	119.1107	0.934	12	119.2867	0.619	22	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	121.8100	0.000	1	121.8100	0.000	1	119.4402	0.435	62	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[3x6]C[6]H)(C[6a]C[6a]2)(O)2	119.7300	0.724	8	119.7300	0.524	8	119.4402	0.435	62	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	119.6285	0.199	2	119.5497	0.179	6	119.4402	0.435	62	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	119.5102	0.528	4	119.5497	0.179	6	119.4402	0.435	62	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[5,6]C[6]S)(C[6a]C[6a]2)(O)2	119.1760	0.743	4	119.1760	0.552	4	119.4402	0.435	62	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)(O)2	118.9210	0.042	2	118.9210	0.002	2	119.4402	0.435	62	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[6,6]C[6]Cl)(C[6a]C[6a]2)(O)2	119.4010	0.634	2	119.4010	0.401	2	119.4402	0.435	62	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	118.5820	0.000	1	119.4149	0.558	7	119.4402	0.435	62	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	119.6960	0.465	2	119.4149	0.558	7	119.4402	0.435	62	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	119.4825	0.869	4	119.4149	0.558	7	119.4402	0.435	62	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[6,6]C[6]S)(C[6a]C[6a]2)(O)2	119.0635	0.750	4	119.0635	0.563	4	119.4402	0.435	62	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O)2	119.7470	0.568	5	119.5945	0.290	8	119.4402	0.435	62	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O)2	119.3403	0.461	3	119.5945	0.290	8	119.4402	0.435	62	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)2	119.2133	0.388	4	119.2133	0.150	4	119.4402	0.435	62	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)2	119.1026	0.391	10	119.1026	0.152	10	119.4402	0.435	62	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)2	119.7003	0.512	6	119.7003	0.262	6	119.4402	0.435	62	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	N[3]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(N[3]C[3]O[3]H)(C[6a]C[6a]2)(O)2	119.0597	0.912	4	119.0597	0.831	4	119.0597	0.831	4	119.3747	0.402	253	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:1:	4:3:2:2:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:H-1:	C-4:C[6a]-3:O-2:O-2:	C[6a](C[6a]C[6a]H)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(OH)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(OH)2	119.8295	1.091	2	119.8295	1.190	2	119.8295	1.190	2	119.8295	1.190	2	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(OH)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(OH){1|C<3>,2|O<2>}	S(C[6a]C[6a,6a]C[6a])(O)3	122.7830	0.000	1	122.7830	0.000	1	122.7830	0.000	1	120.5626	1.666	54	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]O)(SO3)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]S)(ONi)	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>}	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]S)(ONi){2|C<3>,3|O<2>}	S(C[6a]C[6a]2)(O)3	117.6200	0.000	1	117.6200	0.000	1	117.6200	0.000	1	120.5626	1.666	54	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(SO3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(OH)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(OH){1|O<1>,2|C<3>,2|O<2>}	S(C[6a]C[6a]2)(O)3	123.1840	0.000	1	123.1840	0.000	1	123.1840	0.000	1	120.5626	1.666	54	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(OH)	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>}	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(OH){1|C<3>,2|O<2>}	S(C[6a]C[6a]2)(O)3	121.2360	0.000	1	121.2360	0.000	1	120.5254	1.355	51	120.5626	1.666	54	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|O<2>}	S(C[6a]C[6a]2)(O)3	117.7650	0.000	1	117.7650	0.000	1	120.5254	1.355	51	120.5626	1.666	54	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(OH)	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>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(OH){2|Cl<1>,1|C<3>}	S(C[6a]C[6a]2)(O)3	120.0180	0.000	1	120.0180	0.000	1	120.5254	1.355	51	120.5626	1.666	54	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(O)3	120.1540	0.000	1	120.0365	0.472	13	120.5254	1.355	51	120.5626	1.666	54	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	120.0267	0.717	12	120.0365	0.472	13	120.5254	1.355	51	120.5626	1.666	54	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH){1|C<3>,1|H<1>,1|S<4>}	S(C[6a]C[6a]2)(O)3	120.9120	0.000	1	120.7865	1.467	33	120.5254	1.355	51	120.5626	1.666	54	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	121.6570	0.000	1	120.7865	1.467	33	120.5254	1.355	51	120.5626	1.666	54	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(O)3	121.3370	0.021	2	120.7865	1.467	33	120.5254	1.355	51	120.5626	1.666	54	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	119.9748	0.712	12	120.7865	1.467	33	120.5254	1.355	51	120.5626	1.666	54	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	121.0200	1.154	2	120.7865	1.467	33	120.5254	1.355	51	120.5626	1.666	54	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	121.2650	1.394	15	120.7865	1.467	33	120.5254	1.355	51	120.5626	1.666	54	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(OH)	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>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	119.8470	0.000	1	120.6725	1.363	2	120.5254	1.355	51	120.5626	1.666	54	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(OH)	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>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	121.4980	0.000	1	120.6725	1.363	2	120.5254	1.355	51	120.5626	1.666	54	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:2:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(OH)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(OH){1|C<3>,2|O<2>}	S(C[6a]C[6a,6a]C[6a])(OCa)(O)2	122.9130	0.000	1	122.9130	0.000	1	122.9130	0.000	1	121.8328	2.350	16	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC)(O)2	120.8780	0.000	1	120.8780	0.000	1	121.4145	0.576	2	121.8328	2.350	16	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[3x6])(O)2	121.9510	0.000	1	121.9510	0.000	1	121.4145	0.576	2	121.8328	2.350	16	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(OC){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	121.1640	0.600	4	121.1640	0.360	4	121.2160	0.276	10	121.8328	2.350	16	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(OC[6a])(O)2	121.1576	0.531	5	121.1576	0.282	5	121.2160	0.276	10	121.8328	2.350	16	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SO3)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(OH)	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>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OLi)(O)2	121.7160	0.000	1	121.7160	0.000	1	121.2160	0.276	10	121.8328	2.350	16	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a])(O)2	123.8077	2.753	3	123.8077	7.581	3	123.8077	7.581	3	121.8328	2.350	16	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(OC[6a])	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(OC[6a]){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	117.9897	2.372	3	117.9897	5.626	3	117.9897	5.626	3	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NN)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	121.1515	0.032	2	121.1515	0.001	2	121.1515	0.001	2	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	126.0220	0.000	1	126.0220	0.000	1	122.8235	20.461	2	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.6250	0.000	1	119.6250	0.000	1	122.8235	20.461	2	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.1425	1.903	2	122.1425	3.621	2	122.1425	3.621	2	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a])	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>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a]){3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.0950	0.000	1	124.0950	0.000	1	124.0950	0.000	1	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]OO)	C[6a](C[6a]C[6a]S)2(OH)	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>}	C[6a](C[6a]C[6a]S)2(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	121.3990	0.000	1	121.3990	0.000	1	121.5530	0.047	2	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]OO)	C[6a](C[6a]C[6a]S)2(OW)	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>}	C[6a](C[6a]C[6a]S)2(OW){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	121.7070	0.000	1	121.7070	0.000	1	121.5530	0.047	2	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OP[5])	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OP[5]){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	122.7968	0.354	4	122.7968	0.125	4	122.4436	1.609	9	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2(O)2	122.0160	0.000	1	122.0160	0.000	1	122.4436	1.609	9	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC[6a])	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC[6a]){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)2(O)2	122.1910	0.000	1	122.1910	0.000	1	122.4436	1.609	9	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	120.5520	0.000	1	120.5520	0.000	1	122.4436	1.609	9	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]S)2(OH)	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>}	C[6a](C[6a]C[6a]S)2(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	124.9600	0.000	1	124.9600	0.000	1	122.4436	1.609	9	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]S)2(OW)	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>}	C[6a](C[6a]C[6a]S)2(OW){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	121.0860	0.000	1	121.0860	0.000	1	122.4436	1.609	9	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(OC){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NCH)(O)2	121.0525	0.296	2	121.0525	0.088	2	120.3620	1.870	27	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<4>,2|C<3>}	S(C[6a]C[6a]2)(NCH)(O)2	117.0230	0.000	1	117.0230	0.000	1	120.3620	1.870	27	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	117.7440	0.669	2	117.7440	0.447	2	120.3620	1.870	27	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NCH)(O)2	122.5630	0.000	1	120.9565	1.599	4	120.3620	1.870	27	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	120.3400	0.000	1	120.9565	1.599	4	120.3620	1.870	27	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	120.4615	1.160	2	120.9565	1.599	4	120.3620	1.870	27	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	122.0940	0.000	1	122.0940	0.000	1	120.3620	1.870	27	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	120.9680	0.024	2	120.9680	0.001	2	120.3620	1.870	27	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	120.4945	0.407	2	120.4945	0.165	2	120.3620	1.870	27	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC[6a])	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC[6a]){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NCC)(O)2	121.5240	0.000	1	121.5240	0.000	1	120.3620	1.870	27	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC[6a])	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC[6a]){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	121.2790	0.122	2	121.0757	0.131	3	120.3620	1.870	27	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC[6a])	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC[6a]){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	120.6690	0.000	1	121.0757	0.131	3	120.3620	1.870	27	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC[6a])	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC[6a]){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[3]C)(O)2	120.6610	0.000	1	120.6610	0.000	1	120.3620	1.870	27	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC[6a])	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC[6a]){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	118.0490	0.000	1	118.0490	0.000	1	120.3620	1.870	27	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC[6a])	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC[6a]){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	120.2450	0.269	4	120.2450	0.073	4	120.3620	1.870	27	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NCC)(O)2	121.7680	0.000	1	121.7680	0.000	1	120.3620	1.870	27	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]S)2(OH)	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>}	C[6a](C[6a]C[6a]S)2(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	120.0520	1.058	2	120.0520	1.119	2	120.3620	1.870	27	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC[6])	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC[6]){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	122.1460	0.000	1	122.1460	0.000	1	122.1460	0.000	1	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|Br<1>,1|C<3>,1|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	118.5650	0.000	1	118.5650	0.000	1	118.5650	0.000	1	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NCC)(O)2	122.9920	0.000	1	122.9920	0.000	1	122.9920	0.000	1	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.7670	0.000	1	123.7670	0.000	1	123.7670	0.000	1	121.0123	3.768	52	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:4:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]O)(SCOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]S)(OH)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]S)(OH){1|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	119.6670	0.000	1	119.6670	0.000	1	119.6670	0.000	1	121.6937	1.330	14	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	121.5267	0.471	3	121.5267	0.222	3	121.5267	0.222	3	121.6937	1.330	14	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCCH)(O)2	121.3680	0.000	1	121.3680	0.000	1	121.5055	0.586	8	121.6937	1.330	14	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)(O)2	121.3100	0.000	1	121.3100	0.000	1	121.5055	0.586	8	121.6937	1.330	14	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	121.5460	0.000	1	121.5460	0.000	1	121.5055	0.586	8	121.6937	1.330	14	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	121.7910	0.000	1	121.7910	0.000	1	121.5055	0.586	8	121.6937	1.330	14	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	121.9363	0.936	3	121.9363	0.875	3	121.5055	0.586	8	121.6937	1.330	14	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(OH)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CF3)(O)2	120.2200	0.000	1	120.2200	0.000	1	121.5055	0.586	8	121.6937	1.330	14	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:2:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Se-2:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SeSe)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SeSe){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC3)(O)2	123.7105	0.373	2	123.7105	0.139	2	123.7105	0.139	2	121.6937	1.330	14	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(NHH)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(NHH){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(O)3	121.2070	0.000	1	121.2070	0.000	1	121.2070	0.000	1	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SO3)	C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(O)3	124.8135	1.899	2	124.8135	3.605	2	124.8135	3.605	2	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6a]-3:C[6a]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SO3)	C[6a](C[6]C[6,6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a](C[6]C[6,6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){2|H<1>,5|C<3>}	S(C[6a]C[6a]2)(O)3	123.1830	1.203	2	123.1830	1.448	2	123.1830	1.448	2	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(COO)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	122.8180	0.000	1	122.8180	0.000	1	121.7460	0.561	34	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	121.0413	0.519	10	121.3276	0.450	14	121.7460	0.561	34	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	122.0433	0.431	4	121.3276	0.450	14	121.7460	0.561	34	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHN)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	121.9327	0.711	4	121.9327	0.505	4	121.7460	0.561	34	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	121.7697	0.126	3	121.7697	0.016	3	121.7460	0.561	34	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN[5]N)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN[5]N){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	120.7950	0.000	1	120.7950	0.000	1	121.7460	0.561	34	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	122.1016	0.504	8	122.1931	0.427	11	121.7460	0.561	34	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	122.8485	1.111	2	122.1931	0.427	11	121.7460	0.561	34	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(O)3	121.6140	0.000	1	122.1931	0.427	11	121.7460	0.561	34	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C[5]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[5]N[5]2)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[5]N[5]2){3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(O)3	121.3930	0.000	1	121.3930	0.000	1	121.3930	0.000	1	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[6]C[6]2)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[6]C[6]2){3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(O)3	124.3340	0.000	1	124.3340	0.000	1	124.3340	0.000	1	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(NHH)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	123.6770	0.000	1	123.6770	0.000	1	122.1368	1.831	48	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	122.9795	1.999	6	122.9795	3.995	6	122.1368	1.831	48	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	121.0200	0.559	2	120.7190	0.289	8	122.1368	1.831	48	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	120.6187	0.543	6	120.7190	0.289	8	122.1368	1.831	48	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHN)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	122.0983	1.042	4	122.0983	1.086	4	122.1368	1.831	48	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHP)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHP){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	120.7990	0.000	1	120.7990	0.000	1	122.1368	1.831	48	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]N)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]N)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|N<3>}	S(C[6a]C[6a]2)(O)3	122.3596	1.137	28	122.3596	1.293	28	122.1368	1.831	48	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N[5]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[5]C[5]2)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[5]C[5]2){1|N<3>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(O)3	122.7360	0.000	1	123.7775	2.169	2	123.7775	2.169	2	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N[5]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[5]C[5]2)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[5]C[5]2){1|Pd<4>,1|C<3>,1|C<4>,1|N<3>,4|H<1>}	S(C[6a]C[6a]2)(O)3	124.8190	0.000	1	123.7775	2.169	2	123.7775	2.169	2	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:P-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(O)3	123.0750	0.000	1	123.0750	0.000	1	123.0750	0.000	1	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:1:1:1:	C[6a]-3:N[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(SO3)	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(NHH)	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>}	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]N[6a])(O)3	122.7590	0.000	1	122.7590	0.000	1	122.7590	0.000	1	122.1317	1.591	93	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NC)(O)2	123.1300	0.191	2	123.1300	0.036	2	123.1300	0.036	2	123.1019	4.575	38	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC)(O)2	117.5800	1.433	3	117.5800	2.053	3	119.0712	10.264	4	123.1019	4.575	38	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NH)(O)2	123.5450	0.000	1	123.5450	0.000	1	119.0712	10.264	4	123.1019	4.575	38	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHN)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OMn)(O)2	122.1510	0.000	1	122.1510	0.000	1	122.6663	1.585	3	123.1019	4.575	38	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OPd)(O)2	124.1010	0.000	1	124.1010	0.000	1	122.6663	1.585	3	123.1019	4.575	38	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OMn)(O)2	121.7470	0.000	1	121.7470	0.000	1	122.6663	1.585	3	123.1019	4.575	38	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6a]H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6a]H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a])(O)2	120.1480	0.000	1	120.1480	0.000	1	123.8745	2.354	11	123.1019	4.575	38	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC)(O)2	124.6310	0.000	1	124.6310	0.000	1	123.8745	2.354	11	123.1019	4.575	38	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[5])(O)2	123.0100	0.000	1	123.0100	0.000	1	123.8745	2.354	11	123.1019	4.575	38	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6])(O)2	124.1238	0.859	6	124.1238	0.737	6	123.8745	2.354	11	123.1019	4.575	38	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a])(O)2	124.1680	0.000	1	124.1680	0.000	1	123.8745	2.354	11	123.1019	4.575	38	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NN)(O)2	125.9200	0.000	1	125.9200	0.000	1	123.8745	2.354	11	123.1019	4.575	38	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	124.2889	0.977	7	124.1906	1.573	12	123.7905	2.405	14	123.1019	4.575	38	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	124.0530	1.689	5	124.1906	1.573	12	123.7905	2.405	14	123.1019	4.575	38	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NPdP)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NPdP){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OPd)(O)2	121.9030	0.000	1	121.9030	0.000	1	123.7905	2.405	14	123.1019	4.575	38	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(NHH)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6])(O)2	120.8770	0.000	1	120.8770	0.000	1	123.7905	2.405	14	123.1019	4.575	38	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N[5]-3:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[5]C[5]2)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[5]C[5]2){1|Pd<4>,1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(OPd)(O)2	122.9825	0.088	2	122.9108	0.518	4	122.9108	0.518	4	123.1019	4.575	38	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N[5]-3:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[5]C[5]2)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[5]C[5]2){1|Pd<4>,1|C<3>,1|C<4>,1|N<3>,4|H<1>}	S(C[6a]C[6a]2)(OPd)(O)2	122.8390	1.235	2	122.9108	0.518	4	122.9108	0.518	4	123.1019	4.575	38	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:2:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N[5]-3:	C[6a]-3:O-2:O-2:O-1:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[5]C[5]2)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[5]C[5]2){1|Pd<4>,1|C<3>,1|C<4>,1|N<3>,4|H<1>}	S(C[6a]C[6a]2)(OPd)(OB)(O)	119.7210	0.000	1	119.7210	0.000	1	119.7210	0.000	1	119.7210	0.000	1	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(SC[6a]OO)	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a,6a]S)(C[6a]C[6a]2)	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>}	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a,6a]S)(C[6a]C[6a]2){1|H<1>,2|C<4>,6|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	121.2870	0.000	1	121.2870	0.000	1	121.2870	0.000	1	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]S)(C[6a]C[6a]2)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]S)(C[6a]C[6a]2){3|H<1>,6|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	120.0300	0.000	1	120.0300	0.000	1	120.0300	0.000	1	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]2)(C[6a]C[6a]H)	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>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	120.7740	0.000	1	120.7740	0.000	1	120.7740	0.000	1	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SNOO)	C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	121.8565	1.300	2	121.8565	1.691	2	121.8565	1.691	2	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S){4|H<1>,5|C<3>}	S(C[6a]C[6a]2)2(O)2	121.7325	0.521	2	121.7325	0.272	2	122.4440	4.996	11	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S){1|N<2>,3|H<1>,5|C<3>}	S(C[6a]C[6a]2)2(O)2	120.0710	0.025	4	120.0710	0.001	4	122.4440	4.996	11	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S){1|N<2>,4|C<3>,4|H<1>}	S(C[6a]C[6a]2)2(O)2	123.8310	0.363	2	123.8310	0.132	2	122.4440	4.996	11	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S){1|O<1>,1|O<2>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)2(O)2	125.1577	0.197	3	125.1577	0.039	3	122.4440	4.996	11	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]S)(NCH)	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>}	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]S)(NCH){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)2(O)2	119.8060	0.000	1	119.8060	0.000	1	119.8060	0.000	1	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCC)	S(C[6a]C[6a]2)(CCH)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCH)(O)2	120.2100	0.000	1	120.2100	0.000	1	120.2100	0.000	1	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CNO)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CNO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	121.9070	0.126	2	121.9070	0.016	2	121.1770	7.859	5	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	120.6903	3.850	3	120.6903	14.822	3	121.1770	7.859	5	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	121.1714	0.739	12	121.1714	0.546	12	121.5741	2.358	22	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCC)(O)2	122.9690	0.000	1	122.9690	0.000	1	121.5741	2.358	22	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	124.2660	0.000	1	122.5570	2.344	3	121.5741	2.358	22	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	121.7025	0.554	2	122.5570	2.344	3	121.5741	2.358	22	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	122.6910	1.099	3	122.5570	1.905	5	121.5741	2.358	22	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	122.3560	2.251	2	122.5570	1.905	5	121.5741	2.358	22	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	117.1480	0.000	1	117.1480	0.000	1	121.5741	2.358	22	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[5]N[5]2)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[5]N[5]2){2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	118.5490	0.000	1	118.5490	0.000	1	118.5490	0.000	1	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C[5]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[5]C[5]2)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[5]C[5]2){1|C<4>,1|H<1>,5|C<3>}	S(C[6a]C[6a]2)(NCC)(O)2	117.7990	0.000	1	117.7990	0.000	1	118.6485	1.443	2	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C[5]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[5]C[5]2)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[5]C[5]2){1|C<4>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(NC[3]C)(O)2	119.4980	0.000	1	119.4980	0.000	1	118.6485	1.443	2	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[6]N[6]2)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SNOO){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[6]N[6]2){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	121.8692	0.922	4	121.8692	0.850	4	121.8692	0.850	4	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]S)	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>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]S){3|C<3>,4|H<1>}	S(C[6a]C[6a]2)2(O)2	123.0090	0.000	1	123.0090	0.000	1	123.0090	0.000	1	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|C<4>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NCC)(O)2	119.9860	0.000	1	119.9860	0.000	1	120.4008	2.925	8	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|C<4>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	119.7287	0.664	4	119.7287	0.441	4	120.4008	2.925	8	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	122.3950	0.000	1	122.9290	0.570	2	120.4008	2.925	8	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(NHH)(O)2	123.4630	0.000	1	122.9290	0.570	2	120.4008	2.925	8	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NCC)(O)2	118.4470	0.000	1	118.4470	0.000	1	120.4008	2.925	8	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:I-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(IOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(IOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	122.8588	0.735	4	122.8588	0.540	4	122.8588	0.540	4	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	120.3940	0.000	1	121.0990	0.453	3	121.8799	2.794	8	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	121.7350	0.000	1	121.0990	0.453	3	121.8799	2.794	8	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	121.1680	0.000	1	121.0990	0.453	3	121.8799	2.794	8	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	119.1340	0.000	1	121.4220	10.470	2	121.8799	2.794	8	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	123.7100	0.000	1	121.4220	10.470	2	121.8799	2.794	8	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NNiC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NNiC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	122.3930	0.649	2	122.3930	0.421	2	121.8799	2.794	8	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2(O)2	124.1120	0.000	1	124.1120	0.000	1	121.8799	2.794	8	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NCC)(O)2	123.0000	0.000	1	123.0000	0.000	1	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	119.9550	0.025	2	119.9550	0.001	2	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCC)(O)2	121.2900	3.022	2	121.2900	9.134	2	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	121.3270	0.000	1	121.5340	1.679	29	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	121.5414	1.319	28	121.5340	1.679	29	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	121.2740	0.000	1	121.2740	0.000	1	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	123.7210	0.000	1	123.7210	0.000	1	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCS)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.2160	0.000	1	119.2160	0.000	1	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6]H)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6]H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	120.8415	0.170	2	120.8415	0.029	2	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	120.2330	0.000	2	120.2330	0.000	2	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCS)(O)2	123.3610	0.000	1	123.3610	0.000	1	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.4940	0.000	1	119.4940	0.000	1	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	120.9240	0.000	1	120.9240	0.000	1	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	121.6630	0.000	1	121.6630	0.000	1	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCC)(O)2	123.4147	1.429	10	123.4147	2.043	10	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	124.1884	1.463	28	124.1884	2.140	28	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCO)(O)2	125.7860	0.000	1	125.7860	0.000	1	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCS)(O)2	125.3793	0.192	3	125.3793	0.037	3	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	124.1260	0.000	1	124.1260	0.000	1	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	123.3860	2.193	2	123.3860	4.811	2	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	125.5665	0.486	2	125.5665	0.236	2	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	124.1710	0.450	4	124.1710	0.202	4	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	122.6955	1.705	2	122.6955	2.906	2	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	124.0104	1.379	8	124.0104	1.902	8	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.0673	1.129	12	124.0673	1.276	12	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	122.9160	0.478	2	122.9160	0.228	2	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	124.0900	0.000	1	124.0900	0.000	1	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHN)(O)2	122.2500	0.000	1	122.2500	0.000	1	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NSS)(O)2	122.7510	0.000	1	122.7510	0.000	1	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6a]H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6a]H){1|N<2>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	122.1322	0.828	4	122.1322	0.686	4	123.0202	3.423	127	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	124.3388	1.241	14	124.3388	1.540	14	124.3388	1.540	14	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.7417	1.622	4	122.7417	2.630	4	123.6940	3.506	9	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.5980	0.000	1	121.5980	0.000	1	123.6940	3.506	9	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	125.1702	1.067	4	125.1702	1.139	4	123.6940	3.506	9	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	123.0230	1.073	3	123.0230	1.152	3	123.0230	1.152	3	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	122.0100	0.000	1	122.0100	0.000	1	124.2702	1.033	10	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	124.5213	0.673	9	124.5213	0.452	9	124.2702	1.033	10	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N[3]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(N[3]C[3,5]C[3])(C[6a]C[6a]2)(O)2	123.2900	0.000	1	123.2900	0.000	1	123.2900	0.000	1	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	123.7220	0.000	1	123.7220	0.000	1	124.9873	1.676	3	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	126.3090	0.000	1	126.3090	0.000	1	124.9873	1.676	3	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	124.9310	0.000	1	124.9310	0.000	1	124.9873	1.676	3	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	121.0020	0.000	1	121.0020	0.000	1	123.9175	4.601	4	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.2545	1.292	2	125.2545	1.669	2	123.9175	4.601	4	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	124.1590	0.000	1	124.1590	0.000	1	123.9175	4.601	4	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	123.4260	0.000	1	123.4260	0.000	1	124.2270	1.836	4	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	125.2860	0.943	2	125.2860	0.890	2	124.2270	1.836	4	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	122.9100	0.000	1	122.9100	0.000	1	124.2270	1.836	4	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N[6]-3:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[6]C[6]2)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[6]C[6]2){1|Br<1>,1|C<3>,2|C<4>,5|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	121.1950	0.000	1	121.1950	0.000	1	121.1950	0.000	1	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	N[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](N[5a]C[5a,6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a](N[5a]C[5a,6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){2|H<1>,5|C<3>}	S(C[6a]C[6a]2)2(O)2	123.1563	0.356	3	123.1563	0.127	3	123.1563	0.127	3	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	N[6]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](N[6]C[6,6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a](N[6]C[6,6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){2|H<1>,5|C<3>}	S(C[6a]C[6a]2)2(O)2	123.0472	0.800	5	123.0472	0.639	5	123.0472	0.639	5	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	N[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(SC[6a]OO)	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]S)	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>}	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]S){1|O<1>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)2(O)2	121.7515	0.777	2	121.7515	0.604	2	121.7515	0.604	2	122.7753	3.816	259	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SCOO)	C[6a](C[6]C[6]N[6])(C[6a]C[6a]Ir)(C[6a]C[6a]S)	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>}	C[6a](C[6]C[6]N[6])(C[6a]C[6a]Ir)(C[6a]C[6a]S){3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	123.6780	0.000	1	123.6780	0.000	1	123.6780	0.000	1	121.7326	4.585	12	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SCOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S){1|N<2>,3|H<1>,5|C<3>}	S(C[6a]C[6a]2)(CH3)(O)2	119.3920	1.147	3	119.3920	1.316	3	119.3920	1.316	3	121.7326	4.585	12	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	124.3250	0.000	1	124.3250	0.000	1	124.3250	0.000	1	121.7326	4.585	12	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	121.4330	0.000	1	121.4330	0.000	1	123.5253	3.287	3	121.7326	4.585	12	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NNiC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NNiC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	124.6320	0.000	1	124.6320	0.000	1	123.5253	3.287	3	121.7326	4.585	12	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCOO)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(NOO)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	124.5110	0.000	1	124.5110	0.000	1	123.5253	3.287	3	121.7326	4.585	12	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:S-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SOOS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a]OO)(O)2	121.5520	0.741	2	121.5520	0.549	2	121.5520	0.549	2	121.7326	4.585	12	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-3:	C[6a]-3:N-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]S)2(OMn2)	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>}	C[6a](C[6a]C[6a]S)2(OMn2){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NMnCC)(O)2	120.4660	0.907	2	120.4660	0.822	2	120.4660	0.822	2	121.7326	4.585	12	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:3:	3:4:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C[5]-3:	C[6a]-3:C-4:N-2:O-1:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[5]C[5]2)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[5]C[5]2){2|H<1>,5|C<3>}	S(C[6a]C[6a]2)(CH3)(NC)(O)	118.9115	0.377	2	118.9115	0.142	2	118.9115	0.142	2	118.9115	0.142	2	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:N-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(SO3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(NH3)	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>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(NH3){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(O)3	125.6890	0.000	1	125.6890	0.000	1	125.6890	0.000	1	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	123.3270	0.000	1	123.3270	0.000	1	123.3270	0.000	1	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCoOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCoOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	121.0830	0.000	1	121.0830	0.000	1	120.5728	3.906	19	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(O)3	120.3890	0.000	1	121.2618	0.579	9	120.5728	3.906	19	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	120.9830	0.000	1	121.2618	0.579	9	120.5728	3.906	19	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	121.3362	0.918	5	121.2618	0.579	9	120.5728	3.906	19	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(O)3	121.8660	0.000	1	121.2618	0.579	9	120.5728	3.906	19	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|H<1>,1|N<4>}	S(C[6a]C[6a]2)(O)3	121.4370	0.000	1	121.2618	0.579	9	120.5728	3.906	19	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHP)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHP){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(O)3	121.3750	0.000	1	121.3750	0.000	1	120.5728	3.906	19	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(O)3	123.0600	0.000	1	120.0914	6.951	7	120.5728	3.906	19	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(O)3	C[6a](C[6a]C[6a]C)2(SO3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(O)3	119.5967	2.507	6	120.0914	6.951	7	120.5728	3.906	19	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SO3)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(O)3	116.4300	0.000	1	116.4300	0.000	1	120.5728	3.906	19	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	120.4433	0.414	3	121.0252	0.764	5	121.0252	0.764	5	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NH3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(O)3	121.8980	0.419	2	121.0252	0.764	5	121.0252	0.764	5	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PCCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PCCH){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(O)3	123.0230	0.000	1	123.0230	0.000	1	121.9752	1.331	10	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[5]2H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[5]2H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(O)3	121.5930	0.000	1	121.5930	0.000	1	121.9752	1.331	10	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6]2H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6]2H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(O)3	121.3280	0.628	2	121.3033	0.199	3	121.9752	1.331	10	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6]2H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6]2H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	121.2540	0.000	1	121.3033	0.199	3	121.9752	1.331	10	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(O)3	122.3780	2.134	2	122.5245	2.353	4	121.9752	1.331	10	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	122.6710	1.556	2	122.5245	2.353	4	121.9752	1.331	10	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]CH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]CH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	121.1280	0.000	1	121.1280	0.000	1	121.9752	1.331	10	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SO3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SO3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	125.1219	0.503	12	125.1219	0.253	12	125.1219	0.253	12	122.2134	5.568	48	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:C-4:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]C)(SNOO)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]S)(CH3){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(NC[6])(O)2	120.2730	0.000	1	120.2730	0.000	1	120.2730	0.000	1	121.0918	6.450	46	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OCd)(O)2	123.2020	0.000	1	123.2020	0.000	1	122.9926	0.382	7	121.0918	6.450	46	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OMn)(O)2	122.9577	0.669	6	122.9577	0.448	6	122.9926	0.382	7	121.0918	6.450	46	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]C)(SNOO)	C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|O<2>}	S(C[6a]C[6a]2)(NC[6])(O)2	118.5050	0.000	1	118.5050	0.000	1	119.7901	4.545	19	121.0918	6.450	46	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(SNOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NN)(O)2	121.2280	0.000	1	121.2280	0.000	1	119.7901	4.545	19	121.0918	6.450	46	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC)(O)2	121.7210	0.240	2	121.7210	0.058	2	119.7901	4.545	19	121.0918	6.450	46	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6])(O)2	121.7180	0.000	1	121.7180	0.000	1	119.7901	4.545	19	121.0918	6.450	46	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(NC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC)(O)2	119.8115	3.509	2	119.8115	12.316	2	119.7901	4.545	19	121.0918	6.450	46	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[3x6])(O)2	119.6960	2.128	2	119.6960	4.530	2	119.7901	4.545	19	121.0918	6.450	46	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[6])(O)2	118.9405	2.560	6	118.9405	6.555	6	119.7901	4.545	19	121.0918	6.450	46	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-2:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[6a])(O)2	119.6150	2.063	4	119.6150	4.254	4	119.7901	4.545	19	121.0918	6.450	46	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(OC[6])(O)2	118.8140	4.261	2	118.8140	18.156	2	118.8913	9.974	6	121.0918	6.450	46	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.9300	3.250	4	118.9300	10.565	4	118.8913	9.974	6	121.0918	6.450	46	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2Pd)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2Pd){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OPd)(O)2	122.4900	0.000	1	123.0495	1.602	13	123.0495	1.602	13	121.0918	6.450	46	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:2:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:O-2:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2Pd)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2Pd){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OPd)(O)2	123.0962	1.310	12	123.0495	1.602	13	123.0495	1.602	13	121.0918	6.450	46	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:2:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:O-2:O-2:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2Pd)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2Pd){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OPd)(OB)(O)	123.7360	0.000	1	123.7360	0.000	1	123.7360	0.000	1	123.7360	0.000	1	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.6065	0.545	2	122.6065	0.297	2	121.4645	3.862	6	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	122.1880	0.000	1	122.1880	0.000	1	121.4645	3.862	6	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)2	122.3410	0.000	1	122.3410	0.000	1	121.4645	3.862	6	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SC[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)(O)2	119.5225	2.751	2	119.5225	7.570	2	121.4645	3.862	6	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[5]CC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[5]CC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	128.3950	0.000	1	128.3950	0.000	1	128.3950	0.000	1	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2(O)2	122.0670	0.000	1	122.0670	0.000	1	122.1137	10.207	12	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[5]CC)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[5]CC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	128.0050	0.132	2	128.0050	0.017	2	122.1137	10.207	12	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|H<1>,1|S<4>}	S(C[6a]C[6a]2)2(O)2	122.2370	0.000	1	121.8017	0.466	3	122.1137	10.207	12	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	121.5840	0.805	2	121.8017	0.466	3	122.1137	10.207	12	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHN)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	122.8440	0.000	1	122.8440	0.000	1	122.1137	10.207	12	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CSnCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CSnCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2(O)2	122.0080	0.000	1	122.0080	0.000	1	122.1137	10.207	12	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)2(O)2	119.0665	2.122	2	119.2578	2.818	4	122.1137	10.207	12	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)2(O)2	119.4490	1.950	2	119.2578	2.818	4	122.1137	10.207	12	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(SNOO)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(CF3)	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>}	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(CF3){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NHH)(O)2	126.1580	0.000	1	126.1580	0.000	1	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NCH)(O)2	123.1870	0.000	1	121.5720	5.216	2	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	119.9570	0.000	1	121.5720	5.216	2	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	S(C[6a]C[6a]2)(NCS)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCS)(O)2	120.9700	0.918	3	120.9700	0.843	3	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[3]S)(O)2	121.1590	0.007	2	121.1590	0.000	2	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	121.5900	0.000	1	121.5900	0.000	1	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHS)(O)2	121.2810	0.000	1	121.2810	0.000	1	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6a]HN)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6a]HN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.7420	0.000	1	118.7420	0.000	1	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	121.4360	0.400	2	121.7998	0.177	24	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	121.3945	0.511	2	121.7998	0.177	24	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCH)(O)2	121.8767	0.393	20	121.7998	0.177	24	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	121.4340	0.000	1	121.4340	0.000	1	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.6697	0.700	19	122.6613	0.461	36	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.6519	0.676	17	122.6613	0.461	36	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	121.9115	0.713	2	121.5887	0.840	7	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	121.1885	1.948	2	121.5887	0.840	7	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NHH)(O)2	121.6403	0.314	3	121.5887	0.840	7	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHO){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NHH)(O)2	122.9850	0.000	1	122.9850	0.000	1	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CSiCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CSiCH){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.1570	0.000	1	123.1570	0.000	1	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(NCH)(O)2	124.8690	0.000	1	124.8690	0.000	1	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CF3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CF3){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	123.7650	0.379	2	123.7650	0.144	2	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NCC)(O)2	119.4305	3.976	2	119.4305	15.809	2	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NCH)(O)2	119.7635	2.633	6	119.7635	6.933	6	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	120.3815	2.140	2	120.3815	4.581	2	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.6985	2.569	2	119.6985	6.599	2	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	S(C[6a]C[6a]2)(NHH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NHH)(O)2	119.4360	3.009	2	119.4360	9.057	2	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	S(C[6a]C[6a]2)(NHN)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NHN)(O)2	119.4513	1.866	4	119.4513	3.481	4	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	S(C[6a]C[6a]2)(NHP)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NHP)(O)2	119.4655	1.333	2	119.4655	1.777	2	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	S(C[6a]C[6a]2)(NRuC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NRuC)(O)2	120.1875	4.463	2	120.1875	19.914	2	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NCC)(O)2	119.3485	2.693	4	119.3485	7.253	4	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NCH)(O)2	119.2633	1.906	10	119.4722	3.750	11	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(NCH)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NCH)(O)2	121.5610	0.000	1	119.4722	3.750	11	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	119.5795	2.080	4	119.5795	4.325	4	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	119.5518	1.984	16	119.5518	3.936	16	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.6530	0.092	2	119.6530	0.008	2	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.8435	1.915	4	119.8435	3.668	4	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[6a]Nb)(O)2	119.4955	1.916	4	119.4955	3.671	4	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(NFeC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NFeC)(O)2	119.6465	1.948	18	119.6465	3.794	18	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(NGaC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NGaC)(O)2	119.7830	2.425	2	119.7830	5.882	2	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(NHO)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NHO)(O)2	119.3552	1.037	4	119.3552	1.075	4	120.8563	4.191	175	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	119.3277	2.325	8	119.3277	5.404	8	119.2901	4.337	10	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N[3]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SN[3]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	119.1395	1.071	2	119.1395	1.148	2	119.2901	4.337	10	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.8590	0.000	1	122.7580	1.641	3	120.1114	4.047	17	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.1900	0.000	1	122.7580	1.641	3	120.1114	4.047	17	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.2250	0.000	1	122.7580	1.641	3	120.1114	4.047	17	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.5442	1.663	14	119.5442	2.766	14	120.1114	4.047	17	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.5960	0.000	1	120.5960	0.000	1	119.8120	6.221	3	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.4200	3.394	2	119.4200	11.520	2	119.8120	6.221	3	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SN[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	119.2615	3.464	2	119.2615	12.000	2	119.2615	12.000	2	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SN[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	119.1960	3.226	2	119.1960	10.406	2	119.1960	10.406	2	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.7410	0.000	1	122.7410	0.000	1	122.7410	0.000	1	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[6]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6]HH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6]HH){1|C<3>,1|C<4>,1|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	121.5470	0.000	1	121.5470	0.000	1	121.5470	0.000	1	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	N[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SN[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(N[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	119.2145	2.429	2	119.2145	5.900	2	119.2145	5.900	2	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:O-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2Pd)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2Pd){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OPd2)(O)2	121.7760	0.000	1	121.7760	0.000	1	121.7760	0.000	1	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]OO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]OO){1|C<3>,1|H<1>,1|S<4>}	S(C[6a]C[6a]2)2(O)2	126.3480	0.691	4	126.3480	0.477	4	126.3480	0.477	4	120.9005	5.352	237	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-2:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(NFeC)(OCo)(O)	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NFeC)(OCo)(O)	119.5585	3.238	4	119.5585	10.487	4	119.5630	5.705	18	119.7665	5.553	20	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-2:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(NFeC)(OFe)(O)	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NFeC)(OFe)(O)	119.5784	2.337	10	119.5784	5.461	10	119.5630	5.705	18	119.7665	5.553	20	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-3:O-2:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(NFeC)(OMn)(O)	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NFeC)(OMn)(O)	119.5290	2.336	4	119.5290	5.455	4	119.5630	5.705	18	119.7665	5.553	20	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:3:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:Si-4:	C[6a]-3:C-3:N-2:O-1:	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SiC3)	S(C[6a]C[6a]2)(CSiC)(NS)(O)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SCNO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SiC3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CSiC)(NS)(O)	121.5980	1.032	2	121.5980	1.066	2	121.5980	1.066	2	119.7665	5.553	20	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CH3){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	123.1860	0.000	1	123.1860	0.000	1	120.8792	5.417	6	120.6100	6.069	13	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6a]HH)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6a]HH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CF3)(O)2	123.4370	0.000	1	123.4370	0.000	1	120.8792	5.417	6	120.6100	6.069	13	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	S(C[6a]C[6a]2)(CCCH)(O)2	C[6a](C[6a]C[6a]C)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(CCCH)(O)2	119.7090	2.230	2	119.7090	4.974	2	120.8792	5.417	6	120.6100	6.069	13	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(CCCH)(O)2	C[6a](C[6a]C[6a]C)2(SCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(CCCH)(O)2	119.6170	2.079	2	119.6170	4.322	2	120.8792	5.417	6	120.6100	6.069	13	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[5]-4:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SC[5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	119.2360	2.325	2	119.2360	5.405	2	119.2360	5.405	2	120.6100	6.069	13	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:N-4:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SNOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(NReCC)(O)2	C[6a](C[6a]C[6a]C)2(SNOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NReCC)(O)2	119.5333	0.795	4	119.5333	0.632	4	119.5333	0.632	4	120.6100	6.069	13	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SCOO)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SCOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)(O)2	126.0500	0.000	1	126.0500	0.000	1	126.0500	0.000	1	120.6100	6.069	13	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	3:4:2:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:N-2:O-1:	C[6a](C[6a]C[6a]C)2(SCNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	S(C[6a]C[6a]2)(CH3)(NC)(O)	C[6a](C[6a]C[6a]C)2(SCNO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CH3)(NC)(O)	119.4055	0.595	2	119.4055	0.354	2	119.4055	0.354	2	119.4055	0.354	2	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SC[3,5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(O)2	119.2755	0.539	4	119.2755	0.291	4	119.4698	1.205	16	119.4698	1.205	16	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	3:3:4:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:C-4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]C)2(SC[3,5]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	119.5346	1.243	12	119.5346	1.545	12	119.4698	1.205	16	119.4698	1.205	16	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	4:3:3:	3:1:1:1:	C[6a]-3:C[6a]-3:S-4:	P-4:C[6a]-3:C[6a]-3:	C[6a]-3:O-1:O-1:O-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SO3)	C[6a](PC[6a]C[6]H)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a](PC[6a]C[6]H)(C[6a]C[6a]H)(C[6a]C[6a]S){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(O)3	122.8620	0.000	1	122.8620	0.000	1	122.8620	0.000	1	122.8620	0.000	1	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	3:3:4:	4:3:3:	3:2:4:1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[6a]-3:N-2:C-4:O-1:	C[6a](C[6a]C[5,6]C[6a])(C[6a]C[6a]H)(SCNO)	C[6a](C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]H)(C[6a]C[6a]S)	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>}	C[6a](C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]H)(C[6a]C[6a]S){2|C<4>,3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(NC[6a])(CH3)(O)	118.9020	0.000	1	118.9020	0.000	1	118.9020	0.000	1	118.9020	0.000	1	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	4:3:3:	3:3:1:	4:3:1:1:	S-4:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[5,5,6]-4:C[6a]-3:O-1:O-1:	C[6a](SC[5,5,6]OO)(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5,5,6]C[5,6]2O[5,5])(C[6a]C[6a]2)(O)2	119.2735	0.289	2	119.2735	0.084	2	119.2735	0.084	2	119.3058	0.836	4	119.6923	1.651	19023	119.7300	1.715	19431
643	643	952	0:SP2_SP2_SP3	C[6a]	C[6a]	S	4:3:3:	3:3:1:	4:3:1:1:	S-4:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[5,6,6]-4:C[6a]-3:O-1:O-1:	C[6a](SC[5,6,6]OO)(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	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>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	119.3380	1.556	2	119.3380	2.420	2	119.3380	2.420	2	119.3058	0.836	4	119.6923	1.651	19023	119.7300	1.715	19431