727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]S[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]S[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|S<2>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a]){3|C<3>}	128.7290	0.000	1	128.7290	0.000	1	128.7290	0.000	1	137.9551	6.639	30	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-2:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[3x6]N[5a])	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[3x6]N[5a]){1|C<3>,1|N<2>,3|C<4>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a]){1|N<2>,2|C<3>}	139.1970	0.000	1	139.1970	0.000	1	139.2920	0.298	22	137.9551	6.639	30	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-2:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]N[5a])	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]N[5a]){1|N<2>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>}	138.7000	0.000	1	138.8007	0.047	3	139.2920	0.298	22	137.9551	6.639	30	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-2:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]N[5a])	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|S<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]N[5a]){2|C<3>,2|N<2>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a]){1|C<3>,1|N<2>,1|S<2>}	138.6520	0.000	1	138.8007	0.047	3	139.2920	0.298	22	137.9551	6.639	30	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-2:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]N[5a])	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){2|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]N[5a]){1|N<2>,1|O<2>,2|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a]){1|N<2>,2|C<3>}	139.0500	0.000	1	138.8007	0.047	3	139.2920	0.298	22	137.9551	6.639	30	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-2:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a])	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>}	139.5263	0.061	3	139.4104	0.372	12	139.2920	0.298	22	137.9551	6.639	30	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-2:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a])	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){2|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a]){1|N<2>,2|C<3>}	139.3718	0.710	9	139.4104	0.372	12	139.2920	0.298	22	137.9551	6.639	30	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-2:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){1|C<3>,1|N<2>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a]){1|N<2>,2|C<3>}	138.9383	0.308	3	139.3168	0.234	6	139.2920	0.298	22	137.9551	6.639	30	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-2:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){2|C<4>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){1|C<3>,1|N<2>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>}	139.6953	0.243	3	139.3168	0.234	6	139.2920	0.298	22	137.9551	6.639	30	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:N[5a]-2:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a]){1|C<4>,2|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a]){1|C<4>,2|C<3>}	135.6620	0.054	2	135.0713	0.604	7	135.0713	0.604	7	137.9551	6.639	30	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:N[5a]-2:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a]){3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(N[5a]C[5a]){3|C<3>}	134.8350	0.813	5	135.0713	0.604	7	135.0713	0.604	7	137.9551	6.639	30	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]Br)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|Br<1>,3|H<1>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]Br){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	136.4310	0.000	1	136.4310	0.000	1	132.0175	8.756	13	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a]){1|C<3>,1|N<2>,2|S<2>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a]){1|C<3>,1|S<2>,2|N<2>}	132.7405	0.064	2	132.3743	0.107	6	132.0175	8.756	13	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a]){2|C<3>,2|S<2>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a]){1|N<2>,1|S<2>,2|C<3>}	132.1912	0.209	4	132.3743	0.107	6	132.0175	8.756	13	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a]){1|N<2>,3|C<3>}	132.9640	0.130	2	132.9640	0.017	2	132.0175	8.756	13	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C[6])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C[6]){1|N<2>,3|C<3>}	132.5200	0.000	1	132.5200	0.000	1	132.0175	8.756	13	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]C[6])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]C[6]){1|S<2>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a]){1|N<2>,3|C<3>}	135.1190	0.000	1	135.1190	0.000	1	132.0175	8.756	13	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](C[5a,5a]S[5a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]O)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)	C[5a,5a](C[5a,5a]S[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|O<1>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]O){1|C<3>,1|S<2>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H){1|C<3>,1|S<2>}	126.0110	0.000	1	126.0110	0.000	1	132.0175	8.756	13	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](C[5a,5a]S[5a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]O)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]I)	C[5a,5a](C[5a,5a]S[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|I<1>,1|O<1>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]O){1|C<3>,1|S<2>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]I){1|C<3>,1|S<2>}	125.9730	0.000	1	125.9730	0.000	1	132.0175	8.756	13	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	134.5135	0.661	2	133.2782	1.515	5	133.9072	1.237	10	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|O<1>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C){1|O<1>,2|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	132.4547	0.517	3	133.2782	1.515	5	133.9072	1.237	10	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a])	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	134.8175	0.670	2	134.8175	0.448	2	133.9072	1.237	10	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	134.0940	0.144	2	134.3487	0.205	3	133.9072	1.237	10	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){3|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	134.8580	0.000	1	134.3487	0.205	3	133.9072	1.237	10	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|H<1>,2|C<4>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,4|C<3>}	134.4990	0.000	1	134.4990	0.000	1	136.9181	3.207	40	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a])	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a]){1|C<4>,4|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,4|C<3>}	135.2475	3.502	2	135.2475	12.266	2	136.9181	3.207	40	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C){3|C<3>}	135.6820	0.286	3	135.8025	0.113	4	136.9181	3.207	40	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,3|H<1>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	136.1640	0.000	1	135.8025	0.113	4	136.9181	3.207	40	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,4|C<3>}	136.1952	0.234	4	135.8047	0.530	10	136.9181	3.207	40	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){5|C<3>}	135.5443	0.848	6	135.8047	0.530	10	136.9181	3.207	40	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[6a]N[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|O<1>,2|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C){1|C<3>,1|N<2>,1|O<1>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[6a]N[5a]){4|C<3>}	135.0460	0.000	1	135.0460	0.000	1	136.9181	3.207	40	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]N[5a]C)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<1>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C){1|C<3>,1|N<2>,1|O<1>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]N[5a]C){2|C<3>}	132.4500	0.000	1	132.4500	0.000	1	136.9181	3.207	40	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]N[5a]H)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C){1|N<2>,2|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]N[5a]H){2|C<3>}	139.0610	0.000	1	136.9305	9.078	2	136.9181	3.207	40	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]N[5a]H)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|H<1>,1|O<1>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C){1|C<3>,1|N<2>,1|O<1>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]N[5a]H){2|C<3>}	134.8000	0.000	1	136.9305	9.078	2	136.9181	3.207	40	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a])	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]N[5a]H)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a]){1|C<4>,1|N<2>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]N[5a]H){2|C<3>}	137.9670	0.000	1	138.0490	0.013	2	136.9181	3.207	40	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a])	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]N[5a]H)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,2|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a]){1|N<2>,4|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]N[5a]H){2|C<3>}	138.1310	0.000	1	138.0490	0.013	2	136.9181	3.207	40	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[6a]N[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,2|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){1|N<2>,2|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[6a]N[5a]){4|C<3>}	137.6630	0.000	1	137.6630	0.000	1	136.9181	3.207	40	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){2|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	138.8084	0.286	9	138.5415	0.431	11	136.9181	3.207	40	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){2|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|N<2>,4|C<3>}	137.3405	0.357	2	138.5415	0.431	11	136.9181	3.207	40	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]H)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,2|H<1>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]H){2|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	138.4450	0.169	4	138.4450	0.029	4	136.9181	3.207	40	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|H<1>,1|S<4>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S){2|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	137.6170	0.000	1	137.6170	0.000	1	136.9181	3.207	40	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	C[5a,5a]-3:C[5a,6]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a,6]C[5a])(S[5a]C[5a,6])(N[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6]C[5a,6]C[6])	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a,5a](N[5a,5a]C[5a,6]C[5a])(S[5a]C[5a,6])(N[5a]C[5a]){1|Br<1>,1|C<3>,2|C<4>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|Br<1>,4|C<3>}	134.6010	0.000	1	134.6010	0.000	1	134.6010	0.000	1	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|Br<1>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|Br<1>,4|C<3>}	133.5350	0.000	1	134.1691	0.242	8	134.1337	0.223	9	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|C<4>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|C<4>,4|C<3>}	134.2753	0.224	3	134.1691	0.242	8	134.1337	0.223	9	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,4|C<3>}	134.5503	0.128	3	134.1691	0.242	8	134.1337	0.223	9	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|S<2>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|S<2>,4|C<3>}	133.3410	0.000	1	134.1691	0.242	8	134.1337	0.223	9	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]I)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|I<1>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]I){3|C<3>}	133.8500	0.000	1	133.8500	0.000	1	134.1337	0.223	9	135.2579	7.220	73	136.0435	8.501	103	136.0435	8.501	103
727	181	519	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a]){1|C<3>,1|N<2>,2|S<2>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a]){1|C<3>,1|S<2>,2|N<2>}	132.7390	0.000	1	132.7057	0.015	3	132.6380	0.093	14	132.6380	0.093	14	132.6380	0.093	14	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a]){2|C<3>,2|S<2>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a]){1|N<2>,1|S<2>,2|C<3>}	132.6890	0.168	2	132.7057	0.015	3	132.6380	0.093	14	132.6380	0.093	14	132.6380	0.093	14	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a]){2|C<3>,2|N<2>}	132.7990	0.000	1	132.6195	0.116	11	132.6380	0.093	14	132.6380	0.093	14	132.6380	0.093	14	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a]){1|N<2>,3|C<3>}	132.6016	0.353	10	132.6195	0.116	11	132.6380	0.093	14	132.6380	0.093	14	132.6380	0.093	14	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:2:	3:3:	N[5a]-2:S[5a]-2:O-1:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]S[5a])(O)	S[5a](C[5a]N[5a]O)(S[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]S[5a]O)	C[5a](N[5a]C[5a])(S[5a]S[5a])(O){1|C<3>}	S[5a](C[5a]N[5a]O)(S[5a]C[5a]){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]S[5a]O){2|C<3>}	114.3630	0.000	1	114.3630	0.000	1	114.3630	0.000	1	114.3630	0.000	1	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:2:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]H)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(H){1|N<2>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]H)(N[5a]C[5a]){1|N<2>}	115.8430	0.000	1	115.1868	0.325	14	115.2045	0.290	16	114.2439	4.960	20	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:2:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]H)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(H){1|N<3>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]H)(N[5a]C[5a]){1|N<3>}	115.1363	0.560	13	115.1868	0.325	14	115.2045	0.290	16	114.2439	4.960	20	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:2:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]H)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(H){1|S<2>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]H)(N[5a]C[5a]){1|S<2>}	115.3285	0.295	2	115.3285	0.087	2	115.2045	0.290	16	114.2439	4.960	20	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(S)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(S){1|N<3>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|N<3>}	112.5970	0.000	1	112.5970	0.000	1	110.4015	5.359	4	114.2439	4.960	20	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(S)	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(S){1|O<2>}	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|O<2>}	107.1340	0.000	1	107.1340	0.000	1	110.4015	5.359	4	114.2439	4.960	20	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(S)	S[5a](C[5a]N[5a]S)2	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(S){1|S<2>}	S[5a](C[5a]N[5a]S)2	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|S<2>}	110.9375	0.078	2	110.9375	0.006	2	110.4015	5.359	4	114.2439	4.960	20	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:Br-1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(Br)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]Br)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Br)	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(Br){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]Br){1|C<3>,1|N<3>,1|S<2>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Br){1|C<4>,2|C<3>}	118.6950	0.016	2	118.6950	0.000	2	118.6950	0.000	2	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:Br-1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(Br)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]Br)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(Br){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br){1|Br<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]Br){3|C<3>}	117.1310	0.000	1	117.1310	0.000	1	117.1310	0.000	1	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(Br)	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]Br)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Br){1|Br<1>,1|C<4>}	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]C){1|Br<1>}	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]Br){1|C<4>}	116.2170	0.243	2	116.2170	0.059	2	116.5390	0.105	5	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(Br)	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)	N[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Br){1|C<4>,1|H<1>}	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]C){1|H<1>}	N[5a](C[5a]S[5a]Br)(C[5a]C[5a]H){1|C<4>}	116.7960	0.000	1	116.7960	0.000	1	116.5390	0.105	5	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(Br)	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]Br)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]H){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]Br){1|H<1>,2|C<3>}	116.8150	0.000	1	116.8150	0.000	1	116.5390	0.105	5	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(Br)	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]I)	N[5a](C[5a]S[5a]Br)(C[5a]C[5a]I)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Br){2|I<1>}	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]I){1|I<1>}	N[5a](C[5a]S[5a]Br)(C[5a]C[5a]I){1|I<1>}	116.6500	0.000	1	116.6500	0.000	1	116.5390	0.105	5	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl)	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)	N[5a](C[5a]C[5a]Cl)(C[5a]S[5a]Cl)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl){1|Cl<1>,1|C<4>}	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C){1|Cl<1>}	N[5a](C[5a]C[5a]Cl)(C[5a]S[5a]Cl){1|C<4>}	116.7360	0.000	1	116.7360	0.000	1	116.8582	0.139	18	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl)	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl){1|C<4>,1|H<1>}	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C){1|H<1>}	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H){1|C<4>}	116.8484	0.388	16	116.8484	0.151	16	116.8582	0.139	18	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl)	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl){1|C<4>,1|H<1>}	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H){1|C<4>}	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C){1|H<1>}	117.1370	0.000	1	117.1370	0.000	1	116.8582	0.139	18	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]H)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]H){1|C<3>,1|N<3>,1|S<2>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H){1|C<4>,2|C<3>}	117.1677	1.091	4	117.1677	1.190	4	117.0942	0.920	5	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(H){2|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H){1|C<3>,1|S<2>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H){1|C<3>,1|S<2>}	116.8000	0.000	1	116.8000	0.000	1	117.0942	0.920	5	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]H)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(H){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]H){2|C<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H){1|C<3>,1|H<1>,1|N<2>}	117.7620	0.213	4	117.7620	0.045	4	117.7620	0.045	4	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H){1|H<1>,2|C<3>}	117.2240	0.554	6	117.3011	0.297	7	117.3011	0.297	7	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H){3|C<3>}	117.7640	0.000	1	117.3011	0.297	7	117.3011	0.297	7	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]B[5,5]C[5a])(C[5a]N[5a]H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|B<4>,1|H<1>}	S[5a](C[5a]B[5,5]C[5a])(C[5a]N[5a]H){1|H<1>,1|N<4>,2|O<2>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H){1|B<4>}	115.2240	0.000	1	115.2240	0.000	1	115.8466	0.207	27	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	N[5a](C[5a]C[5a]2)(C[5a]S[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){2|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]N[5a]H){3|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]H){3|C<3>}	116.0065	0.274	2	116.0065	0.075	2	115.8466	0.207	27	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|C<3>}	116.0350	0.196	5	116.0350	0.038	5	115.8466	0.207	27	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>}	115.6385	0.074	2	115.6385	0.006	2	115.8466	0.207	27	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){2|C<4>}	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H){1|C<3>,1|H<1>,2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|C<4>}	115.5440	0.000	1	115.7523	0.049	3	115.8466	0.207	27	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){2|C<4>}	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H){1|H<1>,3|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|C<4>}	115.8565	0.182	2	115.7523	0.049	3	115.8466	0.207	27	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){2|C<4>}	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|C<4>}	115.2480	0.075	2	115.4177	0.113	4	115.8466	0.207	27	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){2|C<4>}	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H){1|H<1>,1|N<3>,2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|C<4>}	115.5875	0.467	2	115.4177	0.113	4	115.8466	0.207	27	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>}	116.0010	0.208	4	116.0010	0.043	4	115.8466	0.207	27	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	N[5a](C[5a]C[5a]2)(C[5a]S[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]H){1|H<1>,1|N<2>,1|N<3>}	115.5480	0.000	1	115.5480	0.000	1	115.8466	0.207	27	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|H<1>}	116.4435	1.341	2	116.4435	1.799	2	115.8466	0.207	27	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H){1|H<1>,2|N<3>}	115.9340	0.438	3	115.9340	0.192	3	115.8466	0.207	27	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:I-1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(I)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]I)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]I)	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(I){2|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]I){1|C<3>,1|S<2>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]I){1|C<3>,1|S<2>}	116.1150	0.000	1	116.1150	0.000	1	116.1150	0.000	1	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]I)(C[5a]N[5a]I)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]I)	C[5a](N[5a]C[5a])(S[5a]C[5a])(I){1|H<1>,1|I<1>}	S[5a](C[5a]C[5a]I)(C[5a]N[5a]I){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]I){1|I<1>}	115.3460	0.000	1	115.3460	0.000	1	115.3460	0.000	1	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:1:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(S)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(S){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	111.6220	2.666	2	111.6220	7.106	2	111.6220	7.106	2	116.4501	1.476	73	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:2:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]N[5a])(NN)	S[5a](C[5a]N[5a]N)(N[5a]C[5a])	N[5a](C[5a]N[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]N[5a])(NN){1|C<4>}	S[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]S[5a]N)	113.3445	0.982	2	113.3445	0.965	2	113.3445	0.965	2	112.6730	1.835	3	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:2:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]N[5a])(SSn)	S[5a](C[5a]N[5a]S)(N[5a]C[5a])	N[5a](C[5a]N[5a]S)(C[5a]S[5a]S)	C[5a](N[5a]C[5a])(S[5a]N[5a])(SSn){1|S<2>}	S[5a](C[5a]N[5a]S)(N[5a]C[5a]){1|S<2>}	N[5a](C[5a]N[5a]S)(C[5a]S[5a]S)	111.3300	0.000	1	111.3300	0.000	1	111.3300	0.000	1	112.6730	1.835	3	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC)	S[5a](C[5a]N[5a]C)2	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC){1|C<2>}	S[5a](C[5a]N[5a]C)2	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|C<2>}	114.1490	0.016	2	114.1490	0.000	2	114.5740	0.542	3	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN){1|N<2>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|N<2>}	115.4240	0.000	1	115.4240	0.000	1	114.5740	0.542	3	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	113.6928	0.378	6	113.6928	0.143	6	113.7042	1.935	24	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]P)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|P<3>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]P)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|P<3>}	112.9940	0.000	1	112.9940	0.000	1	113.7042	1.935	24	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|S<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<2>}	114.7780	0.000	1	114.8380	0.003	3	113.7042	1.935	24	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|S<4>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<4>}	114.8680	0.030	2	114.8380	0.003	3	113.7042	1.935	24	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]N[5a]N)2	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|N<3>}	S[5a](C[5a]N[5a]N)2	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|N<3>}	113.5140	0.605	2	113.5140	0.366	2	113.7042	1.935	24	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[5])	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[5]){1|C<2>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<2>}	113.5640	0.000	1	113.5640	0.000	1	113.7042	1.935	24	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NH){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	113.1025	0.168	2	113.1025	0.028	2	113.7042	1.935	24	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	114.8475	0.288	2	114.8475	0.083	2	113.7042	1.935	24	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN){1|H<1>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|H<1>}	114.4430	0.000	1	114.4430	0.000	1	113.7042	1.935	24	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN){1|S<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<2>}	115.3195	0.216	2	115.3195	0.047	2	113.7042	1.935	24	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]N[5a]N[6])(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN){1|N<3>}	S[5a](C[5a]N[5a]N[6])(C[5a]N[5a]N){2|C<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|N<3>}	114.4730	0.000	1	114.4730	0.000	1	113.7042	1.935	24	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NS)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NS){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	111.0630	2.024	3	111.0630	4.095	3	113.7042	1.935	24	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O){2|C<3>}	N[5a](C[5a]S[5a]O)(N[5a]C[5a]){1|C<3>}	113.5500	0.000	1	113.5500	0.000	1	115.6522	2.060	4	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O)	N[5a](C[5a]S[5a]O)(N[5a]C[5a]){1|C<4>}	116.3210	0.000	1	116.3210	0.000	1	115.6522	2.060	4	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC){1|N<3>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	N[5a](C[5a]S[5a]O)(N[5a]C[5a]){1|N<3>}	116.7470	0.000	1	116.7470	0.000	1	115.6522	2.060	4	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC){1|S<1>}	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]O)(N[5a]C[5a]){1|S<1>}	115.9910	0.000	1	115.9910	0.000	1	115.6522	2.060	4	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S){2|C<3>}	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|C<3>}	114.6293	0.098	3	114.6293	0.010	3	114.5487	0.580	68	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|C<4>}	114.4491	0.753	14	114.4491	0.566	14	114.5487	0.580	68	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|H<1>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|H<1>}	113.9070	0.000	1	113.9070	0.000	1	114.5487	0.580	68	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|N<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|N<2>}	115.2637	0.093	3	114.6987	0.333	11	114.5487	0.580	68	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|N<3>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|N<3>}	114.4869	0.534	8	114.6987	0.333	11	114.5487	0.580	68	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]S)2	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|S<2>}	S[5a](C[5a]N[5a]S)2	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|S<2>}	114.5470	0.893	27	114.5470	0.797	27	114.5487	0.580	68	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC[6])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC[6]){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S){2|C<3>}	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|C<3>}	114.1780	0.000	1	114.1780	0.000	1	114.5487	0.580	68	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC[6a])	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC[6a]){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|C<4>}	114.4873	1.003	4	114.4873	1.005	4	114.5487	0.580	68	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SP)	S[5a](C[5a]N[5a]S)2	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SP){1|S<2>}	S[5a](C[5a]N[5a]S)2	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|S<2>}	115.3710	0.252	2	115.3710	0.063	2	114.5487	0.580	68	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SS)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SS){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|C<4>}	115.0180	0.000	1	115.0180	0.000	1	114.5487	0.580	68	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SS)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SS){1|H<1>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|H<1>}	115.2140	0.000	1	115.2140	0.000	1	114.5487	0.580	68	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SS)	S[5a](C[5a]N[5a]S)2	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SS){1|S<1>}	S[5a](C[5a]N[5a]S)2	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|S<1>}	113.9140	0.197	2	113.9140	0.039	2	114.5487	0.580	68	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SSn)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SSn){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|C<4>}	113.8470	0.000	1	113.8470	0.000	1	114.5487	0.580	68	114.3894	1.123	99	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.6950	0.000	1	116.6950	0.000	1	116.6950	0.000	1	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(NC)	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]N[5a]N)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(NC){1|C<3>,1|C<4>}	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]N[5a]N){1|C<3>,1|O<2>,2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	114.1470	0.000	1	114.1470	0.000	1	114.1470	0.000	1	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	116.1109	0.847	18	116.1109	0.718	18	115.6771	2.796	27	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5]){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	114.9010	0.170	2	114.9010	0.029	2	115.6771	2.796	27	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5a]){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	115.1497	1.906	3	115.1497	3.634	3	115.6771	2.796	27	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	115.4950	0.000	1	115.4950	0.000	1	115.6771	2.796	27	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NN){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	116.7805	0.629	2	116.7805	0.395	2	115.6771	2.796	27	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NP)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NP){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	108.9770	0.000	1	108.9770	0.000	1	115.6771	2.796	27	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){2|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<4>}	115.3803	0.067	3	115.3803	0.004	3	114.5516	1.461	49	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	114.8630	0.000	1	114.8630	0.000	1	114.5516	1.461	49	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	114.6735	0.874	10	114.6735	0.764	10	114.5516	1.461	49	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	112.6737	2.575	4	112.6737	6.630	4	114.5516	1.461	49	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	115.0540	0.413	4	115.0540	0.171	4	114.5516	1.461	49	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	114.7317	0.993	3	114.7317	0.986	3	114.5516	1.461	49	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<4>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N){1|Fe<10>,1|N<3>,2|C<4>}	115.3740	0.000	1	115.3740	0.000	1	114.5516	1.461	49	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|N<3>,2|C<3>}	115.5320	0.595	2	115.5320	0.354	2	114.5516	1.461	49	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|H<1>,1|P<3>}	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|P<3>}	114.0210	0.000	1	114.0210	0.000	1	114.5516	1.461	49	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a])	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a]){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	114.9510	0.000	1	114.9510	0.000	1	114.5516	1.461	49	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NH)	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NH){1|Br<1>,1|C<3>}	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|Br<1>,2|C<3>}	114.2430	0.000	1	114.2430	0.000	1	114.5516	1.461	49	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	113.2050	0.000	1	113.2050	0.000	1	114.5516	1.461	49	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	115.3950	0.243	2	115.3950	0.059	2	114.5516	1.461	49	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN){2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){3|C<3>}	115.6040	0.000	1	115.6040	0.000	1	114.5516	1.461	49	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	115.4363	0.252	3	115.4363	0.064	3	114.5516	1.461	49	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	115.0345	0.439	4	115.0345	0.193	4	114.5516	1.461	49	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN){1|C<4>,1|N<2>}	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|N<2>}	114.4910	0.245	2	114.4910	0.060	2	114.5516	1.461	49	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NS)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NS){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	113.1002	0.464	5	113.1002	0.216	5	114.5516	1.461	49	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NH){1|H<1>,1|O<1>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O){1|H<1>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]H){1|O<1>}	115.1810	0.000	1	115.1810	0.000	1	115.1810	0.000	1	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:O-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(OC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(OC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O){1|H<1>,2|C<3>}	118.9032	0.316	5	118.9032	0.100	5	118.9032	0.100	5	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]O)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]O)	C[5a](N[5a]C[5a])(S[5a]C[5a])(OC){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]O){1|H<1>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]O){1|C<4>}	116.3590	0.000	1	116.3590	0.000	1	116.3590	0.000	1	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]N[5a]O)2	N[5a](C[5a]S[5a]O)(N[5a]C[5a]C)	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC){1|C<4>,1|O<1>}	S[5a](C[5a]N[5a]O)2{1|C<4>}	N[5a](C[5a]S[5a]O)(N[5a]C[5a]C){1|O<1>}	117.5530	0.100	2	117.5530	0.010	2	117.4302	0.026	5	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]N[5a]O)2	N[5a](C[5a]S[5a]O)(N[5a]C[5a]H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC){1|H<1>,1|O<1>}	S[5a](C[5a]N[5a]O)2{1|H<1>}	N[5a](C[5a]S[5a]O)(N[5a]C[5a]H){1|O<1>}	117.3483	0.145	3	117.3483	0.021	3	117.4302	0.026	5	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:P-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[5]){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P){1|H<1>,2|C<3>}	112.6740	0.000	1	112.6740	0.000	1	112.6740	0.000	1	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SB[5x3])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SB[5x3]){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	115.7200	0.000	1	115.7200	0.000	1	116.3353	1.141	41	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	116.7670	0.364	29	116.7670	0.133	29	116.3353	1.141	41	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC[6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC[6a]){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	116.6220	0.000	1	116.6220	0.000	1	116.3353	1.141	41	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SFe)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SFe){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	115.5822	0.454	9	115.5822	0.206	9	116.3353	1.141	41	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SRu)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SRu){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	110.9220	0.000	1	110.9220	0.000	1	116.3353	1.141	41	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(SC)	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(SC){1|C<3>,1|N<2>}	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S){1|C<3>,1|N<2>,1|O<1>}	116.8900	0.000	1	116.8900	0.000	1	116.8900	0.000	1	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]C[5a]N)(C[5a]S[5a]S)	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]S[5a]S){1|C<3>}	116.7050	0.341	2	116.7050	0.116	2	116.4141	2.692	12	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]S)	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	115.9630	0.000	1	115.9630	0.000	1	116.4141	2.692	12	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S)	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S){1|H<1>}	115.2545	0.121	2	115.2545	0.015	2	116.4141	2.692	12	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]S)(C[5a]N[5a]S)	N[5a](C[5a]C[5a]S)(C[5a]S[5a]S)	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC){2|S<2>}	S[5a](C[5a]C[5a]S)(C[5a]N[5a]S){1|S<2>}	N[5a](C[5a]C[5a]S)(C[5a]S[5a]S){1|S<2>}	117.4200	2.080	5	117.4200	4.327	5	116.4141	2.692	12	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[5a])	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S)	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[5a]){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S){1|H<1>}	114.9935	0.131	2	114.9935	0.017	2	116.4141	2.692	12	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a]C)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<3>,1|O<1>}	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S){1|C<3>}	N[5a](C[5a]S[5a]S)(N[5a]C[5a]C){1|O<1>}	116.6780	0.000	1	115.9896	0.446	5	115.9896	0.446	5	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a]C)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<4>,1|O<1>}	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S){1|C<4>}	N[5a](C[5a]S[5a]S)(N[5a]C[5a]C){1|O<1>}	115.8175	0.630	4	115.9896	0.446	5	115.9896	0.446	5	115.7106	2.611	150	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:2:	3:3:	N[5a]-2:S[5a]-2:C[6]-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]N[5a])(C[6]C[6]2)	S[5a](C[5a]N[5a]C[6])(N[5a]C[5a])	N[5a](C[5a]N[5a]C[6])(C[5a]S[5a]C[6])	C[5a](N[5a]C[5a])(S[5a]N[5a])(C[6]C[6]2){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]N[5a]C[6])(N[5a]C[5a]){3|C<3>}	N[5a](C[5a]N[5a]C[6])(C[5a]S[5a]C[6]){4|C<3>}	111.3590	0.000	1	111.3590	0.000	1	111.3590	0.000	1	111.6545	0.112	10	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:2:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H)	S[5a](C[5a]N[5a]N)(N[5a]C[5a])	N[5a](C[5a]N[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H){1|C<4>}	S[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]S[5a]N)	111.5152	0.237	6	111.5152	0.056	6	111.6873	0.114	9	111.6545	0.112	10	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:2:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H)	S[5a](C[5a]N[5a]N)(N[5a]C[5a])	N[5a](C[5a]N[5a]N)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H){1|N<3>}	S[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|N<3>}	N[5a](C[5a]N[5a]N)(C[5a]S[5a]N)	112.1575	0.037	2	112.1575	0.001	2	111.6873	0.114	9	111.6545	0.112	10	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:2:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]N[5a])(NHH)	S[5a](C[5a]N[5a]N)(N[5a]C[5a])	N[5a](C[5a]N[5a]N)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]N[5a])(NHH){1|N<3>}	S[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|N<3>}	N[5a](C[5a]N[5a]N)(C[5a]S[5a]N)	111.7800	0.000	1	111.7800	0.000	1	111.6873	0.114	9	111.6545	0.112	10	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCH){1|N<3>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|N<3>}	114.4275	1.129	2	114.4275	1.275	2	114.4275	1.275	2	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])	N[5a](C[5a]S[5a]C[6])(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(C[6]C[6]2){2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6]){4|C<3>}	N[5a](C[5a]S[5a]C[6])(N[5a]C[5a]){3|C<3>}	113.7960	0.059	3	113.7960	0.003	3	113.8682	0.039	5	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C[6])(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(C[6]C[6]2){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]S[5a]C[6])(N[5a]C[5a]){1|N<3>,2|C<3>}	113.9765	0.330	2	113.9765	0.109	2	113.8682	0.039	5	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCC){1|H<1>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|H<1>}	114.0250	0.000	1	114.0250	0.000	1	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCC){1|S<4>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<4>}	115.5920	0.000	1	115.5920	0.000	1	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	S[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]N){3|C<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	113.8285	0.303	2	113.8285	0.092	2	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	114.7055	0.836	21	114.7055	0.700	21	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	114.6685	0.091	2	114.8930	0.155	3	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	115.3420	0.000	1	114.8930	0.155	3	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	S[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N){3|C<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	115.1505	0.620	2	115.1505	0.385	2	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|H<1>}	114.6207	0.718	7	114.6207	0.515	7	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|O<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|O<2>}	115.4440	0.000	1	115.4440	0.000	1	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|S<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<2>}	115.1805	0.415	2	115.0552	0.251	34	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|S<4>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<4>}	115.0474	0.510	32	115.0552	0.251	34	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6]H)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6]H){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	113.9060	0.000	1	113.9060	0.000	1	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|C<4>}	S[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]N){3|C<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	113.4360	0.304	2	113.4360	0.092	2	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	114.0935	0.268	4	114.0935	0.072	4	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	113.9930	0.158	2	113.9930	0.025	2	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>}	S[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	114.0440	0.283	2	114.0440	0.080	2	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]N[5a]N)2	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|N<3>}	S[5a](C[5a]N[5a]N)2	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|N<3>}	114.6365	0.809	10	114.6365	0.655	10	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|N<2>,1|S<2>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	113.7680	0.000	1	113.7710	0.014	3	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	113.7725	0.166	2	113.7710	0.014	3	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	113.8381	0.637	23	113.8381	0.406	23	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	113.7450	0.160	6	113.7450	0.026	6	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|H<1>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|H<1>}	113.7532	0.118	5	113.7532	0.014	5	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]P)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|P<4>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]P)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|P<4>}	113.7130	0.000	1	113.7130	0.000	1	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|S<1>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<1>}	113.7650	0.000	1	113.6150	0.314	7	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|S<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<2>}	113.5812	0.681	5	113.6150	0.314	7	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|S<4>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<4>}	113.6340	0.000	1	113.6150	0.314	7	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]N)2	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|N<2>}	S[5a](C[5a]N[5a]N)2	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|N<2>}	114.4490	0.276	2	114.4490	0.076	2	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	110.1740	0.000	1	110.1740	0.000	1	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN){1|S<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<2>}	115.3650	0.000	1	115.3650	0.000	1	114.3986	0.751	142	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(N[5]C[5]2)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5])	N[5a](C[5a]S[5a]N[5])(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(N[5]C[5]2){1|C<4>,1|H<1>,1|O<1>,1|S<2>,2|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5]){1|C<4>,3|C<3>}	N[5a](C[5a]S[5a]N[5])(N[5a]C[5a]){1|C<4>,2|C<3>}	115.8307	0.521	8	115.8307	0.271	8	115.8307	0.271	8	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(N[6]C[6]2)	S[5a](C[5a]N[5a]N[6])(C[5a]N[5a]N)	N[5a](C[5a]S[5a]N[6])(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(N[6]C[6]2){1|N<2>,2|C<4>,4|H<1>}	S[5a](C[5a]N[5a]N[6])(C[5a]N[5a]N){2|C<4>}	N[5a](C[5a]S[5a]N[6])(N[5a]C[5a]){1|N<2>,2|C<4>}	114.3570	0.000	1	114.3570	0.000	1	114.3570	0.000	1	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:2:	N[5a]-2:S[5a]-2:P-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(PC[6a]2)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]P)	N[5a](C[5a]S[5a]P)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(PC[6a]2){1|N<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]P)	N[5a](C[5a]S[5a]P)(N[5a]C[5a]){1|N<2>}	112.8550	0.000	1	112.8550	0.000	1	112.8550	0.000	1	114.4444	0.817	159	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(CCC)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]C)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(CCC){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]C){1|C<3>,1|N<3>,1|S<2>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C){1|C<4>,2|C<3>}	116.5018	0.292	6	116.5018	0.086	6	116.4144	0.125	7	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(CC[6a]O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]C)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]C){2|C<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C){1|S<2>,2|C<3>}	115.8900	0.000	1	115.8900	0.000	1	116.4144	0.125	7	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(CC[6a]O)	S[5a](C[5a,6]C[5a,6]2)(C[5a]N[5a]C)	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(CC[6a]O){1|C<3>,1|C<4>}	S[5a](C[5a,6]C[5a,6]2)(C[5a]N[5a]C){1|C<3>,1|C<4>,1|S<2>}	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]C){1|C<3>,1|C<4>,2|O<2>}	115.6880	0.237	4	115.6880	0.056	4	115.6880	0.056	4	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.7590	1.710	7	116.7590	2.923	7	116.1266	1.281	32	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	115.4394	0.585	10	115.4394	0.343	10	116.1266	1.281	32	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCN){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.2920	0.000	1	116.2920	0.000	1	116.1266	1.281	32	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCO){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.9702	0.188	4	116.9702	0.035	4	116.1266	1.281	32	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5]C){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	115.0087	0.307	3	115.0087	0.094	3	116.1266	1.281	32	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]C){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	115.7090	0.850	2	115.7090	0.722	2	116.1266	1.281	32	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]O){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	117.1120	0.000	1	117.1120	0.000	1	116.1266	1.281	32	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHN){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.3850	0.000	1	116.3850	0.000	1	116.1266	1.281	32	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHP)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHP){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	115.8710	0.000	1	115.8710	0.000	1	116.1266	1.281	32	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CNO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CNO){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.8120	0.000	1	116.8120	0.000	1	116.1266	1.281	32	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(COS)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(COS){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	117.5460	0.000	1	117.5460	0.000	1	116.1266	1.281	32	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	114.5750	0.000	1	114.5750	0.000	1	114.5441	0.608	14	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|H<1>}	115.3410	0.000	1	115.3410	0.000	1	114.5441	0.608	14	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C){1|H<1>}	113.6373	0.048	3	113.6373	0.002	3	114.5441	0.608	14	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Br<1>}	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]C){1|H<1>}	115.6070	0.000	1	115.6070	0.000	1	114.5441	0.608	14	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C){1|H<1>}	115.0650	0.248	5	115.0650	0.062	5	114.5441	0.608	14	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[6]Sn)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[6]Sn){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Br<1>}	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]C){1|H<1>}	113.2110	0.000	1	113.2110	0.000	1	114.5441	0.608	14	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCrO)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCrO){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|H<1>}	114.0120	0.000	1	114.0120	0.000	1	114.5441	0.608	14	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|H<1>}	114.6340	0.000	1	114.6340	0.000	1	114.5441	0.608	14	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCO)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O)	N[5a](C[5a]S[5a]C)(N[5a]C[5a]2)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCO){1|C<3>,1|O<1>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O){1|C<3>}	N[5a](C[5a]S[5a]C)(N[5a]C[5a]2){1|C<3>,1|N<2>,1|O<1>}	116.5180	0.000	1	116.5180	0.000	1	116.5180	0.000	1	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCO)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O)	N[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCO){1|C<3>,1|O<1>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O){1|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C){1|O<1>,2|C<3>}	116.4580	0.645	2	116.4580	0.416	2	116.4580	0.416	2	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5]N[5]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5]N[5]2){2|C<3>,2|S<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,2|C<3>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|H<1>,2|C<3>,2|N<2>}	116.8820	0.354	2	116.8820	0.125	2	116.6818	0.180	9	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5]N[5]S[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5]N[5]S[5]){1|C<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	116.7420	0.000	1	116.6246	0.201	7	116.6818	0.180	9	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5]N[5]S[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5]N[5]S[5]){1|C<4>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	116.8363	0.418	4	116.6246	0.201	7	116.6818	0.180	9	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5]N[5]S[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5]N[5]S[5]){2|C<3>,2|C<4>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	116.1425	0.161	2	116.6246	0.201	7	116.6818	0.180	9	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(C[5]C[5]2)	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(C[5]C[5]2){2|C<3>,4|H<1>}	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|H<1>,2|C<3>}	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H){1|H<1>,2|C<3>}	114.2640	0.223	2	114.2640	0.050	2	114.2640	0.050	2	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[5a]C[5a]2)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]N[5a])	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]S[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[5a]C[5a]2){1|H<1>,1|N<3>,2|C<3>,2|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]N[5a]){1|N<2>,3|C<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]S[5a]){1|C<4>,2|C<3>,2|N<2>}	116.1800	0.000	1	116.1800	0.000	1	116.1800	0.000	1	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2){1|C<2>,1|S<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,4|C<3>}	116.4330	0.000	1	115.6056	0.322	7	115.6700	0.309	8	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2){1|C<4>,1|N<2>,2|C<3>,2|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,4|C<3>}	114.9135	0.306	2	115.6056	0.322	7	115.6700	0.309	8	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2){1|C<4>,1|O<1>,2|C<3>,2|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,4|C<3>}	115.8360	0.130	2	115.6056	0.322	7	115.6700	0.309	8	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2){1|H<1>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,4|C<3>}	115.6535	0.260	2	115.6056	0.322	7	115.6700	0.309	8	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]N[5a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]N[5a]2){1|O<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,2|C<3>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,2|C<3>,2|N<2>}	116.1210	0.000	1	116.1210	0.000	1	115.6700	0.309	8	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6]C[6]2)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]C[6])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C[6])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6]C[6]2){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]C[6]){1|S<2>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C[6]){1|N<2>,3|C<3>}	112.7630	0.000	1	112.7630	0.000	1	112.7630	0.000	1	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6]C[6]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6]C[6]2){1|C<4>,1|O<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6]){1|H<1>,4|C<3>}	114.8800	0.000	1	115.1125	0.108	2	115.1125	0.108	2	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6]C[6]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6]C[6]2){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6]){1|H<1>,4|C<3>}	115.3450	0.000	1	115.1125	0.108	2	115.1125	0.108	2	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(C[6]C[6]2){3|C<3>,3|H<1>}	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){3|C<3>}	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]C){1|H<1>,2|C<3>}	114.4100	0.000	1	114.4100	0.000	1	114.4100	0.000	1	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|F<1>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a]){1|N<2>,3|C<3>}	116.0400	0.000	1	115.9995	0.509	13	115.9226	0.553	14	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|H<1>,1|N<2>,1|O<2>,1|S<2>,2|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a]){1|N<2>,3|C<3>}	115.1783	0.152	3	115.9995	0.509	13	115.9226	0.553	14	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a]){1|N<2>,3|C<3>}	116.2687	0.651	9	115.9995	0.509	13	115.9226	0.553	14	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]N[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]N[5a]){4|C<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a]){1|S<2>,4|C<3>}	114.9240	0.000	1	114.9240	0.000	1	115.9226	0.553	14	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a])	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]S[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]S[5a]){2|N<2>,3|C<3>}	115.8190	0.000	1	116.5702	0.292	12	116.5702	0.292	12	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a])	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]S[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|Cl<1>,1|H<1>,1|N<2>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]S[5a]){2|N<2>,3|C<3>}	115.7250	0.000	1	116.5702	0.292	12	116.5702	0.292	12	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a])	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]S[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]S[5a]){1|C<4>,2|C<3>,2|N<2>}	116.8287	0.258	3	116.5702	0.292	12	116.5702	0.292	12	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a])	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]S[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]S[5a]){2|N<2>,3|C<3>}	116.5702	0.430	6	116.5702	0.292	12	116.5702	0.292	12	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a])	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]S[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){2|C<3>,2|H<1>,2|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]S[5a]){2|N<2>,3|C<3>}	117.3910	0.000	1	116.5702	0.292	12	116.5702	0.292	12	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2)	S[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]N[5a])	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]N[5a]){1|C<4>,1|N<2>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]S[5a]){1|C<4>,1|N<2>,3|C<3>}	118.8680	0.000	1	118.8680	0.000	1	114.8316	2.313	9	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2)	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]N[5a]){2|C<4>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]S[5a]){1|C<4>,2|H<1>,3|C<3>}	114.4893	0.033	3	114.4893	0.001	3	114.8316	2.313	9	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])	N[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[6a]S[5a]){1|C<4>,3|C<3>}	114.2470	0.120	4	114.2470	0.014	4	114.8316	2.313	9	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2)	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[6a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[6a]S[5a]){1|S<2>,4|C<3>}	114.1600	0.000	1	114.1600	0.000	1	114.8316	2.313	9	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a]){1|N<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]S[5a]){5|C<3>}	115.4390	0.000	1	115.4780	0.003	2	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a]){1|S<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]S[5a]){1|S<2>,4|C<3>}	115.5170	0.000	1	115.4780	0.003	2	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a]){1|N<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	116.1675	0.721	2	116.1675	0.519	2	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	115.2925	0.185	2	115.0543	0.187	3	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|O<1>,1|O<2>,3|C<3>}	114.5780	0.000	1	115.0543	0.187	3	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	115.0575	0.435	2	115.2367	0.265	142	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	115.7840	0.024	2	115.2367	0.265	142	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	113.8840	0.000	1	115.2367	0.265	142	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	115.0500	1.360	3	115.2367	0.265	142	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	115.8038	0.218	4	115.2367	0.265	142	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	115.0660	0.367	60	115.2367	0.265	142	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	115.3016	0.372	8	115.2367	0.265	142	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|S<2>,2|N<3>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	113.5580	0.000	1	115.2367	0.265	142	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|C<4>,4|C<3>}	115.5670	0.000	1	115.2367	0.265	142	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	115.3853	0.494	57	115.2367	0.265	142	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){5|C<3>}	115.8425	0.302	2	115.2367	0.265	142	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|C<2>,4|C<3>}	115.5310	0.000	1	115.2367	0.265	142	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]S[5a]){4|C<3>}	115.6490	0.000	1	115.9735	0.211	2	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]S[5a]){4|C<3>}	116.2980	0.000	1	115.9735	0.211	2	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a]){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|N<2>,4|C<3>}	115.5795	0.262	2	115.8830	0.195	4	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a]){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	115.9160	0.000	1	115.8830	0.195	4	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|C<3>,2|H<1>,2|N<2>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a]){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	116.4570	0.000	1	115.8830	0.195	4	115.2745	0.283	155	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|Cl<1>,1|H<1>,1|N<2>,3|C<3>}	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a]){4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|N<2>,1|O<1>,3|C<3>}	115.5130	0.000	1	115.4980	0.000	2	115.4980	0.000	2	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a]){4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|N<2>,1|O<1>,3|C<3>}	115.4830	0.000	1	115.4980	0.000	2	115.4980	0.000	2	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(NHH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]N)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(NHH){1|C<3>,1|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]N){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	114.8895	0.521	2	114.8895	0.272	2	114.8895	0.272	2	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	114.4773	1.451	3	115.6686	3.716	5	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|I<1>,2|C<3>}	117.4555	0.105	2	115.6686	3.716	5	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]N){2|C<3>}	116.5990	0.000	1	116.5990	0.000	1	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	117.2280	0.171	2	117.2557	0.285	61	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|Cl<1>,2|C<3>}	117.2760	0.069	3	117.2557	0.285	61	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	117.2597	0.580	44	117.2557	0.285	61	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|O<2>,2|C<3>}	117.2406	0.486	12	117.2557	0.285	61	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5a]H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]N){3|C<3>}	116.5970	0.725	2	116.5970	0.526	2	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6]H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	117.2815	0.192	2	117.2815	0.037	2	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6a]H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	116.4717	0.385	9	116.4717	0.149	9	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCuC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCuC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	115.8515	0.622	2	115.6185	0.295	4	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCuC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCuC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	115.3855	0.531	2	115.6185	0.295	4	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]N){1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	115.5300	0.000	1	115.5300	0.000	1	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	115.9200	0.172	3	115.6358	0.284	38	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	115.5852	0.579	30	115.6358	0.284	38	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|N<3>,2|C<3>}	115.9600	0.000	1	115.6358	0.284	38	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|O<2>,2|C<3>}	115.7205	0.305	4	115.6358	0.284	38	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	117.7500	0.000	1	117.3230	0.254	13	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	117.2874	0.509	12	117.3230	0.254	13	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHP)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHP){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	116.5660	0.000	1	116.5660	0.000	1	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NRuC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NRuC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	117.8920	0.000	1	117.8920	0.000	1	116.6330	0.937	138	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){2|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]N[5a]N){1|S<2>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){3|C<3>}	114.8600	0.000	1	114.8600	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){3|C<3>}	115.0170	0.000	1	115.0170	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]B[5,5]C[5a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){1|B<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|B<4>}	N[5a](C[5a]B[5,5]C[5a])(C[5a]S[5a]N){1|H<1>,1|N<4>,2|O<2>}	115.9110	0.000	1	115.9110	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	115.4420	0.000	1	115.4420	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){1|C<4>,1|P<3>}	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|P<3>}	114.6860	0.090	4	114.6860	0.008	4	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Br<1>,1|C<4>}	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|Br<1>}	116.7330	0.000	1	116.7330	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|Br<1>}	115.5830	0.000	1	115.5830	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Br<1>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|Br<1>}	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]N){1|C<4>}	115.7700	0.000	1	115.7700	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	115.6860	0.518	3	115.6860	0.268	3	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	114.6410	0.000	1	114.6410	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<3>}	115.9940	0.146	2	115.3134	0.337	26	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	115.2567	0.567	24	115.3134	0.337	26	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	116.0135	0.456	2	116.0135	0.208	2	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]Cl)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Cl<1>,1|H<1>}	S[5a](C[5a]C[5a]Cl)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|Cl<1>}	115.8310	0.000	1	115.8310	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	115.5145	0.138	2	115.7508	0.165	9	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	115.8183	0.439	7	115.7508	0.165	9	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	115.8578	0.556	12	115.8578	0.309	12	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	115.1174	0.875	34	115.1174	0.766	34	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]I)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|I<1>}	S[5a](C[5a]C[5a]I)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|I<1>,2|C<3>}	115.8315	0.006	2	115.8315	0.000	2	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|N<3>}	116.6611	0.552	8	116.6611	0.304	8	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N){1|Fe<10>,1|N<3>,2|C<4>}	117.1370	0.427	2	117.1370	0.182	2	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCN){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	115.9150	0.151	2	115.9150	0.023	2	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	115.8400	0.000	1	115.8400	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	114.4260	0.000	1	114.4260	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a]H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	113.8940	0.423	2	113.8940	0.179	2	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6]H){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){3|C<3>}	116.4420	0.000	1	116.4420	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]2){2|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]N[5a]N){1|S<2>,2|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N){1|O<2>,2|C<3>}	115.1780	0.000	1	115.1780	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]C)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]C){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	115.6260	0.498	4	115.6260	0.248	4	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]C)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]C){1|H<1>,1|O<2>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|O<2>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N){1|H<1>}	115.5000	0.062	2	115.5000	0.004	2	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	115.3257	0.410	7	115.1323	0.282	9	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){2|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<4>}	114.4555	0.267	2	115.1323	0.282	9	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){3|C<3>}	115.1890	0.000	1	115.1890	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<3>}	115.4970	0.000	1	115.4970	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]N)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]S[5a]N){1|C<3>}	116.4780	0.024	2	116.4780	0.001	2	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	114.9190	0.170	2	114.9190	0.029	2	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	114.3980	0.064	2	114.3980	0.004	2	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|N<3>,2|C<3>}	115.2870	0.000	1	115.2870	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]N[5a]N){1|C<3>,1|H<1>,1|S<2>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<3>}	110.9345	0.448	2	110.9345	0.200	2	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<4>}	114.4970	0.000	1	114.6954	0.080	10	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	114.9615	0.171	4	114.6954	0.080	10	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	114.7280	0.047	2	114.6954	0.080	10	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<4>}	114.3850	0.078	3	114.6954	0.080	10	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	113.3660	0.000	1	114.0130	0.837	2	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){3|C<3>}	114.6600	0.000	1	114.0130	0.837	2	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	111.5687	1.706	3	111.5687	2.910	3	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	114.0505	0.098	2	114.0505	0.010	2	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N){1|C<3>,1|H<1>,1|N<2>}	113.8475	1.765	4	113.8475	3.115	4	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	114.4866	0.564	5	113.7853	1.767	10	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	113.0840	1.558	5	113.7853	1.767	10	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[4])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C[4])(C[5a]S[5a]N){2|C<4>,2|H<1>}	114.6235	0.070	2	114.6235	0.005	2	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N){1|C<3>,1|H<1>,1|N<3>}	114.9805	0.026	2	114.9805	0.001	2	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|C<3>,1|H<1>,1|N<2>}	114.3630	0.205	3	114.7767	0.144	12	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	114.9147	0.318	9	114.7767	0.144	12	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	114.2635	0.362	4	114.2635	0.131	4	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|N<3>}	114.9890	0.000	1	114.9890	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|N<3>}	114.8950	0.000	1	114.8950	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N){1|Fe<10>,1|N<3>,2|C<4>}	115.4700	0.000	1	115.4700	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|N<3>,2|C<3>}	115.2910	0.000	1	115.2910	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|H<1>,1|P<3>}	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|P<3>}	114.3273	0.104	3	114.3273	0.011	3	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]S)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|H<1>,1|S<4>}	S[5a](C[5a]C[5a]S)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|S<4>}	114.5620	0.000	1	114.5620	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N){1|C<3>,1|H<1>,1|N<3>}	115.8210	0.000	1	115.8210	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	116.1480	0.000	1	116.1480	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[4])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N[5a](C[5a]C[5a]C[4])(C[5a]S[5a]N){2|C<4>,2|H<1>}	115.5273	0.933	3	115.5273	0.871	3	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	116.2774	0.420	16	116.2774	0.176	16	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	116.7670	0.348	3	116.7670	0.121	3	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHP)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHP){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	114.2890	0.000	1	114.2890	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHS)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHS){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	109.8760	0.000	1	109.8760	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NPtC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NPtC){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	114.4660	0.000	1	114.4660	0.000	1	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NSS)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NSS){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	116.1635	0.296	2	116.1635	0.088	2	115.1705	1.370	233	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|H<1>,1|O<1>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O){1|H<1>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]H){1|O<1>}	115.5127	0.161	3	115.5127	0.026	3	115.5127	0.026	3	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]2){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	117.0210	0.000	1	117.0307	0.009	3	117.3376	0.218	5	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]2){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	116.9390	0.000	1	117.0307	0.009	3	117.3376	0.218	5	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]2){2|C<3>,2|C<4>,2|O<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5]){1|C<4>,4|C<3>}	117.1320	0.000	1	117.0307	0.009	3	117.3376	0.218	5	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]N[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]N[5]){1|C<4>,1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	117.5270	0.000	1	117.7980	0.147	2	117.3376	0.218	5	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]N[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]N[5]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	118.0690	0.000	1	117.7980	0.147	2	117.3376	0.218	5	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]Br)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[5])	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2){1|Br<1>,1|C<3>,1|O<1>,2|C<4>,2|H<1>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]Br){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[5]){1|Br<1>,1|C<4>,3|C<3>}	116.6825	0.340	2	116.6825	0.116	2	116.1433	0.281	9	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]C)	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2){2|C<3>,2|C<4>,2|O<1>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]C){1|C<4>,2|C<3>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]C){1|C<4>,2|C<3>}	115.8940	0.000	1	115.8940	0.000	1	116.1433	0.281	9	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[5])	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2){1|H<1>,2|O<1>,3|C<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[5]){1|H<1>,4|C<3>}	116.0500	0.039	3	116.0500	0.002	3	116.1433	0.281	9	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2){1|O<1>,1|O<2>,2|C<3>,3|H<1>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>}	115.0530	0.000	1	115.0530	0.000	1	116.1433	0.281	9	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N)	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2){1|N<2>,2|C<4>,5|H<1>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N){1|H<1>,2|C<4>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H){1|N<2>,2|C<4>}	116.4140	0.348	2	116.4140	0.121	2	116.1433	0.281	9	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6]C[6]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[6])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6]C[6]2){2|C<3>,2|C<4>,4|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6]){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[6]){1|H<1>,2|C<3>,2|C<4>}	116.4226	0.481	8	116.4226	0.231	8	116.5238	0.256	12	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6]C[6]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]N[6])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6]C[6]2){1|C<3>,1|N<2>,2|C<4>,4|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6]){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]N[6]){2|C<3>,2|C<4>}	116.3290	0.201	2	116.3290	0.040	2	116.5238	0.256	12	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6]C[6]N[6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[6])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6]C[6]N[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6]){1|H<1>,1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[6]){1|H<1>,1|N<3>,3|C<3>}	117.1235	0.531	2	117.1235	0.282	2	116.5238	0.256	12	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2)	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6])	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2){2|C<3>,2|C<4>,4|H<1>}	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]2){1|S<2>,2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6]){2|C<4>,3|C<3>}	115.0930	0.409	2	115.0930	0.167	2	115.0830	0.526	7	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2)	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6])	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2){1|C<3>,3|C<4>,4|H<1>}	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]C){1|C<3>,2|C<4>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6]){2|C<3>,3|C<4>}	113.8610	0.000	1	113.8610	0.000	1	115.0830	0.526	7	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2)	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]C)	N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2){1|C<2>,2|C<4>,5|H<1>}	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]C){1|H<1>,2|C<4>}	N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H){1|C<2>,2|C<4>}	114.5110	0.000	1	115.2237	0.414	3	115.0830	0.526	7	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2)	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]C)	N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2){1|C<3>,2|C<4>,5|H<1>}	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]C){1|H<1>,2|C<4>}	N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H){1|C<3>,2|C<4>}	115.3970	0.000	1	115.2237	0.414	3	115.0830	0.526	7	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2)	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]C)	N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2){1|C<4>,1|H<1>,2|C<3>,2|O<1>}	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H){1|C<4>,2|C<3>}	115.7630	0.000	1	115.2237	0.414	3	115.0830	0.526	7	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2)	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6])	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]H){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6]){1|C<4>,1|H<1>,3|C<3>}	115.8630	0.000	1	115.8630	0.000	1	115.0830	0.526	7	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[6a]S[5a]){1|H<1>,4|C<3>}	118.0940	0.000	1	116.4322	0.931	5	116.4322	0.931	5	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:N[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[6a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6a]C[6a]2){1|N<3>,1|O<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[6a]S[5a]){1|H<1>,4|C<3>}	116.0168	0.301	4	116.4322	0.931	5	116.4322	0.931	5	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:P-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PCl2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PCl2){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P){1|H<1>,2|C<3>}	117.0770	0.000	1	117.0770	0.000	1	116.5740	0.506	2	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:P-3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PN[5a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PN[5a]2){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P){1|H<1>,2|C<3>}	116.0710	0.000	1	116.0710	0.000	1	116.5740	0.506	2	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:3:	3:3:	3:3:	N[5a]-2:S[5a]-2:P-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(PC[5a]2)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]P)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]P)	C[5a](N[5a]C[5a])(S[5a]C[5a])(PC[5a]2){2|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]P){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]P){1|C<4>}	114.0035	0.043	2	114.0035	0.002	2	114.0035	0.002	2	115.6537	1.306	694	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|N<2>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|N<2>}	114.1990	0.500	3	113.6167	0.508	7	113.9728	0.533	40	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|N<3>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|N<3>}	113.1800	0.506	4	113.6167	0.508	7	113.9728	0.533	40	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	S[5a](C[5a]N[5a]C)2	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|C<4>}	S[5a](C[5a]N[5a]C)2	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|C<4>}	113.1190	0.000	1	113.1190	0.000	1	113.9728	0.533	40	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC[5a]HH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC[5a]HH){1|N<3>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|N<3>}	113.6070	0.000	1	113.6070	0.000	1	113.9728	0.533	40	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC[6a]HH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC[6a]HH){1|N<3>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|N<3>}	113.6760	0.000	1	113.6760	0.000	1	113.9728	0.533	40	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CF3)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CF3){1|N<3>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|N<3>}	115.2900	0.000	1	115.2900	0.000	1	113.9728	0.533	40	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3){1|N<2>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|N<2>}	114.0007	1.070	4	114.0007	1.146	4	113.9728	0.533	40	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3){1|S<2>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|S<2>}	113.9308	0.721	17	113.9308	0.519	17	113.9728	0.533	40	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]N[5a]C)2	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3){1|C<4>}	S[5a](C[5a]N[5a]C)2	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|C<4>}	113.9480	0.000	1	113.9480	0.000	1	113.9728	0.533	40	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO){1|N<3>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|N<3>}	114.7095	0.401	2	114.7095	0.161	2	113.9728	0.533	40	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O)	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO){1|O<2>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O)	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|O<2>}	114.3460	0.000	1	114.3460	0.000	1	113.9728	0.533	40	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO){1|S<2>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|S<2>}	114.1150	0.000	1	114.1150	0.000	1	113.9728	0.533	40	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN[5a]HH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN[5a]HH){1|N<3>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|N<3>}	114.9100	0.000	1	114.9100	0.000	1	113.9728	0.533	40	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN[5a]HH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN[5a]HH){1|S<2>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|S<2>}	114.1690	0.091	2	114.1690	0.008	2	113.9728	0.533	40	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:P-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(PC[6a]2Cu)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]P)	N[5a](C[5a]S[5a]P)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(PC[6a]2Cu){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]P){2|C<3>}	N[5a](C[5a]S[5a]P)(N[5a]C[5a]){1|C<3>}	113.4380	0.000	1	113.4380	0.000	1	113.9940	0.618	2	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:P-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(PC[6a]2N)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]P)	N[5a](C[5a]S[5a]P)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(PC[6a]2N){1|N<3>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]P)	N[5a](C[5a]S[5a]P)(N[5a]C[5a]){1|N<3>}	114.5500	0.000	1	114.5500	0.000	1	113.9940	0.618	2	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SClOO)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SClOO){1|N<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|N<2>}	117.4150	0.000	1	117.4150	0.000	1	116.1640	0.200	36	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|N<2>}	116.0100	0.000	1	116.1282	0.158	35	116.1640	0.200	36	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|N<3>}	116.1317	0.403	34	116.1282	0.158	35	116.1640	0.200	36	114.9846	1.576	78	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCHH)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCHH){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){2|C<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C){1|C<3>,1|H<1>,1|N<2>}	116.3080	0.242	2	116.2133	0.056	3	116.9799	0.744	17	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCHH)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCHH){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){2|C<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C){1|N<2>,2|C<3>}	116.0240	0.000	1	116.2133	0.056	3	116.9799	0.744	17	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[5a]HH)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[5a]HH){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){2|C<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C){1|C<3>,1|H<1>,1|N<2>}	116.6535	0.064	2	116.6535	0.004	2	116.9799	0.744	17	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[6a]CH)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[6a]CH){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){1|C<3>,1|N<2>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C){1|C<4>,2|N<2>}	116.8230	0.000	1	116.8230	0.000	1	116.9799	0.744	17	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[6a]HH)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[6a]HH){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){2|C<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C){1|C<3>,1|H<1>,1|N<2>}	116.3750	0.000	1	116.2230	0.046	2	116.9799	0.744	17	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[6a]HH)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[6a]HH){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){2|C<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C){1|N<2>,2|C<3>}	116.0710	0.000	1	116.2230	0.046	2	116.9799	0.744	17	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCl2H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCl2H){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){1|C<3>,1|N<2>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C){1|C<4>,2|N<2>}	118.2780	0.000	1	118.2780	0.000	1	116.9799	0.744	17	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCl3)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCl3){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){1|C<3>,1|N<2>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C){1|C<4>,2|N<2>}	118.4830	0.000	1	118.4830	0.000	1	116.9799	0.744	17	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CH3)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CH3){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){2|C<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C){1|C<3>,1|H<1>,1|N<2>}	116.5263	0.427	3	116.5263	0.182	3	116.9799	0.744	17	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CHHO)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CHHO){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){1|C<3>,1|N<2>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C){1|C<3>,2|N<2>}	118.0593	0.287	3	117.7755	0.377	4	116.9799	0.744	17	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CHHO)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CHHO){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){2|C<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C){1|C<3>,1|H<1>,1|N<2>}	116.9240	0.000	1	117.7755	0.377	4	116.9799	0.744	17	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(CH3)	S[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]C)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(CH3){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]C){1|C<3>,1|H<1>,2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C){1|H<1>,3|C<4>}	114.4700	0.000	1	114.4700	0.000	1	114.4700	0.000	1	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CBrCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CBrCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.2110	0.000	1	116.2110	0.000	1	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC3){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	115.8180	0.197	3	115.8180	0.039	3	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC3){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]C){2|C<3>}	115.8400	0.000	1	115.8400	0.000	1	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCF)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCF){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	117.2940	0.315	2	117.2940	0.099	2	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	115.9930	0.387	3	115.9930	0.150	3	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]C){2|C<3>}	115.7440	0.000	1	115.7440	0.000	1	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	115.6488	0.551	5	115.7637	0.322	6	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){3|C<3>}	116.3380	0.000	1	115.7637	0.322	6	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHO){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.3880	0.000	1	116.3880	0.000	1	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.0247	0.332	4	116.0247	0.111	4	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CN){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.9280	0.000	1	116.9280	0.000	1	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CO){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.7900	0.000	1	116.7900	0.000	1	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]C[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]C[6a]O){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.1995	1.015	2	116.1995	1.030	2	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.0780	0.000	1	116.0780	0.000	1	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HN){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.8110	0.000	1	116.8110	0.000	1	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HO){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.4810	0.000	1	116.4810	0.000	1	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CClHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CClHH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.7085	0.197	2	116.7085	0.039	2	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CH3){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|C<3>,1|N<3>,1|O<1>}	115.2945	0.551	2	115.5232	0.142	5	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CH3){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	115.6757	0.212	3	115.5232	0.142	5	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHN){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.4886	0.296	5	116.4886	0.087	5	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHO){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.7825	0.175	6	116.7599	0.029	7	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHO){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){3|C<3>}	116.6240	0.000	1	116.7599	0.029	7	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHS)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHS){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.4995	0.045	2	116.4995	0.002	2	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CN[6a]HH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CN[6a]HH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	116.9540	0.000	1	116.9540	0.000	1	116.2573	0.330	51	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>}	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|C<3>,1|N<2>,1|O<1>}	116.4480	0.000	1	116.4480	0.000	1	116.4480	0.000	1	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C){1|C<4>,2|C<3>}	114.1110	0.000	1	114.1110	0.000	1	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|C<3>}	114.1960	0.000	1	114.1960	0.000	1	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|H<1>}	114.4150	0.425	33	114.4150	0.181	33	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[5a]HH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[5a]HH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	114.4150	0.000	1	114.4150	0.000	1	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[6]CH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[6]CH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	113.6890	0.000	1	113.6890	0.000	1	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[6]HH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[6]HH){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C){1|H<1>}	113.7400	0.000	1	113.7400	0.000	1	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CF3)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CF3){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|H<1>}	116.5370	0.000	1	116.5370	0.000	1	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]2)(C[5a]N[5a]C){1|C<4>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|C<3>}	114.3280	0.000	1	114.3280	0.000	1	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|C<3>}	114.0390	0.264	2	114.0383	0.035	3	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){2|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|C<4>}	114.0370	0.000	1	114.0383	0.035	3	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C){1|C<3>}	114.5970	0.000	1	114.5970	0.000	1	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|O<2>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|O<2>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C){1|C<3>}	115.2545	0.650	2	115.2545	0.422	2	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C){1|C<3>,2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|C<3>}	114.0730	0.000	1	114.0730	0.000	1	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|C<3>}	114.0890	0.366	3	114.0890	0.134	3	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|H<1>}	114.0602	0.259	5	114.0602	0.067	5	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	113.8340	0.000	1	113.8340	0.000	1	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C){1|H<1>}	110.5520	0.000	1	110.5520	0.000	1	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|N<3>}	115.0760	0.000	1	115.0760	0.000	1	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]S)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<4>,1|S<4>}	S[5a](C[5a]C[5a]S)(C[5a]N[5a]C){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]C){1|S<4>}	114.4750	0.000	1	114.4750	0.000	1	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CHHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CHHN){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C){1|H<1>}	114.4320	0.880	2	114.4320	0.774	2	114.3176	0.521	61	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6]-4:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6]C[6]2H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C[6])	N[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]C[6])	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6]C[6]2H){1|C<3>,3|C<4>,4|H<1>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C[6]){1|C<3>,3|C<4>,3|H<1>}	N[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]C[6]){1|H<1>,2|C<3>,3|C<4>}	113.7650	0.000	1	113.7650	0.000	1	113.7650	0.000	1	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6]-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6]C[6]2C)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6]C[6]2C){1|O<2>,3|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|C<2>,1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6]){1|C<2>,1|H<1>,2|C<3>,2|C<4>}	116.4700	0.000	1	116.4700	0.000	1	116.0415	0.367	2	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:C[6]-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6]C[6]2H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]C[6])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6]C[6]2H){1|C<3>,1|N<2>,2|C<4>,4|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]C[6]){1|H<1>,2|C<3>,2|C<4>}	115.6130	0.000	1	115.6130	0.000	1	116.0415	0.367	2	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NH3)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NH3){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	111.6970	0.621	2	111.6970	0.385	2	111.6970	0.385	2	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:P-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[5a]Fe2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[5a]Fe2){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P){1|H<1>,2|C<3>}	115.3550	0.089	2	115.3550	0.008	2	115.7791	0.423	7	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:P-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[6a]2Cu)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[6a]2Cu){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P){1|H<1>,2|C<3>}	115.8790	0.802	4	115.8790	0.644	4	115.7791	0.423	7	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:P-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[6a]2O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[6a]2O){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P){1|H<1>,2|C<3>}	116.2280	0.000	1	116.2280	0.000	1	115.7791	0.423	7	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:P-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(PC[6a]2O)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]P)	C[5a](N[5a]C[5a])(S[5a]C[5a])(PC[6a]2O){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]P){1|H<1>}	114.4720	0.000	1	114.4720	0.000	1	114.4720	0.000	1	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(SNOO)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]S)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(SNOO){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S){2|C<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]S){1|C<3>,1|H<1>,1|N<2>}	118.6860	0.000	1	118.6860	0.000	1	118.6860	0.000	1	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	118.2219	0.409	9	118.2219	0.167	9	118.2447	0.154	10	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC[6a]OO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC[6a]OO){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	118.4500	0.000	1	118.4500	0.000	1	118.2447	0.154	10	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[5a]OO)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S)	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[5a]OO){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S){1|H<1>}	116.9860	0.000	1	116.9860	0.000	1	116.3295	0.862	2	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[6a]OO)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S)	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[6a]OO){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S){1|H<1>}	115.6730	0.000	1	115.6730	0.000	1	116.3295	0.862	2	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:	C[5a](N[5a]C[5,5a])(S[5a]C[5,5a])(SiC3)	S[5a](C[5,5a]C[5,5a]2)(C[5a]N[5a]Si)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]Si)	C[5a](N[5a]C[5,5a])(S[5a]C[5,5a])(SiC3){2|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]N[5a]Si){1|S<2>,2|C<3>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]Si){1|O<1>,2|C<3>}	112.7980	0.000	1	112.7980	0.000	1	112.7980	0.000	1	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(SiC3)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]Si)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Si)	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(SiC3){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]Si){1|C<3>,1|N<3>,1|S<2>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Si){1|C<4>,2|C<3>}	114.3425	0.176	10	114.3500	0.029	11	114.3500	0.029	11	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(SiC3)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]Si)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Si)	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(SiC3){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]Si){1|C<3>,1|N<3>,1|S<2>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Si){3|C<3>}	114.4250	0.000	1	114.3500	0.029	11	114.3500	0.029	11	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:Si-4:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(SiC3)	S[5a](C[5a,6]C[5a,6]2)(C[5a]N[5a]Si)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Si)	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(SiC3){2|C<3>}	S[5a](C[5a,6]C[5a,6]2)(C[5a]N[5a]Si){1|S<2>,2|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Si){1|O<1>,2|C<3>}	114.2520	0.000	1	114.2520	0.000	1	114.2520	0.000	1	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	2:2:4:	3:3:	3:3:	N[5a]-2:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SiC3)	S[5a](C[5a]N[5a]Si)(C[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)	C[5a](N[5a]C[5a])(S[5a]C[5a])(SiC3){1|Br<1>,1|C<3>}	S[5a](C[5a]N[5a]Si)(C[5a]C[5a]2){1|Br<1>,1|C<3>,1|S<2>}	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si){1|C<3>}	113.4180	0.000	1	113.4180	0.000	1	113.4180	0.000	1	115.4874	2.164	171	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:2:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]N[5a])	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]S[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]N[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]S[5a]){4|C<3>}	110.7910	0.000	1	110.7910	0.000	1	111.7785	0.466	4	113.6180	17.268	5	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:2:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]N[5a])	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]N[5a]C[6])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]N[5a]C[6]){4|C<3>}	112.2310	0.000	1	112.2310	0.000	1	111.7785	0.466	4	113.6180	17.268	5	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:2:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]N[5a])	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]S[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]N[5a]){1|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){1|N<2>,2|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]S[5a]){1|N<2>,3|C<3>}	112.0460	0.272	2	112.0460	0.074	2	111.7785	0.466	4	113.6180	17.268	5	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:2:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]S[5a])	S[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]S[5a]O)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]S[5a]){1|O<1>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(S[5a]C[5a]){1|O<1>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]S[5a]O){2|C<3>}	120.9760	0.000	1	120.9760	0.000	1	120.9760	0.000	1	113.6180	17.268	5	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[5]Se[5]C[5])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]C[5])2	N[5a](C[5a]S[5a]C[5])(N[5a]C[5a])	C[5a](C[5]Se[5]C[5])(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a]N[5a]C[5])2{2|Se<2>,2|C<3>}	N[5a](C[5a]S[5a]C[5])(N[5a]C[5a]){1|Se<2>,2|C<3>}	113.3280	0.318	2	113.3280	0.101	2	113.3280	0.101	2	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a,6]S[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])2	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])	C[5a](C[5a]C[5a,6]S[5a])(N[5a]N[5a])(S[5a]C[5a]){1|S<2>,3|C<3>}	S[5a](C[5a]C[5a]N[5a])2{2|C<3>,2|S<2>}	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]){1|S<2>,2|C<3>}	113.2500	0.037	2	113.2500	0.001	2	113.6660	0.193	21	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(S[5a]C[5a]){1|C<4>,1|N<2>,1|O<2>,2|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]){1|N<3>,2|C<3>}	113.6475	0.134	2	113.6475	0.018	2	113.6660	0.193	21	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])2	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a]N[5a])2{2|C<3>,2|S<2>}	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]){1|S<2>,2|C<3>}	114.1420	0.243	2	113.6713	0.192	16	113.6660	0.193	21	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])2	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a]){4|C<3>}	S[5a](C[5a]C[5a]N[5a])2{2|C<3>,2|S<2>}	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]){1|S<2>,2|C<3>}	113.6040	0.422	14	113.6713	0.192	16	113.6660	0.193	21	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[5a]N[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|N<2>,1|S<2>}	N[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]){1|N<2>,1|N<3>,1|S<2>}	114.4510	0.000	1	114.4510	0.000	1	113.6660	0.193	21	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6]C[6]N[6])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])	N[5a](C[5a]S[5a]C[6])(N[5a]C[5a])	C[5a](C[6]C[6]N[6])(N[5a]N[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6]){1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a]S[5a]C[6])(N[5a]C[5a]){1|N<3>,2|C<3>}	114.8170	0.000	1	114.8170	0.000	1	114.8170	0.000	1	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6]){4|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){3|C<3>}	113.7180	0.094	3	113.7180	0.009	3	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|Br<1>,1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){1|N<3>,2|C<3>}	114.0230	0.000	1	113.5434	0.475	55	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){1|N<3>,2|C<3>}	113.4850	0.140	2	113.5434	0.475	55	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){1|N<3>,2|C<3>}	113.0810	1.209	3	113.5434	0.475	55	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){1|N<3>,2|C<3>}	113.2943	0.565	3	113.5434	0.475	55	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|F<1>,1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){1|N<3>,2|C<3>}	113.7870	0.000	1	113.5434	0.475	55	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){1|N<3>,2|C<3>}	112.9548	0.234	6	113.5434	0.475	55	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,2|C<3>,2|N<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){1|N<3>,2|C<3>}	114.0360	0.000	1	113.5434	0.475	55	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){1|N<2>,2|C<3>}	113.7228	1.016	6	113.5434	0.475	55	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|F<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){1|N<3>,2|C<3>}	113.5225	0.122	2	113.5434	0.475	55	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){1|N<3>,2|C<3>}	113.6612	0.658	30	113.5434	0.475	55	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5])	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5]){1|C<4>,3|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){1|N<3>,2|C<3>}	113.6670	0.000	1	114.0797	0.154	9	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5])	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5]){1|C<4>,3|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){1|N<3>,2|C<3>}	114.1312	0.386	8	114.0797	0.154	9	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,2|C<3>,2|O<2>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O){2|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){1|O<2>,2|C<3>}	112.9190	0.000	1	112.9190	0.000	1	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]P)	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|P<4>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]P){2|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){1|P<4>,2|C<3>}	112.7470	0.000	1	112.7470	0.000	1	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S){2|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){1|S<2>,2|C<3>}	113.3303	0.215	4	113.3303	0.046	4	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])2	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])2{4|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){3|C<3>}	113.7123	0.495	3	113.7442	0.413	14	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])2	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])2{4|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){3|C<3>}	113.7529	0.698	11	113.7442	0.413	14	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6]){1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(N[5a]C[5a]){1|N<2>,2|C<3>}	114.6480	0.000	1	114.6480	0.000	1	113.6229	0.431	88	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:2:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](N[5]C[5,6]C[5])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5])	N[5a](C[5a]S[5a]N[5])(N[5a]C[5a])	C[5a](N[5]C[5,6]C[5])(N[5a]N[5a])(S[5a]C[5a]){1|O<1>,5|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5]){1|C<4>,3|C<3>}	N[5a](C[5a]S[5a]N[5])(N[5a]C[5a]){1|C<4>,2|C<3>}	115.2990	0.000	1	115.2990	0.000	1	115.2990	0.000	1	113.6511	0.409	113	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5]C[5]S[5])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]2)	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C)	C[5a](C[5]C[5]S[5])(N[5a]C[5a])(S[5a]C[5a]){2|C<2>,2|C<3>}	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]2){1|C<2>,2|C<3>,2|S<2>}	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C){1|C<2>,1|C<3>,1|S<2>}	114.6235	0.500	2	114.6235	0.250	2	114.9887	0.525	3	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5]N[5]S[5])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[5])	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C)	C[5a](C[5]N[5]S[5])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[5]){1|C<4>,1|N<3>,1|S<2>,2|C<3>}	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C){1|C<3>,1|N<3>,1|S<2>}	115.7190	0.000	1	115.7190	0.000	1	114.9887	0.525	3	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|C<3>,1|H<1>,1|S<2>,2|N<2>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a]){2|C<3>,2|S<2>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a]){1|N<2>,1|S<2>,2|C<3>}	116.5955	0.049	2	116.6702	0.187	5	116.8234	0.153	9	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a]){2|C<3>,2|S<2>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a]){1|N<2>,1|S<2>,2|C<3>}	116.7200	0.603	3	116.6702	0.187	5	116.8234	0.153	9	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]N[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|N<3>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>,2|S<2>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]S[5a]){1|N<2>,1|S<2>,3|C<3>}	116.6360	0.000	1	116.6360	0.000	1	116.8234	0.153	9	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|N<2>,1|S<2>,2|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a]){1|C<3>,1|N<2>,2|S<2>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a]){1|C<3>,1|S<2>,2|N<2>}	117.1413	0.107	3	117.1413	0.011	3	116.8234	0.153	9	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a,5a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]N[5a])	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a,5a])(S[5a]C[5a,5a]){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]N[5a]){2|C<3>,2|N<2>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]S[5a]){1|C<3>,1|S<2>,3|N<2>}	118.2650	0.000	1	118.2650	0.000	1	117.9150	0.245	2	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(N[5a]N[5a,5a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]N[5a])	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]O[5a])(N[5a]N[5a,5a])(S[5a]C[5a,5a]){1|H<1>,1|N<2>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]N[5a]){1|N<2>,1|O<2>,2|C<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]S[5a]){1|O<2>,2|C<3>,2|N<2>}	117.5650	0.000	1	117.5650	0.000	1	117.9150	0.245	2	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6])(S[5a]C[5a,6])	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6])(S[5a]C[5a,6]){1|C<4>,1|H<1>,3|C<3>}	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]N[5a]){1|C<4>,2|C<3>,2|S<2>}	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]S[5a]){1|C<4>,1|S<2>,2|C<3>,2|O<2>}	114.9010	0.297	4	114.9010	0.088	4	115.0446	0.169	5	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6])(S[5a]C[5a,6])	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6])(S[5a]C[5a,6]){1|H<1>,4|C<3>}	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]N[5a]){2|S<2>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S[5a]){1|O<1>,1|S<2>,3|C<3>}	115.6190	0.000	1	115.6190	0.000	1	115.0446	0.169	5	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](C[5a]C[5a,5a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|N<3>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,4|C<3>}	115.2190	0.000	1	115.2190	0.000	1	116.0902	0.391	17	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](C[5a]C[5a,6]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|N<3>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,4|C<3>}	115.0420	0.000	1	115.0420	0.000	1	116.0902	0.391	17	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,1|S<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,4|C<3>}	115.2560	0.000	1	115.2560	0.000	1	116.0902	0.391	17	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<3>,3|C<3>}	116.1063	0.152	4	116.1063	0.023	4	116.0902	0.391	17	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|C<4>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	116.2150	0.000	1	116.0830	0.099	6	116.0902	0.391	17	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	116.0566	0.344	5	116.0830	0.099	6	116.0902	0.391	17	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](C[5a]N[5a,6]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a,6]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|N<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	116.5350	0.000	1	116.5350	0.000	1	116.0902	0.391	17	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	116.8527	0.773	3	116.8527	0.598	3	116.0902	0.391	17	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	114.1520	0.000	1	114.1520	0.000	1	114.9590	0.474	30	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	114.3105	0.240	4	114.3105	0.058	4	114.9590	0.474	30	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|N<2>,2|C<3>}	115.4930	0.000	1	115.4930	0.000	1	114.9590	0.474	30	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	115.4865	0.077	2	115.4865	0.006	2	114.9590	0.474	30	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|O<2>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|O<2>,2|C<3>}	115.6580	0.000	1	115.6580	0.000	1	114.9590	0.474	30	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|S<2>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|S<2>}	114.1870	0.000	1	114.1870	0.000	1	114.9590	0.474	30	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	114.0493	0.230	4	114.0493	0.053	4	114.9590	0.474	30	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|C<3>,1|N<2>,1|S<2>}	115.1412	0.187	4	115.1412	0.035	4	114.9590	0.474	30	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|Br<1>,3|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br){1|C<3>,1|N<2>,1|S<2>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a]){1|Br<1>,1|N<2>,1|S<2>,2|C<3>}	116.0410	0.000	1	116.0410	0.000	1	114.9590	0.474	30	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|Br<1>,1|C<4>,2|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br){1|C<4>,1|N<2>,1|S<2>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|Br<1>,1|N<2>,1|S<2>}	114.7990	0.000	1	114.7990	0.000	1	114.9590	0.474	30	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,3|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){1|C<4>,1|N<2>,1|S<2>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|C<3>,1|N<2>,1|S<2>}	115.7150	0.256	2	115.7150	0.066	2	114.9590	0.474	30	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){1|N<2>,1|O<2>,1|S<2>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O){1|C<4>,1|N<2>,1|S<2>}	114.3940	0.000	1	114.3940	0.000	1	114.9590	0.474	30	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<3>,1|N<2>,1|S<2>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	115.5460	0.150	2	115.5460	0.022	2	114.9590	0.474	30	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<4>,1|N<2>,1|S<2>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|H<1>,1|N<2>,1|S<2>}	115.1585	0.467	2	115.1585	0.218	2	114.9590	0.474	30	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|H<1>,1|N<2>,1|S<2>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|H<1>,1|N<2>,1|S<2>}	115.3560	0.000	1	115.3560	0.000	1	114.9590	0.474	30	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<2>,1|O<2>,1|S<2>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O){1|H<1>,1|N<2>,1|S<2>}	114.6460	0.000	1	114.6460	0.000	1	114.9590	0.474	30	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])2	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>}	S[5a](C[5a]C[5a]N[5a])2{1|C<4>,1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|N<2>,1|N<3>,1|S<2>}	116.2270	0.000	1	116.2270	0.000	1	114.9590	0.474	30	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6]C[6]N[6])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6])	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]O)	C[5a](C[6]C[6]N[6])(N[5a]C[5a])(S[5a]C[5a]){1|C<2>,1|H<1>,1|O<2>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6]){1|N<2>,1|O<2>,3|C<3>}	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]O){1|N<2>,2|C<3>}	116.2620	0.000	1	116.2620	0.000	1	114.9370	0.701	8	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6]C[6]N[6])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]N[6])(N[5a]C[5a])(S[5a]C[5a]){1|Re<6>,2|C<3>,3|H<1>}	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>}	114.7995	0.747	6	114.7995	0.558	6	114.9370	0.701	8	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6]C[6]O[6])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]O[6])(N[5a]C[5a])(S[5a]C[5a]){2|C<4>,3|H<1>}	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>}	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>}	114.4370	0.000	1	114.4370	0.000	1	114.9370	0.701	8	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a]){2|C<3>,2|N<2>}	116.9620	0.000	1	116.9620	0.000	1	116.9620	0.000	1	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6])(S[5a]C[5a,6])	S[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[6a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]S[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6])(S[5a]C[5a,6]){1|H<1>,1|N<3>,3|C<3>}	S[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[6a]N[5a]){1|B<4>,1|N<2>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]S[5a]){1|N<2>,2|C<3>,2|N<3>}	115.5370	0.000	1	115.5370	0.000	1	115.5370	0.000	1	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](C[6a]C[6,6,6a]C[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](C[6a]C[6,6,6a]C[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|C<4>,1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	115.0590	0.000	1	115.0590	0.000	1	116.1508	0.719	12	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](C[6a]C[6,6a]C[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](C[6a]C[6,6a]C[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	115.5760	0.000	1	115.5760	0.000	1	116.1508	0.719	12	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	114.1910	0.000	1	114.1910	0.000	1	116.1508	0.719	12	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	116.5538	0.367	9	116.5538	0.135	9	116.1508	0.719	12	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[5a,6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[5a,6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	114.2860	0.000	1	114.2860	0.000	1	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[5a,6a]C[6a])(N[5a]C[5a])(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	113.9270	0.000	1	113.9270	0.000	1	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){5|C<3>}	114.3140	0.046	3	114.3140	0.002	3	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,4|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){3|C<3>}	113.2830	0.000	1	113.4297	0.028	3	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){3|C<3>}	113.5030	0.157	2	113.4297	0.028	3	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){3|C<3>}	113.6280	0.546	8	113.6280	0.298	8	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2){1|N<2>,4|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){1|N<2>,4|C<3>}	114.2263	0.228	3	114.2263	0.052	3	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){3|C<3>}	114.6637	0.158	3	114.3436	0.316	5	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2){1|H<1>,1|S<2>,3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){3|C<3>}	113.8635	0.668	2	114.3436	0.316	5	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Br)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|Br<1>,2|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Br){1|H<1>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){1|Br<1>,2|C<3>}	113.9095	0.240	2	113.9095	0.057	2	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a]){1|C<4>,4|C<3>}	114.0122	0.448	5	114.0122	0.201	5	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){1|C<4>,1|S<2>,3|C<3>}	113.9535	0.151	2	113.9535	0.023	2	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){3|C<3>}	114.5816	0.284	13	114.5834	0.075	14	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	114.6070	0.000	1	114.5834	0.075	14	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5]){1|C<4>,1|P<4>,3|C<3>}	113.8583	0.165	3	113.7590	0.119	21	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5]){1|C<4>,1|S<4>,3|C<3>}	113.8270	0.000	1	113.7590	0.119	21	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5]){1|C<4>,4|C<3>}	114.0625	0.257	6	113.7590	0.119	21	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5]){2|C<4>,3|C<3>}	113.5602	0.311	11	113.7590	0.119	21	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<2>,2|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){1|C<2>,2|C<3>}	114.6270	0.000	1	114.5380	0.063	6	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){3|C<3>}	114.5202	0.275	5	114.5380	0.063	6	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]O)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|O<2>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]O){1|C<4>,2|C<3>}	114.1030	0.000	1	114.1030	0.000	1	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	112.5090	0.192	2	113.4912	1.025	5	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,4|C<3>}	114.1460	0.652	3	113.4912	1.025	5	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){1|H<1>,1|S<2>,3|C<3>}	114.2177	0.437	3	114.2177	0.191	3	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	114.0083	0.484	4	113.9748	0.165	6	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	113.6760	0.000	1	113.9748	0.165	6	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	114.1400	0.000	1	113.9748	0.165	6	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	114.4380	0.000	1	114.0880	0.245	2	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|F<1>,2|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	113.7380	0.000	1	114.0880	0.245	2	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a]){1|N<3>,4|C<3>}	114.7002	0.498	5	114.7002	0.248	5	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<2>,1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){1|C<2>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	114.4490	0.000	1	114.7110	0.137	2	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	114.9730	0.000	1	114.7110	0.137	2	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]S)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|N<2>,1|O<2>,1|S<2>,2|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){1|S<2>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]S){1|N<2>,2|C<3>}	114.3230	0.000	1	114.3230	0.000	1	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){1|O<2>,4|C<3>}	114.8530	0.000	1	114.8530	0.000	1	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5]){1|C<4>,1|O<2>,3|C<3>}	114.7260	0.162	4	114.7260	0.026	4	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]P)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|P<4>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]P){1|C<4>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|P<4>,2|C<3>}	114.4900	0.000	1	114.4900	0.000	1	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S){1|C<4>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|S<4>,2|C<3>}	115.0300	0.000	1	115.0300	0.000	1	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]O)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|N<2>,1|O<2>,3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]O){1|N<2>,2|C<3>}	115.2670	0.000	1	115.4535	0.059	4	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]O)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|N<2>,1|O<2>,3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]O){1|N<2>,2|C<3>}	115.5157	0.254	3	115.4535	0.059	4	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|N<2>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2){1|C<4>,1|N<2>,1|S<2>,2|C<3>}	114.8090	0.000	1	114.8090	0.000	1	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[5])	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[5]){1|N<2>,2|C<3>,2|C<4>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|N<2>,2|C<3>}	115.6050	0.000	1	115.6050	0.000	1	114.1962	0.383	112	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5]-3:N[5a]-2:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:	C[5a](N[5]C[5]N[5])(N[5a]C[5,5a])(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]N[5])	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]S[5a]N[5])	C[5a](N[5]C[5]N[5])(N[5a]C[5,5a])(S[5a]C[5,5a]){1|H<1>,2|C<4>,3|C<3>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]N[5]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]S[5a]N[5]){1|N<2>,2|C<3>,2|C<4>}	117.2070	0.000	1	117.2070	0.000	1	117.2070	0.000	1	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5]C[5,6]C[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5])	C[5a](N[5]C[5,6]C[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|O<1>,6|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	117.0170	0.493	3	117.0170	0.243	3	117.0170	0.243	3	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]C)	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]C)	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,2|C<4>,3|C<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]C){1|N<2>,2|C<4>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|N<2>}	117.0420	0.000	1	117.0420	0.000	1	116.7322	0.287	19	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[5])	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[5]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	116.6241	0.540	14	116.6241	0.292	14	116.7322	0.287	19	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]2)	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]2){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	116.6650	0.000	1	116.7060	0.003	2	116.7322	0.287	19	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]2)	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]2){1|C<3>,1|C<4>,1|H<1>,2|N<2>}	116.7470	0.000	1	116.7060	0.003	2	116.7322	0.287	19	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]C)	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<2>}	116.9540	0.000	1	116.9540	0.000	1	116.7322	0.287	19	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N)	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]C)	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N){1|N<2>,2|C<4>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]C){1|C<4>,2|N<2>}	117.7670	0.000	1	117.7670	0.000	1	116.7322	0.287	19	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|N<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2){1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	119.0860	0.000	1	119.0860	0.000	1	119.0067	0.007	3	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2){1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	118.9670	0.066	2	118.9670	0.004	2	119.0067	0.007	3	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2){3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a]){1|H<1>,4|C<3>}	115.2470	0.000	1	115.2470	0.000	1	116.4443	0.400	6	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C)(C[5a]N[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]2){3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a]){5|C<3>}	116.8650	0.000	1	116.8650	0.000	1	116.4443	0.400	6	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C)(C[5a]N[5a]2)	N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]C)	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]2){3|C<3>}	N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]C){3|C<3>}	116.2640	0.000	1	116.2640	0.000	1	116.4443	0.400	6	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2){3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a]){1|H<1>,4|C<3>}	116.5950	0.000	1	116.5950	0.000	1	116.4443	0.400	6	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	116.9070	0.000	1	116.8475	0.007	2	116.4443	0.400	6	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,4|C<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	116.7880	0.000	1	116.8475	0.007	2	116.4443	0.400	6	115.1180	1.633	232	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	4:2:2:	3:3:	3:2:	C[3x6]-4:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[3x6]C[6,6]3)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]N)	N[5a](C[5a]C[3x6]S[5a])(N[5a]C[5a])	C[5a](C[3x6]C[6,6]3)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,3|C<4>,6|H<1>}	S[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]N){3|C<4>}	N[5a](C[5a]C[3x6]S[5a])(N[5a]C[5a]){1|N<3>,3|C<4>}	113.0275	0.139	4	113.0275	0.019	4	113.0275	0.019	4	113.3172	0.240	6	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	4:2:2:	3:3:	3:2:	C[6]-4:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:	C[5a](C[6]C[6,6]C[6]C)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)	N[5a](C[5a]S[5a]C[6])(N[5a]C[5a])	C[5a](C[6]C[6,6]C[6]C)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,3|C<4>,3|H<1>}	S[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N){3|C<4>}	N[5a](C[5a]S[5a]C[6])(N[5a]C[5a]){1|N<3>,3|C<4>}	113.8965	0.370	2	113.8965	0.137	2	113.8965	0.137	2	113.3172	0.240	6	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	4:2:2:	3:3:	3:3:	C[3x6]-4:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:	C[5a](C[3x6]C[6,6]3)(N[5a]N[5a,5a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[3x6]N[5a])	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[3x6]S[5a])	C[5a](C[3x6]C[6,6]3)(N[5a]N[5a,5a])(S[5a]C[5a,5a]){1|C<3>,1|N<2>,3|C<4>,6|H<1>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[3x6]N[5a]){1|C<3>,1|N<2>,3|C<4>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[3x6]S[5a]){1|C<3>,2|N<2>,3|C<4>}	116.2640	0.000	1	116.2640	0.000	1	116.2640	0.000	1	115.1131	1.948	24	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	4:2:2:	3:3:	3:3:	C[5,6]-4:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5,6]C[3,5,6]C[5,6,6]H)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5,6]N[5a])(C[5a]C[5a]H)	N[5a](C[5a]C[5,6]S[5a])(C[5a]C[5a]H)	C[5a](C[5,6]C[3,5,6]C[5,6,6]H)(N[5a]C[5a])(S[5a]C[5a]){2|C<4>,3|C<3>,3|H<1>}	S[5a](C[5a]C[5,6]N[5a])(C[5a]C[5a]H){2|C<4>,2|H<1>}	N[5a](C[5a]C[5,6]S[5a])(C[5a]C[5a]H){2|C<4>,2|H<1>}	114.0130	0.000	1	114.0130	0.000	1	114.0130	0.000	1	115.1131	1.948	24	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	4:2:2:	3:3:	3:3:	C[5]-4:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](C[5]C[5a]N[5]S[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a](C[5]C[5a]N[5]S[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	116.0190	1.633	2	116.9525	2.859	4	116.8021	1.471	7	115.1131	1.948	24	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	4:2:2:	3:3:	3:3:	C[5]-4:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](C[5]C[5a]N[5]S[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a](C[5]C[5a]N[5]S[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|N<2>,1|S<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,3|C<3>}	117.8860	1.557	2	116.9525	2.859	4	116.8021	1.471	7	115.1131	1.948	24	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	4:2:2:	3:3:	3:3:	C[5]-4:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](C[5]N[5]S[5]C)(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a](C[5]N[5]S[5]C)(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|C<4>,1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|C<4>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|C<4>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	116.5470	0.000	1	116.6017	0.018	3	116.8021	1.471	7	115.1131	1.948	24	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	4:2:2:	3:3:	3:3:	C[5]-4:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](C[5]N[5]S[5]C)(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a](C[5]N[5]S[5]C)(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|C<4>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	116.5030	0.000	1	116.6017	0.018	3	116.8021	1.471	7	115.1131	1.948	24	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	4:2:2:	3:3:	3:3:	C[5]-4:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](C[5]N[5]S[5]C)(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a](C[5]N[5]S[5]C)(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|C<4>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|C<4>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|C<4>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	116.7550	0.000	1	116.6017	0.018	3	116.8021	1.471	7	115.1131	1.948	24	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	4:2:2:	3:3:	3:3:	C[5]-4:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5]C[5]N[5]H)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C)	C[5a](C[5]C[5]N[5]H)(N[5a]C[5a])(S[5a]C[5a]){2|C<3>,2|C<4>,3|H<1>}	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|H<1>}	114.2890	0.194	3	114.2890	0.038	3	114.2696	0.022	5	115.1131	1.948	24	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	4:2:2:	3:3:	3:3:	C[5]-4:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5]N[5]2H)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]N[5]2H)(N[5a]C[5a])(S[5a]C[5a]){2|C<4>,2|H<1>,2|O<2>}	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){2|H<1>,2|N<3>}	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H){2|H<1>,2|N<3>}	114.1700	0.000	1	114.1700	0.000	1	114.2696	0.022	5	115.1131	1.948	24	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	4:2:2:	3:3:	3:3:	C[5]-4:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5]N[5]O[5]H)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]N[5]O[5]H)(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,3|C<4>}	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|N<3>,1|O<2>,2|H<1>}	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H){1|N<3>,1|O<2>,2|H<1>}	114.3110	0.000	1	114.3110	0.000	1	114.2696	0.022	5	115.1131	1.948	24	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	4:2:2:	3:3:	3:3:	C[6]-4:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6]C[6]2H)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]2)	C[5a](C[6]C[6]2H)(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,2|C<4>,5|H<1>}	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,2|C<4>}	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]2){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	113.9500	0.020	2	113.9500	0.000	2	114.3475	0.441	10	115.1131	1.948	24	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	4:2:2:	3:3:	3:3:	C[6]-4:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6]C[6]N[6]H)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C[6])	C[5a](C[6]C[6]N[6]H)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|C<3>,4|H<1>}	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C[6]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	114.3370	0.016	2	114.3370	0.000	2	114.3475	0.441	10	115.1131	1.948	24	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	4:2:2:	3:3:	3:3:	C[6]-4:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6]C[6]N[6]H)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]C)	C[5a](C[6]C[6]N[6]H)(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,2|C<4>,4|H<1>}	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<4>}	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|H<1>}	114.3425	1.049	4	114.3425	1.100	4	114.3475	0.441	10	115.1131	1.948	24	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	4:2:2:	3:3:	3:3:	C[6]-4:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[6]C[6]O[6]O)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]O[6]O)(N[5a]C[5a])(S[5a]C[5a]){3|C<4>,3|H<1>}	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|O<2>}	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|O<2>}	114.7655	0.080	2	114.7655	0.006	2	114.3475	0.441	10	115.1131	1.948	24	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	6:2:2:	3:3:	3:3:	B[5x3,5x5,20x6]-6:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a,6a]-3:	C[5a]-3:C[5a,6a]-3:	C[5a](B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a]B[5x3,5x5,20x6]N[5a])(C[5a,6a]C[5a,6a]C[6a])	N[5a](C[5a]B[5x3,5x5,20x6]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a](B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>,2|C<6>,3|B<6>,5|H<1>}	S[5a](C[5a]B[5x3,5x5,20x6]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,2|C<3>,5|B<6>}	N[5a](C[5a]B[5x3,5x5,20x6]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,2|C<3>,5|B<6>}	114.7515	0.196	2	114.7515	0.038	2	114.7515	0.038	2	115.6853	2.635	3	115.2205	2.017	1841	115.3520	4.276	1855
727	181	519	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	6:2:2:	3:3:	3:3:	C[5x3,5x5,20x6]-6:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a,6a]-3:	C[5a]-3:C[5a,6a]-3:	C[5a](C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a]C[5x3,5x5,20x6]N[5a])(C[5a,6a]C[5a,6a]C[6a])	N[5a](C[5a]C[5x3,5x5,20x6]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a](C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>,5|B<6>,5|H<1>}	S[5a](C[5a]C[5x3,5x5,20x6]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|C<6>,1|H<1>,2|C<3>,4|B<6>}	N[5a](C[5a]C[5x3,5x5,20x6]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|C<6>,1|H<1>,2|C<3>,4|B<6>}	117.5530	0.000	1	117.5530	0.000	1	117.5530	0.000	1	115.6853	2.635	3	115.2205	2.017	1841	115.3520	4.276	1855
727	181	537	5:SP2_SP2_SP2	C[5a]	S[5a]	O[5a]	2:2:1:	3:2:	3:3:	O[5a]-2:S[5a]-2:O-1:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](O[5a]C[5a])(S[5a]N[5a])(O)	S[5a](C[5a]O[5a]O)(N[5a]C[5a])	O[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]O)	C[5a](O[5a]C[5a])(S[5a]N[5a])(O){1|C<3>}	S[5a](C[5a]O[5a]O)(N[5a]C[5a]){1|C<3>}	O[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]O){1|C<3>,1|S<2>}	107.0720	0.716	2	107.0337	0.260	3	106.9938	0.180	4	106.9938	0.180	4	109.0367	6.796	7	109.0367	6.796	7
727	181	537	5:SP2_SP2_SP2	C[5a]	S[5a]	O[5a]	2:2:1:	3:2:	3:3:	O[5a]-2:S[5a]-2:O-1:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](O[5a]C[5a])(S[5a]N[5a])(O)	S[5a](C[5a]O[5a]O)(N[5a]C[5a])	O[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]O)	C[5a](O[5a]C[5a])(S[5a]N[5a])(O){1|C<3>}	S[5a](C[5a]O[5a]O)(N[5a]C[5a]){1|C<3>}	O[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]O){2|C<3>}	106.9570	0.000	1	107.0337	0.260	3	106.9938	0.180	4	106.9938	0.180	4	109.0367	6.796	7	109.0367	6.796	7
727	181	537	5:SP2_SP2_SP2	C[5a]	S[5a]	O[5a]	2:2:1:	3:2:	3:3:	O[5a]-2:S[5a]-2:O-1:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](O[5a]C[5a])(S[5a]N[5a])(O)	S[5a](C[5a]O[5a]O)(N[5a]C[5a])	O[5a](C[5a]N[5a]C)(C[5a]S[5a]O)	C[5a](O[5a]C[5a])(S[5a]N[5a])(O){1|C<3>}	S[5a](C[5a]O[5a]O)(N[5a]C[5a]){1|C<3>}	O[5a](C[5a]N[5a]C)(C[5a]S[5a]O)	106.8740	0.000	1	106.8740	0.000	1	106.9938	0.180	4	106.9938	0.180	4	109.0367	6.796	7	109.0367	6.796	7
727	181	537	5:SP2_SP2_SP2	C[5a]	S[5a]	O[5a]	2:2:1:	3:3:	3:3:	O[5a]-2:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](O[5a]C[5a,6a])(S[5a]C[5a,6a])(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)	C[5a](O[5a]C[5a,6a])(S[5a]C[5a,6a])(O){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O){1|H<1>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O){1|H<1>,2|C<3>}	111.7607	0.800	3	111.7607	0.641	3	111.7607	0.641	3	111.7607	0.641	3	109.0367	6.796	7	109.0367	6.796	7
727	181	542	0:SP2_SP2_SP2	C[5,5a]	S[5a]	N[5,6]	3:3:2:	3:3:	4:3:3:	N[5,6]-3:N[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,6,6]-4:C[5,5a]-3:C[5,6]-3:	C[5,5a](N[5,6]C[5,6,6]C[5,6])(N[5,5a]C[5a]C[5])(S[5a]C[5a])	S[5a](C[5,5a]N[5,5a]N[5,6])(C[5a]C[5a]C[6a])	N[5,6](C[5,6,6]C[5,6,6]C[5]C[6])(C[5,5a]N[5,5a]S[5a])(C[5,6]C[5]C[6])	C[5,5a](N[5,6]C[5,6,6]C[5,6])(N[5,5a]C[5a]C[5])(S[5a]C[5a]){1|N<3>,2|C<3>,4|C<4>}	S[5a](C[5,5a]N[5,5a]N[5,6])(C[5a]C[5a]C[6a]){1|C<4>,5|C<3>}	N[5,6](C[5,6,6]C[5,6,6]C[5]C[6])(C[5,5a]N[5,5a]S[5a])(C[5,6]C[5]C[6]){1|N<3>,1|O<2>,2|C<4>,4|C<3>,6|H<1>}	137.4100	0.000	1	137.4100	0.000	1	137.4100	0.000	1	137.4100	0.000	1	137.4100	0.000	1	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5,5a]	S[5a]	N[5]	3:2:3:	3:3:	3:3:4:	C[5,5a]-3:S[5a]-2:N[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:C-4:	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(N[5]C[5]C)	S[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]O)	N[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)(CCHH)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(N[5]C[5]C){1|O<1>,1|S<1>}	S[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]O){1|C<3>,1|C<4>,1|S<2>}	N[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)(CCHH){1|C<3>,1|S<2>}	126.1190	0.000	1	126.1190	0.000	1	126.9063	0.465	3	126.9063	0.465	3	126.8352	0.887	6	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5,5a]	S[5a]	N[5]	3:2:3:	3:3:	3:3:4:	C[5,5a]-3:S[5a]-2:N[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:C-4:	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(N[5]C[5]C)	S[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]O)	N[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)(CC[6a]CH)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(N[5]C[5]C){1|O<1>,1|S<1>}	S[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]O){1|C<3>,1|C<4>,1|S<2>}	N[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)(CC[6a]CH){1|C<3>,1|S<2>}	127.3000	0.017	2	127.3000	0.000	2	126.9063	0.465	3	126.9063	0.465	3	126.8352	0.887	6	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5,5a]	S[5a]	N[5]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:N[5]-3:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[6a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(N[5]C[6a]C[5])(S[5a]C[5a])	S[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]O)	N[5](C[5,5a]C[5,5a]S[5a])(C[6a]C[6a]2)(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(N[5]C[6a]C[5])(S[5a]C[5a]){1|O<1>,1|S<1>,2|C<3>}	S[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]O){1|S<2>,2|C<3>}	N[5](C[5,5a]C[5,5a]S[5a])(C[6a]C[6a]2)(C[5]S[5]S){1|H<1>,1|I<1>,1|S<2>,3|C<3>}	125.8320	0.000	1	126.7640	1.737	3	126.7640	1.737	3	126.7640	1.737	3	126.8352	0.887	6	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5,5a]	S[5a]	N[5]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:N[5]-3:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[6a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(N[5]C[6a]C[5])(S[5a]C[5a])	S[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]O)	N[5](C[5,5a]C[5,5a]S[5a])(C[6a]C[6a]2)(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(N[5]C[6a]C[5])(S[5a]C[5a]){1|O<1>,1|S<1>,2|C<3>}	S[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]O){1|S<2>,2|C<3>}	N[5](C[5,5a]C[5,5a]S[5a])(C[6a]C[6a]2)(C[5]S[5]S){1|S<2>,2|H<1>,3|C<3>}	127.2300	1.474	2	126.7640	1.737	3	126.7640	1.737	3	126.7640	1.737	3	126.8352	0.887	6	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[5]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	N[5](C[5a]N[5a]S[5a])(C[5]C[5]O)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]2){2|C<3>,2|C<4>,2|O<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|H<1>,4|C<3>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5]O)2{1|S<2>,2|C<3>,3|H<1>}	120.0430	0.000	1	120.0430	0.000	1	120.0430	0.000	1	120.8828	0.378	5	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[5]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]C)	N[5](C[5a]N[5a]S[5a])(C[5]C[5,6a]O)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2){2|C<3>,2|C<4>,2|O<1>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]C){1|C<4>,2|C<3>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5,6a]O)2{4|C<3>}	121.7660	0.000	1	121.7660	0.000	1	121.0927	0.210	4	120.8828	0.378	5	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[5]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	N[5](C[5a]N[5a]S[5a])(C[5]C[5,6a]O)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2){1|H<1>,2|O<1>,3|C<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){3|C<3>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5,6a]O)2{4|C<3>}	120.8683	0.115	3	120.8683	0.013	3	121.0927	0.210	4	120.8828	0.378	5	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	2:2:3:	3:3:	3:4:2:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5]-4:N[5]-2:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]N[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	N[5](C[5a]N[5a]S[5a])(C[5]C[5]HH)(N[5]C[5])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]N[5]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5]HH)(N[5]C[5]){2|H<1>,3|C<3>}	119.1790	0.000	1	119.1790	0.000	1	119.4345	0.131	2	119.4345	0.131	2	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	2:2:3:	3:3:	3:4:2:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5]-4:N[5]-2:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]N[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]N[5]){1|C<4>,1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5]){2|H<1>,5|C<3>}	119.6900	0.000	1	119.6900	0.000	1	119.4345	0.131	2	119.4345	0.131	2	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	2:2:3:	3:3:	3:4:3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5]-4:C[5]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	N[5](C[5a]N[5a]S[5a])(C[5]C[5]HH)(C[5]N[5]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]2){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,2|C<3>,2|H<1>}	121.6060	0.000	1	121.6060	0.000	1	121.2685	0.228	2	122.9123	1.123	13	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	2:2:3:	3:3:	3:4:3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5]-4:C[5]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	N[5](C[5a]N[5a]S[5a])(C[5]C[5]HO)(C[5]N[5]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]2){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5]HO)(C[5]N[5]O){1|H<1>,1|O<2>,3|C<3>}	120.9310	0.000	1	120.9310	0.000	1	121.2685	0.228	2	122.9123	1.123	13	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	2:2:3:	3:3:	3:4:3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:C[5]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]Br)	N[5](C[5a]N[5a]S[5a])(C[5]C[5]HH)(C[5]C[5]O)	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2){1|Br<1>,1|C<3>,1|O<1>,2|C<4>,2|H<1>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]Br){1|C<4>,2|C<3>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,4|H<1>}	122.0420	0.130	2	122.0420	0.017	2	123.2112	0.687	11	122.9123	1.123	13	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	2:2:3:	3:3:	3:4:3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:C[5]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	N[5](C[5a]N[5a]S[5a])(C[5]C[5,6a]HO)(C[5]C[5,6a]O)	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2){1|O<1>,1|O<2>,2|C<3>,3|H<1>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5,6a]HO)(C[5]C[5,6a]O){4|C<3>}	122.5190	0.000	1	122.5190	0.000	1	123.2112	0.687	11	122.9123	1.123	13	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	2:2:3:	3:3:	3:4:3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:C[5]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(N[5]C[5]2)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5])	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]S[5]H)(C[5]C[5]O)	C[5a](N[5a]N[5a])(S[5a]C[5a])(N[5]C[5]2){1|C<4>,1|H<1>,1|O<1>,1|S<2>,2|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5]){1|C<4>,3|C<3>}	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]S[5]H)(C[5]C[5]O){1|N<2>,2|H<1>,3|C<3>}	123.5900	0.596	8	123.5900	0.356	8	123.2112	0.687	11	122.9123	1.123	13	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:C[5]-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N)	N[5](C[5a]N[5a]S[5a])(C[5]C[5]HH)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2){1|N<2>,2|C<4>,5|H<1>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N){1|H<1>,2|C<4>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5]HH)2{2|C<3>,4|H<1>}	120.1915	0.241	2	120.1915	0.058	2	120.1915	0.058	2	120.1915	0.058	2	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	3:2:2:	3:3:	3:4:2:	N[5]-3:N[5a]-2:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:N[5]-2:	C[5a](N[5]C[5]N[5])(N[5a]C[5,5a])(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]N[5])	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5])	C[5a](N[5]C[5]N[5])(N[5a]C[5,5a])(S[5a]C[5,5a]){1|H<1>,2|C<4>,3|C<3>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]N[5]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5]){2|H<1>,5|C<3>}	118.8010	0.000	1	118.8010	0.000	1	118.8010	0.000	1	120.2459	0.847	19	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	3:2:2:	3:3:	3:4:2:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:N[5]-2:	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]C)	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5])	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,2|C<4>,3|C<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]C){1|N<2>,2|C<4>}	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5]){2|H<1>,5|C<3>}	122.1370	0.000	1	122.1370	0.000	1	120.3262	0.767	18	120.2459	0.847	19	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	3:2:2:	3:3:	3:4:2:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:N[5]-2:	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	N[5](C[5a]N[5a]S[5a])(C[5]C[5a]C[5]H)(N[5]C[5])	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5a]C[5]H)(N[5]C[5]){2|H<1>,5|C<3>}	120.1377	0.291	3	120.1377	0.084	3	120.3262	0.767	18	120.2459	0.847	19	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	3:2:2:	3:3:	3:4:2:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:N[5]-2:	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5])	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>}	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5]){1|C<4>,2|H<1>,4|C<3>}	119.7470	0.000	1	120.2838	0.748	13	120.3262	0.767	18	120.2459	0.847	19	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	3:2:2:	3:3:	3:4:2:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:N[5]-2:	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5])	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>}	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5]){2|H<1>,5|C<3>}	120.3285	0.888	12	120.2838	0.748	13	120.3262	0.767	18	120.2459	0.847	19	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	3:2:2:	3:3:	3:4:2:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:N[5]-2:	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N)	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5])	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N){1|N<2>,2|C<4>}	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5]){2|H<1>,5|C<3>}	119.6330	0.000	1	119.6330	0.000	1	120.3262	0.767	18	120.2459	0.847	19	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	3:2:2:	3:3:	4:3:3:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5,6]-4:C[5a]-3:C[5]-3:	C[5a](N[5]C[5,6]C[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5a]N[5a]S[5a])(C[5]C[5,6a]O)	C[5a](N[5]C[5,6]C[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|O<1>,6|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5a]N[5a]S[5a])(C[5]C[5,6a]O){8|C<3>}	120.5550	0.772	3	120.5550	0.597	3	120.5550	0.597	3	121.0770	1.488	4	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	3:2:2:	3:3:	4:3:3:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6]-4:C[5a]-3:C[5]-3:	C[5a](N[5]C[5,6]C[5])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5])	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5a]N[5a]S[5a])(C[5]C[5,6a]O)	C[5a](N[5]C[5,6]C[5])(N[5a]N[5a])(S[5a]C[5a]){1|O<1>,5|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5]){1|C<4>,3|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5a]N[5a]S[5a])(C[5]C[5,6a]O){1|N<2>,7|C<3>}	122.6430	0.000	1	122.6430	0.000	1	122.6430	0.000	1	121.0770	1.488	4	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:N[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(N[5]C[5]2)	S[5a](C[5a]C[5a]N[5])(C[5a]C[5a]Br)	N[5](C[5a]C[5a]S[5a])(C[5]C[5]O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(N[5]C[5]2){1|Br<1>,1|H<1>,2|C<4>,2|O<1>}	S[5a](C[5a]C[5a]N[5])(C[5a]C[5a]Br){2|C<3>,2|H<1>}	N[5](C[5a]C[5a]S[5a])(C[5]C[5]O)2{2|C<3>,5|H<1>}	121.5960	0.000	1	121.5960	0.000	1	125.1505	25.269	2	125.1505	25.269	2	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:N[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[5]-3:	C[5a](C[5a]C[5a]Ru)(S[5a]C[5a])(N[5]C[5]2)	S[5a](C[5a]C[5a]N[5])(C[5a]C[5a]H)	N[5](C[5a]C[5a]S[5a])(C[5]N[5]Ru)(C[5]C[5]H)	C[5a](C[5a]C[5a]Ru)(S[5a]C[5a])(N[5]C[5]2){1|C<3>,1|N<3>,3|H<1>}	S[5a](C[5a]C[5a]N[5])(C[5a]C[5a]H){1|Ru<9>,1|H<1>,2|C<3>}	N[5](C[5a]C[5a]S[5a])(C[5]N[5]Ru)(C[5]C[5]H){1|C<4>,1|H<1>,2|C<3>}	128.7050	0.000	1	128.7050	0.000	1	125.1505	25.269	2	125.1505	25.269	2	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:N[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:C[5]-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(N[5]C[5]2)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5])	N[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(N[5]C[5]2){1|C<3>,2|C<4>,5|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5]){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)2{2|C<3>,5|H<1>}	120.4550	0.000	1	120.4550	0.000	1	120.4550	0.000	1	120.4550	0.000	1	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5]	3:3:2:	3:3:	3:3:3:	N[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6a]-3:C[5a]-3:C[5]-3:	C[5a](N[5]C[5,6a]C[5])(C[5a]C[5a]Ru)(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5])(C[5a]C[5a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]S[5a])(C[5]N[5]Ru)	C[5a](N[5]C[5,6a]C[5])(C[5a]C[5a]Ru)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]N[5])(C[5a]C[5a]H){1|Ru<9>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]S[5a])(C[5]N[5]Ru){1|C<4>,1|H<1>,4|C<3>}	127.8175	0.391	2	127.8175	0.153	2	127.8175	0.153	2	127.8175	0.153	2	121.5380	4.861	50	122.3740	11.126	57
727	181	542	0:SP2_SP2_SP3	C[5a]	S[5a]	N[5]	3:2:2:	3:3:	3:4:2:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:N[5]-2:	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5])	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>}	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5]){2|H<1>,5|C<3>}	120.0330	0.000	1	120.0330	0.000	1	120.0330	0.000	1	120.0330	0.000	1	120.0330	0.000	1	120.0330	0.000	1
727	181	542	5:SP2_SP2_SP2	C[5,5a]	S[5a]	N[5,6]	3:3:2:	3:3:	3:3:4:	C[5,5a]-3:N[5,6]-3:S[5a]-2:	C[5a,6]-3:C[5,5a]-3:	C[5,5a]-3:C[5,6]-3:B[6]-4:	C[5,5a](C[5,5a]N[5a,6]S[5])(N[5,6]C[5,6]B[6])(S[5a]C[5a,6])	S[5a](C[5a,6]C[6,6a]N[5a,6])(C[5,5a]C[5,5a]N[5,6])	N[5,6](C[5,5a]C[5,5a]S[5a])(C[5,6]C[6,6a]S[5])(B[6]C[6a]2O[6])	C[5,5a](C[5,5a]N[5a,6]S[5])(N[5,6]C[5,6]B[6])(S[5a]C[5a,6]){1|B<4>,1|O<2>,4|C<3>}	S[5a](C[5a,6]C[6,6a]N[5a,6])(C[5,5a]C[5,5a]N[5,6]){1|S<2>,2|B<4>,3|C<3>}	N[5,6](C[5,5a]C[5,5a]S[5a])(C[5,6]C[6,6a]S[5])(B[6]C[6a]2O[6]){1|N<3>,7|C<3>}	133.8275	0.084	2	133.8275	0.007	2	133.8275	0.007	2	133.8275	0.007	2	133.8275	0.007	2	133.8275	0.007	2
727	181	562	0:SP2_SP2_SP3	C[5,5a]	S[5a]	Si[5]	3:4:2:	3:3:	3:3:4:4:	C[5,5a]-3:Si[5]-4:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:C-4:C-4:	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(S[5a]C[5a])	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]Br)	Si[5](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5,5a]S[5a])(CH3)2	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>}	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]Br){1|H<1>,2|C<3>,2|C<4>}	Si[5](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5,5a]S[5a])(CH3)2{1|Si<4>,1|S<2>,3|C<3>}	137.0420	0.000	1	137.0420	0.000	1	137.3496	0.312	8	137.3496	0.312	8	137.3496	0.312	8	137.3496	0.312	8
727	181	562	0:SP2_SP2_SP3	C[5,5a]	S[5a]	Si[5]	3:4:2:	3:3:	3:3:4:4:	C[5,5a]-3:Si[5]-4:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:C-4:C-4:	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(S[5a]C[5a])	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]C)	Si[5](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5,5a]S[5a])(CH3)2	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]C){1|H<1>,2|C<3>,2|C<4>}	Si[5](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5,5a]S[5a])(CH3)2{1|Si<4>,1|S<2>,3|C<3>}	136.5980	0.000	1	136.5980	0.000	1	137.3496	0.312	8	137.3496	0.312	8	137.3496	0.312	8	137.3496	0.312	8
727	181	562	0:SP2_SP2_SP3	C[5,5a]	S[5a]	Si[5]	3:4:2:	3:3:	3:3:4:4:	C[5,5a]-3:Si[5]-4:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:C-4:C-4:	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(S[5a]C[5a])	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]H)	Si[5](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5,5a]S[5a])(CH3)2	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]H){1|H<1>,2|C<3>,2|C<4>}	Si[5](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5,5a]S[5a])(CH3)2{1|Si<4>,1|S<2>,3|C<3>}	137.1013	0.222	3	137.1013	0.049	3	137.3496	0.312	8	137.3496	0.312	8	137.3496	0.312	8	137.3496	0.312	8
727	181	562	0:SP2_SP2_SP3	C[5,5a]	S[5a]	Si[5]	3:4:2:	3:3:	3:3:4:4:	C[5,5a]-3:Si[5]-4:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:C-4:C-4:	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(S[5a]C[5a])	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]Si)	Si[5](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5,5a]S[5a])(CH3)2	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(S[5a]C[5a]){1|Si<4>,1|H<1>,2|C<3>}	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]Si){1|H<1>,2|C<3>,2|C<4>}	Si[5](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5,5a]S[5a])(CH3)2{1|Si<4>,1|S<2>,3|C<3>}	137.9510	0.278	3	137.9510	0.077	3	137.3496	0.312	8	137.3496	0.312	8	137.3496	0.312	8	137.3496	0.312	8
727	181	610	0:SP2_SP2_SP3	C[5a]	S[5a]	B	3:2:4:	3:3:	3:3:3:1:	C[5a]-3:S[5a]-2:B-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:F-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2F)	S[5a](C[5a]C[5a]B)(C[5a]C[5a]C)	B(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2(F)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2F){1|C<2>,1|H<1>}	S[5a](C[5a]C[5a]B)(C[5a]C[5a]C){2|H<1>}	B(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2(F)	116.8953	0.904	4	116.8953	0.818	4	116.8953	0.818	4	116.8953	0.818	4	118.9781	7.297	7	118.9781	7.297	7
727	181	610	0:SP2_SP2_SP3	C[5a]	S[5a]	B	3:2:4:	3:3:	3:3:3:2:	C[5a]-3:S[5a]-2:B-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:O-3:O-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6]OO)	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H)	B(C[5a]C[5a]S[5a])(C[6]C[6]N[6])(OLiC)(OC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6]OO){2|H<1>}	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H){2|H<1>}	B(C[5a]C[5a]S[5a])(C[6]C[6]N[6])(OLiC)(OC)	121.7300	0.914	2	121.7300	0.835	2	121.7300	0.835	2	121.7300	0.835	2	118.9781	7.297	7	118.9781	7.297	7
727	181	610	0:SP2_SP2_SP3	C[5a]	S[5a]	B	4:3:2:	3:3:	3:3:3:3:	B-4:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:N[6]-3:	C[5a](BC[6a]2N[6])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)(C[5a]C[5a]B)	B(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2(N[6]C[6]2)	C[5a](BC[6a]2N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]B){1|C<3>,1|S<2>,2|H<1>}	B(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2(N[6]C[6]2)	121.8060	0.000	1	121.8060	0.000	1	121.8060	0.000	1	121.8060	0.000	1	118.9781	7.297	7	118.9781	7.297	7
727	181	618	0:SP2_SP2_SP2	C[5a,6]	S[5a]	B[6]	3:3:2:	3:3:	3:3:3:	B[6]-3:C[5a,6]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:C[6a]-3:	C[5a,6](B[6]C[5a,6]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)	B[6](C[5a,6]C[5a,6]S[5a])2(C[6a]C[6a]2)	C[5a,6](B[6]C[5a,6]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|S<2>,2|H<1>,4|C<3>}	S[5a](C[5a,6]C[5a,6]B[6])(C[5a]C[5a]H){1|H<1>,3|C<3>}	B[6](C[5a,6]C[5a,6]S[5a])2(C[6a]C[6a]2){2|C<4>,7|C<3>}	125.0530	0.072	2	125.0530	0.005	2	125.0530	0.005	2	122.9607	5.925	4	122.9607	5.925	4	122.9607	5.925	4
727	181	618	0:SP2_SP2_SP2	C[5a,6]	S[5a]	B[6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:B[6]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:C[6a]-3:	C[5a,6](C[5a,6]C[5a,6a]B[6])(B[6]C[5a,6]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]B[6])	B[6](C[5a,6]C[5a,6a]C[5a,6])(C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[5a,6a]B[6])(B[6]C[5a,6]C[6a])(S[5a]C[5a,6a]){7|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]B[6]){1|B<3>,1|H<1>,4|C<3>}	B[6](C[5a,6]C[5a,6a]C[5a,6])(C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]2){1|B<3>,1|S<2>,2|C<4>,6|C<3>}	120.8685	0.508	2	120.8685	0.258	2	120.8685	0.258	2	122.9607	5.925	4	122.9607	5.925	4	122.9607	5.925	4
727	181	622	0:SP2_SP2_SP2	C[5a,6]	S[5a]	O[6]	3:2:2:	3:3:	3:3:	C[5a,6]-3:S[5a]-2:O[6]-2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(O[6]C[6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])	O[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]C)	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(O[6]C[6]){1|C<4>,1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6]){1|C<4>,1|H<1>,3|C<3>}	O[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]C){1|C<4>,2|C<3>,2|H<1>}	116.7860	0.942	2	116.7860	0.887	2	116.7860	0.887	2	116.7860	0.887	2	116.7860	0.887	2	116.7860	0.887	2
727	181	643	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6,6a]-3:S[5a]-2:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6]-3:C[6,6a]-3:C[6a]-3:	C[5a,6](C[5a,6]C[5a,6a]S[6])(C[6,6a]C[6,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6,6a](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6a]S[6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]S[6])(C[6,6a]C[6,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,1|S<2>,4|C<3>}	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6,6a](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6a]S[6])(C[6a]C[6a]H){1|H<1>,1|O<2>,1|S<2>,3|C<3>}	121.6855	0.648	2	121.2455	0.496	4	121.2455	0.496	4	125.2221	5.690	17	125.2221	5.690	17	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6,6a]-3:S[5a]-2:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6]-3:C[6,6a]-3:C[6a]-3:	C[5a,6](C[5a,6]C[5a,6a]S[6])(C[6,6a]C[6,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6,6a](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6a]S[6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]S[6])(C[6,6a]C[6,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,1|S<2>,4|C<3>}	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6,6a](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6a]S[6])(C[6a]C[6a]H){1|S<2>,2|H<1>,3|C<3>}	120.8055	0.542	2	121.2455	0.496	4	121.2455	0.496	4	125.2221	5.690	17	125.2221	5.690	17	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[6,6a]-3:C[5a,6]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[3x6,6a]-3:C[5a,6]-3:C[6a]-3:	C[5a,6](C[6,6a]C[3x6,6a]C[6a])(C[5a,6]C[5a]O[6])(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)	C[6,6a](C[3x6,6a]C[3x6,6a]C[4x6])(C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]H)	C[5a,6](C[6,6a]C[3x6,6a]C[6a])(C[5a,6]C[5a]O[6])(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>}	C[6,6a](C[3x6,6a]C[3x6,6a]C[4x6])(C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	127.8590	0.195	2	127.8590	0.038	2	127.8590	0.038	2	125.2221	5.690	17	125.2221	5.690	17	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[6,6a]-3:C[5a,6]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5,6,6a]-3:C[5a,6]-3:C[6a]-3:	C[5a,6](C[6,6a]C[5,6,6a]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)	C[6,6a](C[5,6,6a]C[5,6a]N[5,6])(C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]H)	C[5a,6](C[6,6a]C[5,6,6a]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|N<3>,2|C<3>,5|H<1>}	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6,6a](C[5,6,6a]C[5,6a]N[5,6])(C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,5|C<3>}	125.7175	0.238	4	125.7175	0.057	4	125.7175	0.057	4	125.2221	5.690	17	125.2221	5.690	17	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[6,6a]-3:C[5a,6]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6a]-3:C[6a]-3:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)	C[6,6a](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]2)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|C<4>,3|H<1>,4|C<3>}	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[6,6a](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]2){1|C<4>,4|H<1>,5|C<3>}	126.5190	0.133	3	126.5190	0.018	3	126.5248	0.098	5	125.2221	5.690	17	125.2221	5.690	17	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[6,6a]-3:C[5a,6]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6a]-3:C[6a]-3:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C[6a])	C[6,6a](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]2)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|C<4>,3|H<1>,4|C<3>}	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6,6a](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]2){1|C<4>,4|H<1>,5|C<3>}	126.9550	0.000	1	126.9550	0.000	1	126.5248	0.098	5	125.2221	5.690	17	125.2221	5.690	17	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[6,6a]-3:C[5a,6]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6a]-3:C[6a]-3:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)	C[6,6a](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(S[5a]C[5a]){1|C<4>,3|C<3>,3|H<1>}	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[6,6a](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|N<3>,1|O<2>,3|C<3>,3|H<1>}	126.1120	0.000	1	126.1120	0.000	1	126.5248	0.098	5	125.2221	5.690	17	125.2221	5.690	17	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[6,6a]-3:C[5a,6]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[6,6,6a]-3:C[5a,6]-3:C[6a]-3:	C[5a,6](C[6,6a]C[6,6,6a]C[6a])(C[5a,6]C[3x6]C[5a])(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)	C[6,6a](C[6,6,6a]C[6,6a]C[3x6])(C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]O)	C[5a,6](C[6,6a]C[6,6,6a]C[6a])(C[5a,6]C[3x6]C[5a])(S[5a]C[5a]){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6,6a](C[6,6,6a]C[6,6a]C[3x6])(C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]O){1|H<1>,3|C<4>,4|C<3>}	126.2905	0.211	2	126.2905	0.045	2	126.2905	0.045	2	125.2221	5.690	17	125.2221	5.690	17	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6,6,6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6,6,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6]-3:	C[6,6,6a]-3:C[5a,6a]-3:C[3x6]-4:	C[5a,6a](C[5a,6a]C[6,6,6a]C[5a,6])(C[6,6,6a]C[6,6,6a]C[3x6])(S[5a]C[5a,6])	S[5a](C[5a,6a]C[6,6,6a]C[5a,6a])(C[5a,6]C[5a,6]C[3x6])	C[6,6,6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[5a,6a]C[5a,6a]S[5a])(C[3x6]C[6,6]2H)	C[5a,6a](C[5a,6a]C[6,6,6a]C[5a,6])(C[6,6,6a]C[6,6,6a]C[3x6])(S[5a]C[5a,6]){1|H<1>,3|C<3>,4|C<4>}	S[5a](C[5a,6a]C[6,6,6a]C[5a,6a])(C[5a,6]C[5a,6]C[3x6]){2|C<4>,4|C<3>}	C[6,6,6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[5a,6a]C[5a,6a]S[5a])(C[3x6]C[6,6]2H){3|C<3>,3|C<4>,5|H<1>}	122.2840	0.000	1	122.2840	0.000	1	122.2840	0.000	1	123.7860	3.232	3	123.7860	3.232	3	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6,6,6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6,6,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[6,6,6a]-3:C[5a,6a]-3:C[3x6]-4:	C[5a,6a](C[5a,6a]C[6,6,6a]C[5a,6a])(C[6,6,6a]C[6,6,6a]C[3x6])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[6,6,6a]C[5a,6a])2	C[6,6,6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[5a,6a]C[5a,6a]S[5a])(C[3x6]C[6,6]2H)	C[5a,6a](C[5a,6a]C[6,6,6a]C[5a,6a])(C[6,6,6a]C[6,6,6a]C[3x6])(S[5a]C[5a,6a]){1|H<1>,3|C<3>,4|C<4>}	S[5a](C[5a,6a]C[6,6,6a]C[5a,6a])2{2|C<4>,4|C<3>}	C[6,6,6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[5a,6a]C[5a,6a]S[5a])(C[3x6]C[6,6]2H){3|C<3>,3|C<4>,5|H<1>}	124.5370	1.755	2	124.5370	3.080	2	124.5370	3.080	2	123.7860	3.232	3	123.7860	3.232	3	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a,6a]-3:C[6,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6,6a]-3:C[6]-3:	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6,6a]C[6,6a]C[6])(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6,6a])(S[5a]C[5a,6a])	C[6,6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6,6a]C[5a,6a]C[6])(C[6]C[6]H)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6,6a]C[6,6a]C[6])(S[5a]S[5a]){1|C<2>,1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6,6a])(S[5a]C[5a,6a]){4|C<3>}	C[6,6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6,6a]C[5a,6a]C[6])(C[6]C[6]H){1|H<1>,2|S<2>,3|C<3>}	124.8990	0.000	1	124.5575	0.233	2	124.5575	0.233	2	124.5575	0.233	2	124.5575	0.233	2	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a,6a]-3:C[6,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6,6a]-3:C[6]-3:	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6,6a]C[6,6a]C[6])(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6,6a])(S[5a]C[5a,6a])	C[6,6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6,6a]C[5a,6a]C[6])(C[6]C[6]H)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6,6a]C[6,6a]C[6])(S[5a]S[5a]){1|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6,6a])(S[5a]C[5a,6a]){4|C<3>}	C[6,6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6,6a]C[5a,6a]C[6])(C[6]C[6]H){1|C<2>,2|C<3>,2|H<1>,2|S<2>}	124.2160	0.000	1	124.5575	0.233	2	124.5575	0.233	2	124.5575	0.233	2	124.5575	0.233	2	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a])	C[6a,6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]S[5a]){1|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a]){4|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,2|S<2>,3|C<3>}	124.5835	0.533	16	124.5835	0.284	16	124.5835	0.284	16	124.5835	0.284	16	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]N[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]N[6a])(N[6a]C[6a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]N[6a])(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]N[6a])(N[6a]C[6a,6a]){1|S<2>,5|C<3>}	125.0673	0.392	4	125.0673	0.154	4	125.0673	0.154	4	125.0673	0.154	4	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a,6a]C[5,6a,6a]C[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]H)	C[6a,6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]O)	C[5a,6a](C[5a,6a,6a]C[5,6a,6a]C[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){1|H<1>,1|O<2>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]H){4|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]O){1|P<4>,2|H<1>,4|C<3>}	131.0970	0.000	1	131.0970	0.000	1	131.0970	0.000	1	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,5a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a,6a])	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,5a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,5a]){1|H<1>,1|N<3>,1|S<2>,4|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a,6a]){1|S<2>,2|B<3>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H){1|B<3>,3|C<3>,3|H<1>}	122.4060	0.000	1	122.4060	0.000	1	122.4060	0.000	1	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[6a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]C[5a,5a]S[5a])	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])2(C[6a,6a]C[5a,6a]2)	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[6a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,5a]){2|S<2>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]C[5a,5a]S[5a]){5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])2(C[6a,6a]C[5a,6a]2){2|S<2>,6|C<3>}	123.8244	1.097	24	123.8244	1.204	24	123.8244	1.204	24	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]C[5a,5a]C[5a])	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,5a]){1|C<4>,1|H<1>,1|N<2>,1|S<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]C[5a,5a]C[5a]){1|H<1>,1|S<2>,4|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	126.0480	0.000	1	126.0480	0.000	1	126.0480	0.000	1	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[3x6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]B[6a,6a]C[5a,6a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]B[6a,6a]C[5a,6a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,6|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|B<3>,1|H<1>,4|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H){1|B<3>,1|H<1>,5|C<3>}	122.1175	0.067	2	122.1175	0.005	2	123.0160	2.424	3	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[3x6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a,6a]){2|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H){1|H<1>,6|C<3>}	124.8130	0.000	1	124.8130	0.000	1	123.0160	2.424	3	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[3x6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]S[6a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[3x6a]C[6a,6a]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]S[6a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[3x6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|S<2>,5|C<3>}	121.4270	0.000	1	121.4270	0.000	1	121.4270	0.000	1	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(S[5a]C[5a,6a]){1|H<1>,6|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2){1|C<4>,1|N<2>,2|H<1>,5|C<3>}	127.6915	0.056	2	127.6915	0.003	2	127.6915	0.003	2	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,1|N<3>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|B<3>,1|C<4>,4|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H){1|B<3>,3|C<3>,3|H<1>}	121.1960	0.000	1	121.1960	0.000	1	123.3708	0.862	15	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])2	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a]){1|B<3>,1|H<1>,1|N<3>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])2{2|B<3>,4|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H){1|B<3>,3|C<3>,3|H<1>}	122.6080	0.304	2	122.6080	0.092	2	123.3708	0.862	15	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,6|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	121.9420	0.000	1	121.9420	0.000	1	123.3708	0.862	15	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])2	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,6|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])2{6|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,6|C<3>}	123.7684	0.354	10	123.7684	0.126	10	123.3708	0.862	15	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])2	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a]){2|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])2{6|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,4|C<3>}	124.5240	0.000	1	124.5240	0.000	1	123.3708	0.862	15	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[3x6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a]){1|C<4>,1|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){4|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H){1|H<1>,6|C<3>}	124.1900	0.000	1	124.5160	0.213	2	124.5160	0.213	2	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[3x6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H){1|H<1>,6|C<3>}	124.8420	0.000	1	124.5160	0.213	2	124.5160	0.213	2	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a,6a]C[6a,6a]2)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]2)(C[6a,6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a,6a]C[6a,6a]2)(S[5a]C[5a]){2|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]2)(C[6a,6a]C[6a]2){1|F<1>,1|H<1>,7|C<3>}	127.9570	0.000	1	127.9570	0.000	1	127.3160	0.822	2	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a,6a]C[6a,6a]2)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]2)(C[6a,6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a,6a]C[6a,6a]2)(S[5a]C[5a]){2|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]2)(C[6a,6a]C[6a]2){2|H<1>,7|C<3>}	126.6750	0.000	1	126.6750	0.000	1	127.3160	0.822	2	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Br)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){1|Br<1>,2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Br){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H){1|H<1>,1|S<2>,5|C<3>}	125.5880	0.431	2	125.5880	0.186	2	126.2427	1.031	18	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H){1|H<1>,1|S<2>,5|C<3>}	124.8770	0.235	2	124.8770	0.055	2	126.2427	1.031	18	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]F)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){1|C<4>,1|F<1>,1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]F){1|S<2>,2|F<1>,4|C<3>}	126.9720	0.157	2	126.9720	0.025	2	126.2427	1.031	18	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){3|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6,6a]H){1|B<3>,1|H<1>,1|S<2>,4|C<3>}	126.1045	0.114	2	126.1045	0.013	2	126.2427	1.031	18	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){3|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H){1|H<1>,1|S<2>,5|C<3>}	125.7975	0.107	2	125.7975	0.011	2	126.2427	1.031	18	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){2|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C){1|S<2>,6|C<3>}	128.2860	0.078	2	128.2860	0.006	2	126.2427	1.031	18	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]F)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){1|F<1>,2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]F){1|S<2>,2|F<1>,4|C<3>}	126.7335	0.057	2	126.7335	0.003	2	126.2427	1.031	18	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){3|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|S<2>,2|H<1>,4|C<3>}	125.6540	0.310	2	125.6540	0.096	2	126.2427	1.031	18	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,5|C<3>}	125.3010	0.000	1	125.3010	0.000	1	126.2427	1.031	18	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]2)(C[6a]O[6a]O)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]2)(C[6a]O[6a]O){6|C<3>}	127.0430	0.000	1	127.0430	0.000	1	126.2427	1.031	18	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]2)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[3x6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]2)(S[5a]C[5a]){2|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[3x6a]C[6a]){1|H<1>,1|S<2>,7|C<3>}	128.3310	0.389	6	128.3310	0.151	6	128.3310	0.151	6	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a]){1|H<1>,6|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|N<3>,2|H<1>,4|C<3>}	122.7507	0.648	11	122.7507	0.420	11	122.7507	0.420	11	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[5,6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]2)(C[6a,6a]C[6a]2)	C[5a,6a](C[6a,6a]C[6a,6a]C[5,6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){2|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]2)(C[6a,6a]C[6a]2){2|H<1>,7|C<3>}	127.6740	0.000	1	127.6740	0.000	1	127.6740	0.000	1	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[3x6a]-3:	C[5a,6a](C[6a,6a]C[5a,6a]C[3x6a])(C[5a,6a]C[6a,6a]C[5a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])2(C[3x6a]C[3x6a]2)	C[5a,6a](C[6a,6a]C[5a,6a]C[3x6a])(C[5a,6a]C[6a,6a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])2(C[3x6a]C[3x6a]2){8|C<3>}	126.0547	0.443	16	126.0547	0.196	16	126.0554	0.203	18	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[3x6a]-3:	C[5a,6a](C[6a,6a]C[5a,6a]C[3x6a])(C[5a,6a]C[6a,6a]C[5a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])2(C[3x6a]C[3x6a]2)	C[5a,6a](C[6a,6a]C[5a,6a]C[3x6a])(C[5a,6a]C[6a,6a]C[5a])(S[5a]C[5a]){1|S<2>,2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])2(C[3x6a]C[3x6a]2){8|C<3>}	126.0610	0.714	2	126.0610	0.510	2	126.0554	0.203	18	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[5a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])2(C[6a,6a]C[5a,6a]2)	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[5a])(S[5a]C[5a]){1|S<2>,2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])2(C[6a,6a]C[5a,6a]2){2|S<2>,6|C<3>}	126.6107	0.229	6	126.6107	0.053	6	126.7614	0.069	12	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[5a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Si)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])2(C[6a,6a]C[5a,6a]2)	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[5a])(S[5a]C[5a]){1|Si<4>,1|H<1>,1|S<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Si){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])2(C[6a,6a]C[5a,6a]2){2|S<2>,6|C<3>}	126.8230	0.081	2	126.8230	0.006	2	126.7614	0.069	12	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])2(C[6a,6a]C[6a]2)	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){4|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])2(C[6a,6a]C[6a]2){2|H<1>,6|C<3>}	126.7590	0.016	2	126.9567	0.064	4	126.7614	0.069	12	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])2(C[6a,6a]C[6a]2)	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|Cl<1>,1|C<4>,1|H<1>,1|S<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|Cl<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])2(C[6a,6a]C[6a]2){2|H<1>,6|C<3>}	127.1545	0.185	2	126.9567	0.064	4	126.7614	0.069	12	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a]){1|N<3>,3|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|B<3>,1|H<1>,2|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H){1|B<3>,1|C<4>,1|H<1>,4|C<3>}	124.5670	0.000	1	124.5670	0.000	1	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Br)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|Br<1>,1|C<4>,1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Br){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,4|C<3>}	125.3780	0.008	2	125.3780	0.000	2	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	125.3670	0.000	1	125.8534	0.521	8	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){4|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|S<2>,2|H<1>,4|C<3>}	125.8985	0.985	4	125.8534	0.521	8	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|C<4>,3|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|S<2>,2|H<1>,4|C<3>}	126.3850	0.000	1	125.8534	0.521	8	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){3|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|S<2>,2|H<1>,4|C<3>}	125.7405	0.431	2	125.8534	0.521	8	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|C<4>,3|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H){2|H<1>,5|C<3>}	126.2620	0.000	1	126.2620	0.000	1	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|C<4>,3|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,4|C<3>}	126.8690	0.000	1	126.8690	0.000	1	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){3|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|S<2>,2|H<1>,4|C<3>}	126.3197	0.415	3	126.3197	0.172	3	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){3|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H){2|H<1>,5|C<3>}	125.9870	0.000	1	125.9870	0.000	1	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|Br<1>,2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,4|C<3>}	125.6290	0.000	1	125.6290	0.000	1	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){3|C<3>,4|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H){2|H<1>,5|C<3>}	125.9630	0.000	1	125.9630	0.000	1	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){3|C<3>,4|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|O<2>,2|H<1>,4|C<3>}	126.2977	0.154	3	126.2977	0.024	3	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]O)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|O<2>,3|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]O){3|H<1>,4|C<3>}	128.0570	0.000	1	128.0570	0.000	1	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H){1|H<1>,1|N<2>,4|C<3>}	127.2450	0.000	1	127.2450	0.000	1	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Si)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|Si<4>,2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Si){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,1|S<2>,5|C<3>}	124.6000	0.000	1	124.6000	0.000	1	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]N[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]N[6a])(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H){2|C<3>,2|H<1>,2|N<2>}	129.6690	0.000	1	129.6690	0.000	1	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,3|C<3>,3|H<1>}	128.1385	0.104	2	128.1385	0.011	2	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a]){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	128.4280	0.000	1	128.4280	0.000	1	126.3789	1.452	29	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6,6a,6a]-3:C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a](C[6a,6a]C[6,6a,6a]C[5a,6a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[6,6a,6a]C[6,6a,6a]N[6,6a])(C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])	C[5a,6a](C[6a,6a]C[6,6a,6a]C[5a,6a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|B<3>,1|H<1>,2|C<3>}	C[6a,6a](C[6,6a,6a]C[6,6a,6a]N[6,6a])(C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a]){1|B<3>,1|C<4>,1|N<2>,1|N<3>,1|S<2>,3|C<3>}	125.6770	0.305	2	125.6770	0.093	2	125.6770	0.093	2	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6,6a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6,6a,6a]C[6a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[6,6a,6a]C[6,6a,6a]N[6,6a])(C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6,6a,6a]C[6a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a]){1|N<3>,3|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|B<3>,1|H<1>,2|C<3>}	C[6a,6a](C[6,6a,6a]C[6,6a,6a]N[6,6a])(C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H){1|B<3>,1|C<4>,1|H<1>,1|N<3>,3|C<3>}	123.9265	0.323	4	123.9265	0.104	4	123.9265	0.104	4	125.3195	3.560	153	125.2456	3.220	173	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:2:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[6a]-2:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]N[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]N[6a]H){1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a])(H){4|C<3>}	127.3880	0.000	1	127.3880	0.000	1	127.3880	0.000	1	127.3880	0.000	1	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[5a,6a]H)(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[5a,6a]H)(H){1|S<2>,3|C<3>}	132.5678	0.319	6	132.5678	0.102	6	132.3436	0.956	22	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a,6a]H)(H){1|S<2>,3|C<3>}	130.1090	0.000	1	132.4471	1.168	14	132.3436	0.956	22	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	132.6270	0.880	13	132.4471	1.168	14	132.3436	0.956	22	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a,6a]N)(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|N<3>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a,6a]N)(H){4|C<3>}	130.9460	0.174	2	130.9460	0.030	2	132.3436	0.956	22	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|H<1>,1|P<4>,3|C<3>}	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>}	126.1735	0.319	2	126.1735	0.102	2	126.2806	0.397	14	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|B<3>,2|C<3>,2|H<1>}	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|B<3>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.2050	0.000	1	126.2985	0.457	12	126.2806	0.397	14	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.3440	0.775	3	126.2985	0.457	12	126.2806	0.397	14	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|P<4>,2|C<3>,2|H<1>}	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.2270	0.709	2	126.2985	0.457	12	126.2806	0.397	14	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|S<4>,2|C<3>,2|H<1>}	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.1355	0.217	2	126.2985	0.457	12	126.2806	0.397	14	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|Si<4>,2|C<3>,2|H<1>}	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|Si<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.8450	0.000	1	126.2985	0.457	12	126.2806	0.397	14	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.5917	0.169	3	126.2985	0.457	12	126.2806	0.397	14	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|S<2>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H){1|S<2>,3|C<3>}	123.8245	0.284	2	123.8245	0.080	2	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a,6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a,6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	123.1245	0.706	4	123.1245	0.498	4	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|O<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]2)(H){1|H<1>,5|C<3>}	123.2060	0.000	1	125.0019	0.941	11	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|S<2>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]2)(H){1|H<1>,5|C<3>}	125.1815	0.807	10	125.0019	0.941	11	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Br)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|Br<1>,1|H<1>,1|S<2>,2|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Br)(H){1|H<1>,3|C<3>}	125.1140	0.000	2	125.1140	0.000	2	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>}	125.7179	0.660	21	125.7776	0.436	23	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|S<2>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>}	126.4045	0.018	2	125.7776	0.436	23	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|O<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.7647	0.204	3	126.1610	0.208	33	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.1895	0.477	27	126.1610	0.208	33	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>}	126.3013	0.235	3	126.1610	0.208	33	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,1|S<2>,2|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>}	125.2859	0.278	7	125.5256	0.305	10	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,1|S<2>,2|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|O<2>,3|C<3>}	126.0850	0.686	3	125.5256	0.305	10	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|S<2>,1|S<4>,2|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(H){1|H<1>,3|C<3>}	125.3900	0.000	1	125.3900	0.000	1	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Si)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|Si<4>,1|H<1>,1|S<2>,2|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Si)(H){1|H<1>,3|C<3>}	126.1887	0.096	3	126.1887	0.009	3	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|N<3>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.7910	0.000	1	125.2610	0.442	2	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.7310	0.000	1	125.2610	0.442	2	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|B<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.0150	0.112	3	125.0150	0.013	3	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.0660	0.000	1	125.1167	0.189	3	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.5750	0.000	1	125.1167	0.189	3	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.7090	0.000	1	125.1167	0.189	3	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|S<2>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.3700	0.150	2	125.2830	0.071	7	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	125.4575	0.186	2	125.2830	0.071	7	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.1087	0.319	3	125.2830	0.071	7	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	125.5637	0.560	3	125.5637	0.314	3	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	127.5520	0.000	1	127.5520	0.000	1	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,2|C<3>}	126.4705	0.080	2	126.4705	0.006	2	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Cl)(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Cl)(H){1|H<1>,1|N<3>,2|C<3>}	126.8660	0.000	1	126.8660	0.000	1	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|F<1>,1|H<1>,1|N<2>,2|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(H){1|H<1>,1|N<3>,2|C<3>}	127.0465	0.285	2	127.0465	0.081	2	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	126.3468	0.109	4	126.4357	0.105	8	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	126.5247	0.461	4	126.4357	0.105	8	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N)(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N)(H){1|H<1>,1|N<3>,2|C<3>}	127.0750	0.000	1	127.0750	0.000	1	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<3>,2|C<3>}	125.1680	0.204	2	125.1680	0.041	2	125.6915	0.822	124	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[6a]-3:O-1:	C[5a,6a](C[5a,6a]C[5a,5a]N[6a])(S[5a]C[5a,5a])(C[6a]N[6a]O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]2)(O)	C[5a,6a](C[5a,6a]C[5a,5a]N[6a])(S[5a]C[5a,5a])(C[6a]N[6a]O){1|S<2>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]2)(O){1|N<2>,1|O<2>,4|C<3>}	124.6470	0.000	1	124.6470	0.000	1	124.6470	0.000	1	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.2630	1.874	2	126.2630	3.511	2	126.4455	1.220	4	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|H<1>,1|O<2>,1|S<2>,2|C<3>}	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|O<2>,3|C<3>}	126.6280	0.130	2	126.6280	0.017	2	126.4455	1.220	4	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|B<3>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2){1|B<3>,1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.7190	0.276	2	126.5526	0.839	14	126.1545	1.111	32	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|P<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2){1|H<1>,1|P<4>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.2965	0.841	10	126.5526	0.839	14	126.1545	1.111	32	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|Si<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2){1|Si<4>,1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.6665	1.131	2	126.5526	0.839	14	126.1545	1.111	32	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|B<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6]){1|B<4>,1|H<1>,1|N<3>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.7380	0.000	1	126.7380	0.000	1	126.1545	1.111	32	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5]){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.2150	0.000	1	126.0673	0.554	12	126.1545	1.111	32	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.4090	0.000	1	126.0673	0.554	12	126.1545	1.111	32	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5]){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.6200	0.000	1	126.0673	0.554	12	126.1545	1.111	32	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|P<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5]){1|H<1>,1|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.1260	0.000	1	126.0673	0.554	12	126.1545	1.111	32	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|Si<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5]){1|Si<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.5555	0.549	2	126.0673	0.554	12	126.1545	1.111	32	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	127.0330	0.000	1	126.0673	0.554	12	126.1545	1.111	32	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.4588	0.403	5	126.0673	0.554	12	126.1545	1.111	32	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|C<3>,2|H<1>,2|S<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5]){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.6110	0.000	1	126.6110	0.000	1	126.1545	1.111	32	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5,5a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5,5a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5]){1|H<1>,6|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	124.4120	0.000	1	124.4120	0.000	1	126.1545	1.111	32	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5,5a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]P[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5,5a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|H<1>,1|P<4>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]P[5]){1|H<1>,1|O<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	123.8265	0.108	2	123.8265	0.012	2	126.1545	1.111	32	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5]){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	126.9850	0.000	1	126.9850	0.000	1	126.1545	1.111	32	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|S<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H){1|S<2>,3|C<3>}	124.6420	0.198	2	124.2655	0.707	4	125.0974	0.429	20	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|S<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,2|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H){1|S<2>,3|C<3>}	123.8890	1.230	2	124.2655	0.707	4	125.0974	0.429	20	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,2|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>}	125.7840	0.000	1	125.7840	0.000	1	125.0974	0.429	20	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.2500	0.391	8	125.2734	0.167	15	125.0974	0.429	20	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.8725	0.228	2	125.2734	0.167	15	125.0974	0.429	20	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,1|O<2>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.2770	0.000	1	125.2734	0.167	15	125.0974	0.429	20	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.1460	0.000	1	125.2734	0.167	15	125.0974	0.429	20	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,2|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.3110	0.244	3	125.2734	0.167	15	125.0974	0.429	20	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]B[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,2|B<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]B[6]){1|B<3>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.6320	0.038	2	126.6320	0.001	2	126.8669	0.663	30	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|Cl<1>,3|C<3>}	127.4010	0.000	1	127.4010	0.000	1	126.8669	0.663	30	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|F<1>,3|C<3>}	127.2020	0.000	1	127.1664	0.364	16	126.8669	0.663	30	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|O<2>,2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.0962	0.454	5	127.1664	0.364	16	126.8669	0.663	30	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.7580	0.000	1	127.1664	0.364	16	126.8669	0.663	30	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,3|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.8402	0.505	4	127.1664	0.364	16	126.8669	0.663	30	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|H<1>,1|O<2>,1|S<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.4000	0.000	1	127.1664	0.364	16	126.8669	0.663	30	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|H<1>,1|O<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	127.1053	0.332	3	127.1664	0.364	16	126.8669	0.663	30	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.1440	0.000	1	127.1664	0.364	16	126.8669	0.663	30	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|S<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.0590	0.000	1	127.0590	0.000	1	126.8669	0.663	30	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6]){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.8870	0.277	2	125.8870	0.077	2	126.8669	0.663	30	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|S<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6]){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.2783	0.312	3	126.2783	0.097	3	126.8669	0.663	30	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]Si[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){2|Si<4>,1|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]Si[6]){1|Si<4>,1|H<1>,2|C<4>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.0315	0.261	2	127.0315	0.068	2	126.8669	0.663	30	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|C<2>,1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H){1|S<2>,3|C<3>}	124.2650	0.000	1	124.2650	0.000	1	126.8669	0.663	30	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]S[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|B<3>,1|C<3>,1|S<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]S[6]){1|B<3>,1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	127.3415	1.145	2	127.3415	1.311	2	126.8669	0.663	30	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:Br-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]Br)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(Br)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]Br){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|Br<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(Br){1|H<1>,3|C<3>}	126.3635	0.045	2	126.3635	0.002	2	126.3635	0.002	2	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:F-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(F)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F){1|C<2>,1|F<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|F<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(F){1|F<1>,3|C<3>}	123.3040	0.000	1	123.3040	0.000	1	124.4663	4.215	8	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:F-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(F)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F){2|F<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|F<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(F){1|F<1>,3|C<3>}	122.0700	0.123	2	124.1478	3.620	6	124.4663	4.215	8	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:F-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(F)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F){2|F<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|F<1>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(F){1|S<2>,3|C<3>}	126.3195	0.028	2	124.1478	3.620	6	124.4663	4.215	8	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:F-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(F)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F){2|F<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|F<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(F){1|F<1>,3|C<3>}	124.0540	0.011	2	124.1478	3.620	6	124.4663	4.215	8	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:F-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]N[6a]F)(F)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F){1|N<2>,2|C<3>,2|F<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|F<1>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]N[6a]F)(F){3|C<3>}	127.5390	0.000	1	127.5390	0.000	1	124.4663	4.215	8	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H){1|S<2>,3|C<3>}	125.5155	0.402	2	124.5574	0.829	30	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H){1|S<2>,3|C<3>}	124.4889	0.901	28	124.5574	0.829	30	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]Si)(H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H){1|Si<4>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]Si)(H){1|N<3>,3|C<3>}	121.0343	0.152	4	121.0343	0.023	4	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	124.3124	0.972	10	124.3124	0.944	10	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	123.6373	1.499	3	123.6373	2.247	3	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|B<3>,1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|B<3>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	123.2990	0.168	2	125.6591	1.703	18	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.8840	0.000	1	125.6591	1.703	18	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|Br<1>,3|C<3>}	124.5820	0.000	1	125.6591	1.703	18	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.9857	1.024	14	125.6591	1.703	18	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.9594	0.429	9	124.7947	0.435	10	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	123.3120	0.000	1	124.7947	0.435	10	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.5690	0.000	1	125.5690	0.000	1	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){1|C<4>,3|C<3>}	124.4450	0.000	1	124.4047	0.035	3	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>}	124.3845	0.261	2	124.4047	0.035	3	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|B<3>,1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	123.1120	0.000	1	125.5226	0.774	99	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.0400	0.000	1	125.5226	0.774	99	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	123.9576	0.355	10	125.5226	0.774	99	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.7009	0.426	8	125.5226	0.774	99	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<2>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>}	125.9370	0.000	1	125.5226	0.774	99	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.5070	0.000	1	125.5226	0.774	99	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|F<1>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.2260	0.329	4	125.5226	0.774	99	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.7390	0.000	1	125.5226	0.774	99	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.8125	0.136	2	125.5226	0.774	99	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|O<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.7340	0.023	2	125.5226	0.774	99	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.5723	0.240	3	125.5226	0.774	99	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.7687	0.674	19	125.5226	0.774	99	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.1260	0.000	1	125.5226	0.774	99	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|N<3>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.2010	0.000	1	125.5226	0.774	99	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.4928	0.607	35	125.5226	0.774	99	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|N<3>,3|C<3>}	126.5700	0.000	1	125.5226	0.774	99	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){4|C<3>}	126.2195	0.474	8	125.5226	0.774	99	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>}	125.3930	0.000	1	125.3930	0.000	1	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	125.2410	0.000	1	125.2410	0.000	1	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	125.4000	0.000	1	125.4000	0.000	1	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|N<3>,1|O<2>,2|C<3>}	126.5040	0.000	1	126.5040	0.000	1	125.1251	1.444	182	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]N[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]N[6a]H){1|C<4>,1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|N<3>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]C)(H){1|O<1>,3|C<3>}	126.5470	0.000	1	126.5470	0.000	1	126.5470	0.000	1	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[6a]-3:O-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]N[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a,6a]C)(O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]N[6a]O){1|C<4>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a,6a]C)(O){4|C<3>}	119.0807	0.084	3	119.0807	0.007	3	122.8487	6.911	10	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[6a]-3:O-1:	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a,6a])(C[6a]N[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]2)(O)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a,6a])(C[6a]N[6a]O){4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]2)(O){1|N<2>,1|N<3>,4|C<3>}	124.3906	0.517	5	124.4825	0.265	6	122.8487	6.911	10	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[6a]-3:O-1:	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a,6a])(C[6a]N[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]2)(O)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a,6a])(C[6a]N[6a]O){4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]2)(O){1|N<2>,1|O<2>,4|C<3>}	124.9420	0.000	1	124.4825	0.265	6	122.8487	6.911	10	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[6a]-3:O-1:	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a,6a])(C[6a]N[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]C)(O)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a,6a])(C[6a]N[6a]O){1|C<4>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]C)(O){1|N<2>,1|N<3>,2|C<3>}	124.3500	0.000	1	124.3500	0.000	1	122.8487	6.911	10	125.8151	3.849	450	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]O)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[5a,6a]O)(OC)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]O){1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2{2|O<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[5a,6a]O)(OC){1|S<2>,3|C<3>}	136.5047	0.635	6	136.5047	0.403	6	135.2523	2.076	12	133.3108	17.789	15	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]O)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a,6a]O)(OC)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]O){1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2{2|O<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a,6a]O)(OC){1|N<2>,3|C<3>}	133.6210	0.000	1	134.3965	1.203	2	135.2523	2.076	12	133.3108	17.789	15	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]O)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a,6a]O)(OC)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]O){1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2{2|O<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a,6a]O)(OC){4|C<3>}	135.1720	0.000	1	134.3965	1.203	2	135.2523	2.076	12	133.3108	17.789	15	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]O)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]O)(OC)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]O){1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2{2|O<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]O)(OC){1|Sn<4>,3|C<3>}	133.8017	0.331	4	133.8017	0.109	4	135.2523	2.076	12	133.3108	17.789	15	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-2:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(CN)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<2>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(CN){1|H<1>,3|C<3>}	125.6880	0.000	1	125.6880	0.000	1	125.6880	0.000	1	133.3108	17.789	15	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(OH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]O){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|O<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(OH){1|H<1>,3|C<3>}	125.4730	0.028	2	125.4730	0.001	2	125.4730	0.001	2	133.3108	17.789	15	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-3:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]C)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]C){1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|S<2>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(CCO){1|H<1>,3|C<3>}	126.4180	0.000	1	126.4180	0.000	1	126.4180	0.000	1	125.6873	1.678	4	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]2)(CC[5]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]C){5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]2)(CC[5]H){6|C<3>}	123.8680	0.000	1	123.8680	0.000	1	123.8680	0.000	1	125.6873	1.678	4	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,5|C<3>}	126.2315	0.773	2	126.2315	0.597	2	126.2315	0.597	2	125.6873	1.678	4	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:Si-4:	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]Si)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(SiC3)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]Si){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2{2|Si<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(SiC3){1|H<1>,3|C<3>}	128.6505	0.011	2	128.6505	0.000	2	128.6505	0.000	2	124.2510	11.411	23	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]C){1|C<4>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]C)(CCHH){1|S<2>,3|C<3>}	124.3155	0.029	2	119.7698	12.513	6	122.9709	11.928	15	124.2510	11.411	23	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]C){1|C<4>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]C)(CCHH){1|S<2>,3|C<3>}	117.4970	0.437	4	119.7698	12.513	6	122.9709	11.928	15	124.2510	11.411	23	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(CCHH){1|H<1>,3|C<3>}	125.5250	0.061	2	125.5250	0.004	2	122.9709	11.928	15	124.2510	11.411	23	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(CH3){1|H<1>,3|C<3>}	124.8144	0.496	5	124.8144	0.246	5	122.9709	11.928	15	124.2510	11.411	23	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(CHHP)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(CHHP){1|H<1>,3|C<3>}	125.4115	0.103	2	125.4115	0.011	2	122.9709	11.928	15	124.2510	11.411	23	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:P-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]P)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(PC[6a]2O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(PC[6a]2O){1|H<1>,3|C<3>}	125.6930	0.000	1	126.2063	0.312	3	126.3630	0.306	4	124.2510	11.411	23	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:P-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]P)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(PC[6a]2O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(PC[6a]2O){1|H<1>,3|C<3>}	126.4630	0.478	2	126.2063	0.312	3	126.3630	0.306	4	124.2510	11.411	23	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:P-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]P)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(PC[6a]RuC)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(PC[6a]RuC){1|H<1>,3|C<3>}	126.8330	0.000	1	126.8330	0.000	1	126.3630	0.306	4	124.2510	11.411	23	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:Si-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]Si)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(SiC3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]Si){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|Si<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(SiC3){1|H<1>,3|C<3>}	125.2285	0.276	2	125.2285	0.076	2	125.2285	0.076	2	124.2510	11.411	23	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:2:3:	3:3:	3:4:3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:P-4:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]P)	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(PC[6a]C[5]B)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(PC[6a]C[5]B)(C[6a]C[6a]H){1|H<1>,3|C<3>}	126.6140	0.000	1	126.6140	0.000	1	126.6140	0.000	1	126.6140	0.000	1	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:1:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5,6a]-3:H-1:	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[3x6a])(C[6a]C[5,6a]H)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[5,6a]C[5,6a,6a]S[5])(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[3x6a])(C[6a]C[5,6a]H)(S[5a]S[5a]){1|S<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[5,6a]C[5,6a,6a]S[5])(H){2|S<2>,3|C<3>}	124.9165	0.013	2	124.9165	0.000	2	124.9165	0.000	2	124.2455	5.818	21	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:1:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[3x6a])(C[6a]C[6a]H)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[3x6a])(C[6a]C[6a]H)(S[5a]S[5a]){1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a,6a]H)(H){1|S<2>,3|C<3>}	124.5115	0.364	4	124.5115	0.133	4	124.1064	0.746	7	124.2455	5.818	21	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:1:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(S[5a]S[5a]){1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>}	123.5175	1.592	2	123.5663	1.274	3	124.1064	0.746	7	124.2455	5.818	21	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:1:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(S[5a]S[5a]){1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(H){1|N<3>,1|S<2>,2|C<3>}	123.6640	0.000	1	123.5663	1.274	3	124.1064	0.746	7	124.2455	5.818	21	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:As[5a]-2:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]As[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(As[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]As[5a]){1|C<3>,1|C<4>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(As[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|As<2>,1|C<3>,1|H<1>,1|N<3>}	122.6740	0.000	1	122.6740	0.000	1	122.6740	0.000	1	124.2455	5.818	21	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]H)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]S[5])(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]H)(S[5a]N[5a]){1|C<3>,1|H<1>,1|S<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]S[5])(H){1|C<3>,2|N<2>,2|S<2>}	125.5090	0.354	2	125.5090	0.125	2	125.5090	0.125	2	124.2455	5.818	21	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]O)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])2(O)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]O)(S[5a]N[5a]){1|C<3>,1|O<1>,1|S<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]){1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])2(O){1|C<3>,2|N<2>,2|S<2>}	122.8955	0.416	2	122.8955	0.173	2	122.8955	0.173	2	124.2455	5.818	21	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]N[5a]){1|C<3>,1|N<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.4120	1.452	2	128.4120	2.109	2	128.4120	2.109	2	124.2455	5.818	21	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:O-1:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]O)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(O)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]O)(S[5a]N[5a]){1|C<3>,1|H<1>,1|O<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]){1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	126.5890	0.000	1	126.5890	0.000	1	126.5890	0.000	1	124.2455	5.818	21	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5,6a]-3:Cl-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]Cl)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]N[5])(Cl)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]Cl)(S[5a]S[5a]){1|Cl<1>,1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Cl<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]N[5])(Cl){1|C<3>,1|N<2>,3|S<2>}	126.3290	0.000	1	126.3290	0.000	1	126.3290	0.000	1	124.2455	5.818	21	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]O)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])2(O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]O)(S[5a]S[5a]){1|C<3>,1|O<1>,1|S<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])2(O){1|C<3>,2|N<2>,2|S<2>}	119.1130	0.796	2	119.1130	0.634	2	119.1130	0.634	2	124.2455	5.818	21	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,6a]N[5a])(C[6a]C[6a]H)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5,6a]C)(H)	C[5a,6a](C[5a,6a]C[5,6a]N[5a])(C[6a]C[6a]H)(S[5a]S[5a]){1|C<3>,1|C<4>,1|S<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5,6a]C)(H){1|C<3>,1|S<2>,2|N<2>}	123.1260	0.000	1	123.1260	0.000	1	123.1260	0.000	1	124.2455	5.818	21	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]O)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(OH)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]O)(S[5a]N[5a]){1|C<3>,1|H<1>,1|O<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]){1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(OH){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	125.9730	0.000	1	125.9730	0.000	1	125.9730	0.000	1	124.6593	1.569	3	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]O)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]O)(OC)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]O)(S[5a]S[5a]){1|O<1>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]O)(OC){1|N<2>,1|S<2>,2|C<3>}	124.5270	0.000	1	124.5270	0.000	1	124.0025	0.550	2	124.6593	1.569	3	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]O)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]O)(OH)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]O)(S[5a]S[5a]){1|O<1>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]O)(OH){1|N<2>,1|S<2>,2|C<3>}	123.4780	0.000	1	123.4780	0.000	1	124.0025	0.550	2	124.6593	1.569	3	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N-3:	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]N)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(NOO)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]N)(S[5a]S[5a]){1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|N<3>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(NOO){1|H<1>,1|S<2>,2|C<3>}	125.7580	0.000	1	125.0295	1.061	2	125.0295	1.061	2	129.9230	7.971	14	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N-3:	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]N)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(NOO)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]N)(S[5a]S[5a]){1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|N<3>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(NOO){1|N<3>,1|S<2>,2|C<3>}	124.3010	0.000	1	125.0295	1.061	2	125.0295	1.061	2	129.9230	7.971	14	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:C-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(CNN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(S[5a]N[5a]){1|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(CNN){1|C<3>,1|H<1>,2|N<2>}	131.1990	0.000	1	131.1990	0.000	1	131.3235	0.153	11	129.9230	7.971	14	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:C-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(CNO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(S[5a]N[5a]){1|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(CNO){1|C<3>,1|H<1>,2|N<2>}	131.4471	0.373	8	131.4471	0.139	8	131.3235	0.153	11	129.9230	7.971	14	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:C-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(S[5a]N[5a]){1|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,2|N<2>}	130.8910	0.202	2	130.8910	0.041	2	131.3235	0.153	11	129.9230	7.971	14	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5,6a]-3:N-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]N)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]S[5])(NOO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]N)(S[5a]S[5a]){1|C<3>,1|O<1>,1|S<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]S[5])(NOO){1|C<3>,2|N<2>,2|S<2>}	124.3050	0.000	1	124.3050	0.000	1	124.3050	0.000	1	129.9230	7.971	14	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:4:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]C)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(CC3)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]C)(S[5a]S[5a]){1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|C<4>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(CC3){1|N<3>,1|S<2>,2|C<3>}	123.9130	0.000	1	123.9130	0.000	1	123.9130	0.000	1	123.9130	0.000	1	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:2:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:Cl-1:	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]Cl)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I)	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a])(Cl)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]Cl)(S[5a]C[5a]){1|C<3>,1|H<1>,1|I<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I){1|Cl<1>,1|H<1>,2|N<2>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a])(Cl){1|N<2>,3|C<3>}	130.8860	0.000	1	130.8860	0.000	1	130.8860	0.000	1	127.5937	14.717	3	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:2:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(S[5a]C[5a]){1|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a])(H){1|H<1>,3|C<3>}	128.5140	0.000	1	128.5140	0.000	1	128.5140	0.000	1	127.5937	14.717	3	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:2:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:O[6a]-2:O-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]O[6a]O)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(O[6a]C[6a,6a])(O)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]O[6a]O)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(O[6a]C[6a,6a])(O){4|C<3>}	123.3810	0.000	1	123.3810	0.000	1	123.3810	0.000	1	127.5937	14.717	3	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:2:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:N-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]N)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a])(NC[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]N)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a])(NC[6a]2){4|C<3>}	128.2540	0.000	1	128.2540	0.000	1	128.8763	0.292	3	128.8763	0.292	3	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:2:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:N-3:	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a])(NCH)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(S[5a]C[5a]){1|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|N<2>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a])(NCH){1|H<1>,1|N<2>,2|C<3>}	129.1875	0.053	2	129.1875	0.003	2	128.8763	0.292	3	128.8763	0.292	3	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:2:4:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:C-4:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]C)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]N[6a])(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]C)(S[5a]C[5a]){1|C<4>,1|N<3>,1|O<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<3>,1|C<4>,1|N<2>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]N[6a])(CH3){1|H<1>,1|N<2>,2|C<3>}	127.9230	0.000	1	128.3905	0.437	2	128.3905	0.437	2	128.3905	0.437	2	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:2:4:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:C-4:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]C)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]N[6a])(CH3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]C)(S[5a]C[5a]){1|C<4>,1|N<3>,1|O<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<3>,1|C<4>,1|N<2>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]N[6a])(CH3){1|N<2>,3|C<3>}	128.8580	0.000	1	128.3905	0.437	2	128.3905	0.437	2	128.3905	0.437	2	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[3x6a])(C[6a]C[6a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a,6a]C[3x6a]C[6a])(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[3x6a])(C[6a]C[6a,6a]H)(S[5a]C[5a]){1|N<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a,6a]C[3x6a]C[6a])(H){1|H<1>,5|C<3>}	127.7420	0.000	1	127.7420	0.000	1	127.7420	0.000	1	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[5a,6a]H)(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[5a,6a]H)(H){4|C<3>}	132.5200	0.603	4	132.5200	0.364	4	130.1287	4.873	12	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	129.7417	0.836	3	129.7417	0.699	3	130.1287	4.873	12	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	128.4480	1.849	5	128.4480	3.418	5	130.1287	4.873	12	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5,5a]){1|Si<4>,1|H<1>,3|C<3>}	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|Si<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]S[5a])(H){1|Si<4>,1|S<2>,4|C<3>}	125.8460	0.000	1	125.8460	0.000	1	125.8460	0.000	1	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]S[5a])(H){2|S<2>,4|C<3>}	125.6330	0.000	1	125.6330	0.000	1	125.2866	0.278	13	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(H){1|H<1>,1|S<2>,4|C<3>}	124.9890	0.000	1	124.9890	0.000	1	125.2866	0.278	13	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])2(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,5a]){1|H<1>,2|C<3>,2|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])2(H){5|C<3>}	124.9003	0.429	6	124.9003	0.184	6	125.2866	0.278	13	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]S[5a])(H){2|S<2>,4|C<3>}	125.7404	0.267	5	125.7404	0.072	5	125.2866	0.278	13	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|H<1>,5|C<3>}	125.8796	0.440	16	125.8796	0.194	16	125.8796	0.194	16	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:As[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]As[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(As[5a]S[5a]Cl)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]As[5a]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(As[5a]S[5a]Cl){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){1|As<3>,1|C<3>,1|H<1>,1|S<2>}	119.2793	0.095	3	119.2793	0.009	3	119.3895	0.076	6	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:As[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]As[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(As[5a]S[5a]Cl)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]As[5a]){1|Cl<1>,1|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(As[5a]S[5a]Cl){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|As<3>,1|C<3>,1|C<4>,1|S<2>}	119.4997	0.381	3	119.4997	0.145	3	119.3895	0.076	6	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(S[5a]B[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br)	C[6a](C[5a,6a]C[5a,6a]S[5a])2(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(S[5a]B[5a]){1|Br<1>,1|C<3>,1|H<1>,1|S<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])2(H){1|C<3>,2|B<3>,2|S<2>}	121.8285	0.159	2	121.8285	0.025	2	121.8285	0.025	2	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,6a]S[5a])(C[6a]C[6a]H)(S[5a]B[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5,6a]H)(H)	C[5a,6a](C[5a,6a]C[5,6a]S[5a])(C[6a]C[6a]H)(S[5a]B[5a]){1|Br<1>,1|C<3>,1|H<1>,1|S<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5,6a]H)(H){1|B<3>,1|C<3>,1|S<2>,1|S<3>}	121.8570	0.000	1	121.8570	0.000	1	122.6728	0.375	5	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]B[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]S[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]B[5a]){1|B<3>,1|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]S[5a]){1|H<1>,2|C<3>,2|S<2>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|S<2>}	123.0937	0.226	3	123.0937	0.051	3	122.6728	0.375	5	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]B[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]B[5a]){1|Br<1>,1|C<3>,1|H<1>,1|S<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|S<2>}	122.2260	0.000	1	122.2260	0.000	1	122.6728	0.375	5	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5,5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5])	C[6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5,5a]){1|H<1>,2|C<3>,2|S<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5]){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]S[5a])(H){2|S<2>,4|C<3>}	125.5620	0.000	1	125.5620	0.000	1	125.5620	0.000	1	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6]){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|C<4>,1|S<2>,2|C<3>,3|H<1>}	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[5a,6a]C[5a,6a]S[5a])(H){2|S<2>,4|C<3>}	126.8350	0.000	1	126.8350	0.000	1	126.5252	0.089	4	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6]){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6]){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[5a,6a]C[5a,6a]S[5a])(H){1|C<4>,1|S<2>,4|C<3>}	126.1480	0.000	1	126.4220	0.069	3	126.5252	0.089	4	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6]){1|H<1>,2|C<3>,2|S<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6]){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[5a,6a]C[5a,6a]S[5a])(H){2|S<2>,4|C<3>}	126.5590	0.161	2	126.4220	0.069	3	126.5252	0.089	4	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:F-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]F)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(F)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]F)(S[5a]C[5a,6a]){1|F<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|F<1>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(F){1|S<2>,5|C<3>}	126.6660	0.000	1	124.4770	3.607	3	124.4770	3.607	3	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:F-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]F)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(F)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]F)(S[5a]C[5a,6a]){1|F<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|F<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(F){1|S<2>,5|C<3>}	123.3825	0.162	2	124.4770	3.607	3	124.4770	3.607	3	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(H){1|S<2>,5|C<3>}	123.4253	0.317	3	123.4253	0.101	3	124.5329	1.128	8	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6a]){1|H<1>,1|N<3>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(H){1|S<4>,5|C<3>}	124.7130	0.000	1	124.7130	0.000	1	124.5329	1.128	8	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(H){1|N<3>,5|C<3>}	124.7540	0.421	2	125.3185	0.504	4	124.5329	1.128	8	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(H){1|S<2>,5|C<3>}	125.8830	0.242	2	125.3185	0.504	4	124.5329	1.128	8	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|C<2>,5|C<3>}	126.0083	0.254	3	125.6702	0.128	8	125.6702	0.128	8	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|C<4>,5|C<3>}	125.4590	0.000	1	125.6702	0.128	8	125.6702	0.128	8	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|H<1>,5|C<3>}	125.5417	0.276	3	125.6702	0.128	8	125.6702	0.128	8	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H){6|C<3>}	125.2530	0.000	1	125.6702	0.128	8	125.6702	0.128	8	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5,6a]-3:O-1:	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[6a]N[5,6a]O)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[5,6a]C[5,6a]C[5])(O)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[6a]N[5,6a]O)(S[5a]C[5a,6a]){1|C<4>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[5,6a]C[5,6a]C[5])(O){1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	124.1600	0.000	1	124.1600	0.000	1	124.1600	0.000	1	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]2)(H){1|C<4>,5|C<3>}	127.4085	0.320	2	127.4085	0.103	2	127.3790	1.158	5	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(S[5a]C[5a]){1|Cl<1>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]C[5])(H){1|N<3>,5|C<3>}	125.6270	0.000	1	125.6270	0.000	1	127.3790	1.158	5	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]O[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]O[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>}	128.2255	0.155	2	128.2255	0.024	2	127.3790	1.158	5	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(H){1|S<4>,5|C<3>}	125.3880	0.000	1	125.3880	0.000	1	126.3641	1.856	28	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]S[5a])(H){2|S<2>,4|C<3>}	126.9210	0.000	1	126.9210	0.000	1	126.3641	1.856	28	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(H){1|H<1>,1|S<2>,4|C<3>}	126.5990	0.000	1	126.5990	0.000	1	126.3641	1.856	28	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(H){1|S<4>,5|C<3>}	125.6855	0.008	2	125.6855	0.000	2	126.3641	1.856	28	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])2(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])2(H){5|C<3>}	126.3140	0.173	4	125.3342	2.607	6	126.3641	1.856	28	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])2(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])2(H){5|C<3>}	123.3745	1.194	2	125.3342	2.607	6	126.3641	1.856	28	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(H){2|S<2>,4|C<3>}	126.7490	0.000	1	126.3643	0.083	6	126.3641	1.856	28	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|Se<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|Se<2>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(H){1|Se<2>,1|S<2>,4|C<3>}	126.2790	0.000	1	126.3643	0.083	6	126.3641	1.856	28	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(H){1|H<1>,1|S<2>,4|C<3>}	126.2895	0.281	4	126.3643	0.083	6	126.3641	1.856	28	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])2(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|C<3>,1|S<2>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])2(H){5|C<3>}	126.4360	0.526	2	126.4360	0.277	2	126.3641	1.856	28	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(H){1|H<1>,1|S<2>,4|C<3>}	125.1920	0.907	3	125.1920	0.824	3	126.3641	1.856	28	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(H){1|N<2>,1|S<2>,3|C<3>}	127.2120	0.000	1	127.2120	0.000	1	126.3641	1.856	28	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(H){1|N<2>,1|S<2>,3|C<3>}	128.3810	0.000	1	128.3810	0.000	1	126.3641	1.856	28	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(H){1|N<2>,1|S<2>,3|C<3>}	128.3035	0.057	2	128.2700	0.005	3	126.3641	1.856	28	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(H){1|N<2>,1|S<2>,3|C<3>}	128.2030	0.000	1	128.2700	0.005	3	126.3641	1.856	28	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(H){1|N<2>,1|S<2>,3|C<3>}	128.8740	0.000	1	128.8740	0.000	1	126.3641	1.856	28	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:Cl-1:	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[6a]C[6,6a]Cl)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6,6a]C[5,6,6a]C[6])(Cl)	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[6a]C[6,6a]Cl)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6,6a]C[5,6,6a]C[6])(Cl){1|C<4>,6|C<3>}	126.2070	0.000	1	126.2070	0.000	1	126.2070	0.000	1	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6,6a]C[6,6a]N[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6,6a]C[6,6a]N[6])(H){3|C<3>,3|N<2>}	128.0660	0.000	2	128.0660	0.000	2	128.0627	0.000	3	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6,6a]C[6,6a]O[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6,6a]C[6,6a]O[6])(H){1|C<4>,1|N<3>,3|C<3>}	128.0560	0.000	1	128.0560	0.000	1	128.0627	0.000	3	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:Br-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]Br)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(Br)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]Br)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|Br<1>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(Br){1|H<1>,5|C<3>}	127.8125	0.156	2	127.8125	0.024	2	127.8125	0.024	2	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|H<1>,5|C<3>}	127.3660	0.000	1	127.3590	0.021	3	127.4111	0.118	7	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|C<2>,5|C<3>}	127.3555	0.207	2	127.3590	0.021	3	127.4111	0.118	7	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|H<1>,5|C<3>}	126.9650	0.000	1	127.3433	0.258	3	127.4111	0.118	7	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|H<1>,5|C<3>}	127.5325	0.548	2	127.3433	0.258	3	127.4111	0.118	7	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a]){1|Si<4>,1|H<1>,1|I<1>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si){1|H<1>,1|I<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|H<1>,5|C<3>}	127.7710	0.000	1	127.7710	0.000	1	127.4111	0.118	7	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:Br-1:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]Br)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]O)(Br)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]Br)(S[5a]C[5a]){1|Br<1>,1|O<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br){1|Br<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]O)(Br){1|N<2>,3|C<3>}	127.7700	0.000	1	127.7700	0.000	1	127.7700	0.000	1	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H){1|S<2>,3|C<3>}	126.2630	0.000	1	126.2630	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H){1|S<2>,3|C<3>}	123.7733	1.126	3	123.7733	1.268	3	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	125.4275	0.059	2	125.2663	0.590	7	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H){1|S<2>,3|C<3>}	125.2018	0.931	5	125.2663	0.590	7	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|P<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]H)(H){1|S<2>,3|C<3>}	126.4820	0.283	2	126.4820	0.080	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]B[5a]C[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|B<4>,1|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]B[5a]C[5a]){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.4365	0.603	4	127.4365	0.363	4	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|H<1>,1|N<2>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.1885	1.812	4	126.3640	2.349	21	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.6100	0.000	1	126.3640	2.349	21	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Sn<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|Sn<4>,1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.5285	0.442	2	126.3640	2.349	21	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.8050	0.000	1	126.3640	2.349	21	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.2960	0.000	1	126.3640	2.349	21	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|N<3>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.5310	0.000	1	126.3640	2.349	21	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	123.8530	0.000	1	126.3640	2.349	21	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|H<1>,1|N<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.5560	0.765	3	126.3640	2.349	21	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.8478	0.248	5	126.3640	2.349	21	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.4150	0.307	2	126.3640	2.349	21	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|Cl<1>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>}	126.7415	0.820	2	126.7415	0.672	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<2>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.0403	0.305	3	126.8616	0.885	109	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|Br<1>,3|C<3>}	128.0840	0.000	1	126.8616	0.885	109	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.8300	0.000	1	126.8616	0.885	109	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|P<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.7180	0.490	11	126.8616	0.885	109	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.0430	0.000	1	126.8616	0.885	109	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.9921	0.415	16	126.8616	0.885	109	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,2|C<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<2>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.5130	0.000	1	126.8616	0.885	109	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.1370	0.000	1	126.8616	0.885	109	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.5333	1.049	30	126.8616	0.885	109	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|Cl<1>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.9687	1.427	3	126.8616	0.885	109	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|F<1>,3|C<3>}	127.8020	0.000	1	126.8616	0.885	109	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.6770	0.234	7	126.8616	0.885	109	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|P<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|P<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.0140	0.447	4	126.8616	0.885	109	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Pt<6>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|Pt<6>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.7520	0.178	2	126.8616	0.885	109	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.7710	0.419	16	126.8616	0.885	109	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>}	127.4730	0.000	1	126.8616	0.885	109	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	126.8706	0.502	7	126.8616	0.885	109	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.5007	1.037	3	126.8616	0.885	109	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N)(H){1|H<1>,3|C<3>}	126.4950	0.482	4	126.4950	0.233	4	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|O<1>,2|C<3>,2|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N[6a])(H){1|N<3>,5|C<3>}	126.8040	0.000	1	126.8040	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>}	125.1290	0.000	1	125.1290	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|O<1>,2|C<3>,2|O<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O[6a])(H){5|C<3>}	126.0630	0.000	1	126.0630	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|B<4>,1|C<3>,1|C<4>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3]){1|B<4>,2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.0280	0.000	1	126.6505	0.775	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3]){2|C<3>,2|C<4>,3|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.2730	0.000	1	126.6505	0.775	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.7270	0.000	1	125.5945	2.262	6	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.0195	0.795	2	125.5945	2.262	6	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){2|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.4350	0.000	1	125.5945	2.262	6	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.1830	0.058	2	125.5945	2.262	6	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.8860	0.000	1	126.0928	0.410	24	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Ir<6>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|Ir<6>,1|H<1>,1|N<3>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.0890	0.708	13	126.0928	0.410	24	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Ir<7>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|Ir<7>,1|H<1>,1|N<3>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.1093	0.636	3	126.0928	0.410	24	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Pd<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|Pd<4>,1|H<1>,1|N<3>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.6540	0.540	2	126.0928	0.410	24	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Pt<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|Pt<4>,1|H<1>,1|N<3>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.9670	0.000	1	126.0928	0.410	24	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.7390	0.000	1	126.0928	0.410	24	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.2270	0.000	1	126.0928	0.410	24	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|N<2>,1|S<3>,2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.4070	0.000	1	126.0928	0.410	24	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.2070	0.000	1	126.0928	0.410	24	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>}	126.9220	0.000	1	126.9220	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|F<1>,1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(H){1|H<1>,3|C<3>}	127.2380	0.113	2	127.2380	0.013	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|Cl<1>,3|C<3>}	127.2750	0.000	2	126.8558	0.193	8	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.2580	0.000	1	126.8558	0.193	8	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.2220	0.000	1	126.8558	0.193	8	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.6705	0.339	2	126.8558	0.193	8	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.7375	0.476	2	126.8558	0.193	8	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>}	126.6640	0.000	1	126.6640	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|I<1>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){1|O<2>,3|C<3>}	126.4330	0.000	1	126.4330	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.0605	0.241	2	126.7478	0.497	30	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|Cl<1>,3|C<3>}	127.5540	0.000	1	126.7478	0.497	30	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.0368	0.815	12	126.7478	0.497	30	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.6690	0.000	1	126.7478	0.497	30	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|S<2>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.4560	0.000	1	126.7478	0.497	30	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.5532	0.567	13	126.7478	0.497	30	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>}	125.0730	0.000	1	125.0730	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>,1|N<3>,1|O<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|C<2>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>}	126.5050	0.000	1	124.7358	2.669	5	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,1|N<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|C<2>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.2050	0.000	1	124.7358	2.669	5	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	123.2830	1.028	2	124.7358	2.669	5	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.4030	0.000	1	124.7358	2.669	5	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>,1|N<3>,1|O<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|C<2>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|O<2>,3|C<3>}	126.1550	0.000	1	126.1550	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,2|C<3>,2|O<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>}	125.1550	0.000	1	125.1550	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|P<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.6300	0.000	1	126.6300	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|P<3>,1|P<4>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P[5]){1|H<1>,1|O<1>,1|P<3>,2|C<3>,2|C<4>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.8180	0.000	1	125.8180	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Pd)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Pd<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Pd){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	127.1132	0.491	5	127.1132	0.241	5	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Pt)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Pt<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Pt){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.9640	0.000	1	125.9640	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,2|H<1>,2|S<4>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S){1|H<1>,1|S<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.6410	0.000	1	125.6410	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	125.7150	0.120	2	125.7150	0.014	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	126.3360	0.000	1	126.3360	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	125.9220	0.000	1	125.9770	0.006	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	126.0320	0.000	1	125.9770	0.006	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(H){1|N<2>,3|C<3>}	127.0990	0.157	2	127.0990	0.025	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.9330	0.000	1	129.1268	0.171	22	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.3305	0.039	2	129.1268	0.171	22	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.7258	0.406	4	129.1268	0.171	22	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.3992	0.354	5	129.1268	0.171	22	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.1297	0.404	10	129.1268	0.171	22	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,2|C<3>}	128.4540	0.000	1	128.2815	0.060	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,2|C<3>,2|N<2>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,2|C<3>}	128.1090	0.000	1	128.2815	0.060	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>}	128.6360	0.000	1	128.6360	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Cl)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|H<1>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Cl)(H){1|H<1>,1|N<2>,2|C<3>}	128.2110	0.000	1	128.2110	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|F<1>,1|H<1>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,2|C<3>}	128.3285	0.812	2	128.3285	0.660	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.8650	0.000	1	129.1584	0.285	139	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.9945	0.312	2	129.1584	0.285	139	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|N<2>,2|C<3>}	129.7230	0.000	1	129.1584	0.285	139	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.2045	0.581	8	129.1584	0.285	139	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|N<2>,2|C<3>}	129.4655	0.216	4	129.1584	0.285	139	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.1459	0.542	123	129.1584	0.285	139	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N)(H){1|N<2>,1|S<2>,2|C<3>}	129.0230	0.000	1	129.0230	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,2|C<3>}	128.4520	0.253	3	128.4520	0.064	3	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|S<4>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	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>}	129.8920	0.000	1	129.8920	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|F<1>,1|H<1>,1|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,2|C<3>}	128.1415	0.117	2	128.1415	0.014	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.1370	0.000	1	128.1370	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Br)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Br)(H){1|H<1>,1|N<2>,2|C<3>}	128.6860	0.099	2	128.6860	0.010	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.5520	0.000	1	129.1353	0.360	71	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.2944	0.402	41	129.1353	0.360	71	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.8960	0.753	29	129.1353	0.360	71	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]I)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|I<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]I)(H){1|H<1>,1|N<2>,2|C<3>}	129.0720	0.000	1	129.0720	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Br)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Br)(H){1|H<1>,1|N<2>,2|C<3>}	128.4700	0.000	1	128.4700	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|C<4>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.0480	0.000	1	129.0154	3.374	7	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.5700	3.131	2	129.0154	3.374	7	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	130.0185	2.648	2	129.0154	3.374	7	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,2|C<3>,2|N<2>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.4415	0.598	2	129.0154	3.374	7	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,2|C<3>}	127.7720	0.000	1	128.2474	0.128	8	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|C<4>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,2|C<3>}	128.2250	0.000	1	128.2474	0.128	8	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,2|C<3>}	128.3303	0.354	6	128.2474	0.128	8	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|C<2>,1|H<1>,2|C<3>,2|C<4>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.7960	0.000	1	129.3043	0.328	3	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.5585	0.518	2	129.3043	0.328	3	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>}	128.9360	0.000	1	128.9360	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.1990	0.000	1	128.9115	0.165	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.6240	0.000	1	128.9115	0.165	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N)(H){1|H<1>,1|N<2>,2|C<3>}	128.7950	0.000	1	128.7950	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N[6a])(H){1|H<1>,1|N<2>,4|C<3>}	128.6705	0.347	2	128.6705	0.121	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Br)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Br)(H){1|H<1>,1|N<2>,2|C<3>}	130.0060	0.000	1	130.0060	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){1|C<4>,1|N<2>,2|C<3>}	129.3610	0.000	1	128.8467	0.137	12	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>}	128.8727	0.216	7	128.8467	0.137	12	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>}	128.6725	0.527	4	128.8467	0.137	12	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Cl)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Cl)(H){1|H<1>,1|N<2>,2|C<3>}	128.4980	0.834	2	128.2559	0.170	9	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Cl)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Cl)(H){1|H<1>,1|N<2>,2|C<3>}	128.1867	0.292	7	128.2559	0.170	9	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|F<1>,1|H<1>,1|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(H){1|Cl<1>,1|N<2>,2|C<3>}	128.3060	0.000	1	128.0457	0.319	6	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|F<1>,1|H<1>,1|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,2|C<3>}	127.9936	0.615	5	128.0457	0.319	6	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.6908	1.309	8	128.7488	0.433	103	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|I<1>,1|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|N<2>,1|N<3>,2|C<3>}	128.9805	0.804	2	128.7488	0.433	103	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.4877	0.571	16	128.7488	0.433	103	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,2|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	127.1260	0.000	1	128.7488	0.433	103	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.1610	0.567	19	128.7488	0.433	103	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.7395	0.485	51	128.7488	0.433	103	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|N<2>,1|O<2>,2|C<3>}	128.9390	0.231	3	128.7488	0.433	103	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.0397	0.358	3	128.7488	0.433	103	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,2|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N)(H){1|H<1>,1|N<2>,2|C<3>}	128.6267	0.274	3	128.6267	0.075	3	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,2|C<3>}	128.4168	0.820	4	128.1146	0.444	23	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,2|C<3>}	128.0510	0.638	19	128.1146	0.444	23	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|S<4>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	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>}	128.2500	0.000	1	128.6100	0.103	4	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|S<4>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	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>}	128.7300	0.262	3	128.6100	0.103	4	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Br)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Br)(H){1|H<1>,1|N<2>,2|C<3>}	127.5570	0.000	1	127.5570	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>}	128.9630	0.000	1	128.9630	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.5100	0.000	1	128.6333	0.045	4	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.4220	0.000	1	128.6333	0.045	4	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.8005	0.138	2	128.6333	0.045	4	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,2|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N)(H){1|H<1>,1|N<2>,2|C<3>}	128.1300	0.000	1	128.1300	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,2|C<3>}	128.6220	0.000	1	128.6220	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Br)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6]){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Br)(H){1|H<1>,1|N<2>,2|C<3>}	128.2560	0.450	2	128.2560	0.202	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6]){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.7415	1.066	2	128.6548	0.204	8	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6]){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.6258	0.233	6	128.6548	0.204	8	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|F<1>,1|H<1>,1|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,2|C<3>}	128.6750	0.000	1	128.6750	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.6122	0.230	4	128.6122	0.053	4	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,2|C<3>}	128.2127	0.438	6	128.2127	0.191	6	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	128.0950	0.581	6	128.3003	0.572	18	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|O<1>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	128.9375	0.146	2	128.3003	0.572	18	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|O<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.5282	0.341	5	128.3003	0.572	18	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	126.2540	0.000	1	128.3003	0.572	18	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Fe<4>,1|C<3>,1|O<1>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|Fe<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	128.8633	0.448	3	128.3003	0.572	18	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|O<1>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	127.4750	0.000	1	128.3003	0.572	18	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|P<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.4350	0.000	1	129.5324	0.866	10	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|P<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.9850	0.557	2	129.5324	0.866	10	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|P<4>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.7027	1.055	7	129.5324	0.866	10	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Br)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|S<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]Br)(H){1|H<1>,1|N<2>,2|C<3>}	128.6440	0.000	1	128.6440	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|S<1>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.7825	0.491	2	128.9611	0.282	51	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.9579	0.536	39	128.9611	0.282	51	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|S<4>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.8096	0.390	10	128.9611	0.282	51	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|O<1>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){2|C<3>,2|O<2>}	129.6680	0.616	3	129.6680	0.379	3	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<1>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|H<1>,2|C<3>,2|S<2>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|O<2>,1|S<2>,2|C<3>}	123.5335	0.115	2	123.3402	0.100	4	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|H<1>,2|C<3>,2|S<2>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|O<1>,1|S<2>,2|C<3>}	123.1470	0.372	2	123.3402	0.100	4	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>,1|O<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>}	123.2040	0.000	1	123.2040	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|O<1>,1|S<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(H){2|C<3>,2|S<2>}	123.0524	0.560	12	123.0524	0.314	12	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,2|N<2>}	130.4585	0.503	2	130.4585	0.253	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,2|N<2>}	130.8680	0.082	2	130.8680	0.007	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,2|N<2>}	131.0820	0.000	1	131.0820	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|N<3>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]C)(H){2|C<3>,2|N<2>}	129.6660	0.000	1	129.6660	0.000	1	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6]){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){2|C<3>,2|N<2>}	130.3900	0.144	2	130.3900	0.021	2	128.0534	2.400	827	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6,6a]-3:O-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6,6a]O)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6,6a]C[6,6a]C[6])(O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6,6a]O)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6,6a]C[6,6a]C[6])(O){6|C<3>}	123.5320	0.000	1	123.5320	0.000	1	123.5320	0.000	1	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a,6a]-3:O-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a,6a]O)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a,6a]C[6a,6a]C[6a])(O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a,6a]O)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a,6a]C[6a,6a]C[6a])(O){6|C<3>}	122.6520	0.000	1	122.6520	0.000	1	122.6520	0.000	1	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-3:O-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]C)(O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O)(S[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]C)(O){4|C<3>}	122.9740	0.078	2	122.9740	0.006	2	124.2741	3.302	9	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-3:O-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]C)(O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]C)(O){1|H<1>,3|C<3>}	123.3720	0.000	1	123.3720	0.000	1	124.2741	3.302	9	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-3:O-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]H)(O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]H)(O){1|C<4>,3|C<3>}	123.8152	0.465	4	123.8152	0.216	4	124.2741	3.302	9	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-3:O-1:	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]C)(O)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|N<2>,1|O<1>,2|N<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]C)(O){1|C<4>,1|N<2>,2|C<3>}	125.1430	0.000	1	125.1430	0.000	1	124.2741	3.302	9	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-3:O-1:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]H)(O)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,2|N<3>}	128.7430	0.000	1	128.7430	0.000	1	124.2741	3.302	9	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]N[5a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	127.0072	0.352	10	126.8251	0.176	14	126.8776	0.191	21	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]N[5a]){1|O<1>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	126.3700	0.080	4	126.8251	0.176	14	126.8776	0.191	21	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]N[5a]){1|O<1>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	127.3290	0.200	3	127.3290	0.040	3	126.8776	0.191	21	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]N[5a]){1|C<3>,1|O<1>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	127.1260	0.021	2	127.1260	0.000	2	126.8776	0.191	21	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]N[5a]){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]N){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	126.3195	0.235	2	126.3195	0.055	2	126.8776	0.191	21	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a]B[5x3,5x5,20x6]C[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|B<6>,2|C<3>,2|H<1>}	S[5a](C[5a]B[5x3,5x5,20x6]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|C<6>,2|C<3>,2|H<1>,4|B<6>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(H){1|H<1>,1|S<2>,4|C<3>}	127.0803	0.387	4	127.0803	0.149	4	127.0803	0.149	4	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a]B[5x3,5x5,20x6]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|B<6>,1|C<3>,2|H<1>}	S[5a](C[5a]B[5x3,5x5,20x6]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,2|C<3>,5|B<6>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.4705	0.168	2	129.4705	0.028	2	129.3180	0.084	3	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a]C[5x3,5x5,20x6]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<6>,2|H<1>}	S[5a](C[5a]C[5x3,5x5,20x6]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|C<6>,1|H<1>,2|C<3>,4|B<6>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.0130	0.000	1	129.0130	0.000	1	129.3180	0.084	3	127.7147	3.479	994	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]O)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(OC)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]O)(S[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N){1|O<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(OC){1|H<1>,3|C<3>}	128.7997	0.362	3	128.7997	0.131	3	128.7997	0.131	3	125.7475	4.668	14	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C-2:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]S[5a])(CC)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a,5a]){1|C<2>,1|S<2>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|C<2>,1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]S[5a])(CC){2|S<2>,4|C<3>}	124.4710	0.000	1	124.4710	0.000	1	124.4710	0.000	1	125.7475	4.668	14	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]O)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]S[5a])(OC)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]O)(S[5a]C[5a,5a]){1|O<2>,1|S<2>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|O<2>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]S[5a])(OC){2|S<2>,4|C<3>}	125.6170	0.086	2	125.6170	0.007	2	125.6170	0.007	2	125.7475	4.668	14	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:C-2:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]C)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]C[5])(CC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]C)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<2>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]C[5])(CC){1|H<1>,6|C<3>}	125.2480	0.000	1	125.2480	0.000	1	125.2480	0.000	1	125.7475	4.668	14	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]O)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(OC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]O)(S[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(OC){1|H<1>,1|S<2>,4|C<3>}	124.2800	0.000	1	124.2800	0.000	1	125.2105	1.732	2	125.7475	4.668	14	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]O)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(OC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]O)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(OC){1|H<1>,1|S<2>,4|C<3>}	126.1410	0.000	1	126.1410	0.000	1	125.2105	1.732	2	125.7475	4.668	14	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-2:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]2)(CN)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(S[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<2>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]2)(CN){1|H<1>,5|C<3>}	128.0420	0.000	1	128.0420	0.000	1	124.2505	6.426	4	125.7475	4.668	14	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-2:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(CN)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<2>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(CN){4|C<3>}	123.0195	0.323	2	123.0195	0.104	2	124.2505	6.426	4	125.7475	4.668	14	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-2:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]C)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(CN)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]C)(S[5a]C[5a]){1|C<3>,1|O<1>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O){1|C<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(CN){1|H<1>,1|S<2>,2|C<3>}	122.9210	0.000	1	122.9210	0.000	1	124.2505	6.426	4	125.7475	4.668	14	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S-2:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]S)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(SC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]S)(S[5a]C[5a]){1|C<3>,1|H<1>,3|S<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S){2|C<3>,2|S<2>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(SC){1|H<1>,3|C<3>}	125.6900	0.000	1	125.6900	0.000	1	125.6900	0.000	1	125.7475	4.668	14	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:S-3:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]S)(S[5a]B[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(SBC)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]S)(S[5a]B[5a]){1|Br<1>,1|C<3>,1|H<1>,1|S<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br){1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(SBC){1|B<3>,1|C<3>,1|H<1>,1|S<2>}	123.1265	0.482	2	123.3510	0.267	3	123.3510	0.267	3	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:S-3:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]S)(S[5a]B[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(SBC)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]S)(S[5a]B[5a]){1|Br<1>,1|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br){1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(SBC){1|B<3>,1|C<3>,1|H<1>,1|S<2>}	123.8000	0.000	1	123.3510	0.267	3	123.3510	0.267	3	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]2)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5,6a]C[6a])(S[5a]C[5a,6a]){7|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]2)(C[6a]C[6a]2){2|H<1>,8|C<3>}	122.9420	0.000	1	122.9420	0.000	1	122.9420	0.000	1	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]C[6a])(S[5a]C[5a,6a]){1|S<2>,2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	127.0590	0.000	1	127.0590	0.000	1	127.0590	0.000	1	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6]C[5a,6]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(S[5a]C[5a,6a]){2|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{6|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6]C[5a,6]2)(C[6a]C[6a]H){1|H<1>,2|N<3>,5|C<3>}	125.7995	0.064	2	125.7995	0.004	2	127.1357	1.867	7	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6]C[6]N[6])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(S[5a]C[5a,6a]){1|N<3>,2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6]C[6]N[6])(C[6a]C[6a]H){1|Rh<4>,2|H<1>,5|C<3>}	126.2110	0.000	1	126.2110	0.000	1	127.1357	1.867	7	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6]C[6]N[6])(C[6a]C[6a]Pt)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(S[5a]C[5a,6a]){1|Pt<4>,1|H<1>,1|N<3>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6]C[6]N[6])(C[6a]C[6a]Pt){2|H<1>,5|C<3>}	128.0350	1.085	4	128.0350	1.178	4	127.1357	1.867	7	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[5a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]C[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[5a])(S[5a]C[5a,6a]){1|H<1>,6|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]C[5a]){1|S<2>,2|H<1>,7|C<3>}	125.0540	0.000	1	125.0540	0.000	1	125.0540	0.000	1	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,6|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){3|H<1>,7|C<3>}	125.2135	0.317	4	125.2135	0.100	4	125.2135	0.100	4	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C[5]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(C[5]C[5]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(S[5a]C[5a,6a]){2|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(C[5]C[5]2){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	126.3282	0.177	4	126.3282	0.031	4	126.3282	0.031	4	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:N[5]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(N[5]C[5]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(S[5a]C[5a,6a]){2|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(N[5]C[5]2){1|N<3>,3|H<1>,4|C<3>}	127.7050	0.000	1	127.2130	0.484	2	127.2130	0.484	2	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:N[5]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(N[5]C[5]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(S[5a]C[5a,6a]){2|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(N[5]C[5]2){1|Pd<4>,1|N<3>,2|H<1>,4|C<3>}	126.7210	0.000	1	127.2130	0.484	2	127.2130	0.484	2	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:B[5]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]B[5])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(B[5]O[5]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]B[5])(S[5a]C[5a]){1|Si<4>,1|B<3>,1|H<1>,2|C<3>,2|O<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si){1|B<3>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(B[5]O[5]2){1|H<1>,1|S<2>,2|C<4>,4|C<3>}	126.7085	0.472	2	126.7085	0.222	2	126.7085	0.222	2	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C[5a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]N[5a]S[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C[5a])(S[5a]C[5a]){1|C<4>,1|S<2>,2|C<3>,2|N<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){3|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]N[5a]S[5a]){1|N<2>,1|S<2>,5|C<3>}	128.1060	0.000	1	128.1060	0.000	1	128.1060	0.000	1	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:N-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]N)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(NCC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]N)(S[5a]C[5a]){1|C<2>,1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(NCC){1|H<1>,1|S<2>,4|C<3>}	123.7860	0.000	1	123.7860	0.000	1	123.7860	0.000	1	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]C)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(CC[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]C)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(CC[5]H){1|H<1>,5|C<3>}	126.2720	0.000	1	126.2720	0.000	1	126.2720	0.000	1	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-3:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(CCC)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a]){1|Si<4>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(CCC){4|C<3>}	127.0430	0.000	1	127.0430	0.000	1	127.0430	0.000	1	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]2)2	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a]){7|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){6|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]2)2{1|S<2>,2|H<1>,7|C<3>}	125.2370	0.000	1	125.2370	0.000	1	126.7175	6.690	4	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]I)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]2)(S[5a]C[5a]){1|I<1>,1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]I)(C[6a]C[6a]2){2|H<1>,6|C<3>}	124.2280	0.000	1	124.2280	0.000	1	126.7175	6.690	4	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,1|S<2>,2|H<1>,4|C<3>}	130.0810	0.000	1	130.0810	0.000	1	126.7175	6.690	4	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]2)(C[6a]C[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]2)(C[6a]C[6a]O){1|N<2>,1|O<2>,2|H<1>,4|C<3>}	127.3240	0.000	1	127.3240	0.000	1	126.7175	6.690	4	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C[5])(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5]N[5]O[5])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C[5])(S[5a]N[5a]){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C){1|O<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5]N[5]O[5])(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	126.8760	0.000	1	126.8760	0.000	1	126.8760	0.000	1	126.1183	2.850	34	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a,6a]){1|B<3>,1|C<4>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|B<3>,1|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(CH3){1|B<3>,1|S<2>,4|C<3>}	122.1500	0.000	1	122.1500	0.000	1	120.8812	1.760	5	123.3219	5.662	13	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a,6a]){1|C<4>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|F<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(CCHH){1|S<2>,5|C<3>}	119.9240	0.238	3	120.5640	1.676	4	120.8812	1.760	5	123.3219	5.662	13	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a,6a]){1|C<4>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(CCHH){1|S<2>,5|C<3>}	122.4840	0.000	1	120.5640	1.676	4	120.8812	1.760	5	123.3219	5.662	13	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(CCHH){1|H<1>,1|S<2>,4|C<3>}	123.8030	0.000	1	123.8030	0.000	1	123.8030	0.000	1	123.3219	5.662	13	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5,6a]C)(CCCH)	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5,6a]C)(CCCH){1|C<4>,3|C<3>}	126.7085	0.002	2	126.7085	0.000	2	125.0732	2.625	5	123.3219	5.662	13	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5,6a]N)(CH3)	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5,6a]N)(CH3){1|C<4>,3|C<3>}	124.9820	0.000	1	124.9820	0.000	1	125.0732	2.625	5	123.3219	5.662	13	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]C)(CCHH){1|S<2>,3|C<3>}	123.6960	0.000	1	123.4835	0.090	2	125.0732	2.625	5	123.3219	5.662	13	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]C)(CCHH)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a]){2|Br<1>,1|C<4>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br){1|Br<1>,1|C<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]C)(CCHH){1|S<2>,3|C<3>}	123.2710	0.000	1	123.4835	0.090	2	125.0732	2.625	5	123.3219	5.662	13	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:Si-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Si)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(SiC3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Si)(S[5a]C[5a]){1|Si<4>,1|C<3>,1|O<2>,2|H<1>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|Si<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(SiC3){4|C<3>}	125.3760	0.000	1	125.3760	0.000	1	125.3760	0.000	1	123.3219	5.662	13	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	N[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C[3]-4:	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[3])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])	C[6a](C[5a,6a]N[5a,6a]S[5a])(C[6a]C[6a]O)(C[3]C[3]2C)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[3])(S[5a]C[5a,6a]){1|N<3>,1|O<1>,3|C<3>,3|C<4>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]N[5a,6a]S[5a])(C[6a]C[6a]O)(C[3]C[3]2C){2|C<4>,3|C<2>,3|C<3>}	124.2340	0.000	1	124.2340	0.000	1	124.2340	0.000	1	123.3219	5.662	13	127.0572	5.406	1596	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]F)(C[6a]C[6a]H)	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|F<1>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]F)(C[6a]C[6a]H){1|F<1>,1|H<1>,3|C<3>}	123.1780	0.000	1	123.1780	0.000	1	121.2259	2.303	26	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|H<1>,1|N<2>,1|O<2>,1|S<2>,2|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	122.6220	0.507	3	122.6220	0.258	3	121.2259	2.303	26	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	121.4550	0.000	1	120.3682	0.531	9	121.2259	2.303	26	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|C<4>,3|C<3>}	119.9755	0.203	2	120.3682	0.531	9	121.2259	2.303	26	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	120.3180	0.735	6	120.3682	0.531	9	121.2259	2.303	26	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]N[5a]){4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	120.1900	0.000	1	120.1900	0.000	1	121.2259	2.303	26	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	118.5640	0.000	1	118.5640	0.000	1	121.2259	2.303	26	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|Cl<1>,1|H<1>,1|N<2>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	125.4150	0.000	1	125.4150	0.000	1	121.2259	2.303	26	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){2|C<3>,2|H<1>,2|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|H<1>,1|N<3>,2|C<3>}	120.0770	0.000	1	120.0770	0.000	1	121.2259	2.303	26	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|C<3>,1|N<2>,1|N<3>,2|H<1>}	122.7190	0.000	1	121.4744	1.120	9	121.2259	2.303	26	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|H<1>}	121.2427	1.072	7	121.4744	1.120	9	121.2259	2.303	26	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|O<2>}	121.8520	0.000	1	121.4744	1.120	9	121.2259	2.303	26	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2)	S[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]N[5a]){1|C<4>,1|N<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	119.8820	0.000	1	119.8820	0.000	1	121.5161	0.828	9	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2)	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]N[5a]){2|C<4>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|F<1>,1|H<1>,3|C<3>}	122.4490	0.684	2	122.1963	0.426	3	121.5161	0.828	9	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2)	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]N[5a]){2|C<4>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	121.6910	0.000	1	122.1963	0.426	3	121.5161	0.828	9	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	121.5010	0.728	4	121.5010	0.531	4	121.5161	0.828	9	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2)	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	121.1700	0.000	1	121.1700	0.000	1	121.5161	0.828	9	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a]){1|N<2>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	120.7147	0.500	3	120.7890	0.189	4	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a]){1|S<2>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	121.0120	0.000	1	120.7890	0.189	4	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	121.3000	0.215	3	121.3000	0.046	3	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	120.0758	0.149	5	119.9672	0.089	6	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	119.4240	0.000	1	119.9672	0.089	6	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	121.8350	0.000	1	121.7255	0.024	2	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]O){1|H<1>,4|C<3>}	121.6160	0.000	1	121.7255	0.024	2	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,1|S<2>,2|H<1>,3|C<3>}	123.2965	3.286	2	123.2965	10.797	2	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	121.8910	0.167	2	121.8910	0.028	2	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]C[6a]O){1|H<1>,4|C<3>}	121.8390	0.000	1	121.8390	0.000	1	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O){4|C<3>}	122.5770	0.610	4	122.5770	0.372	4	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a,6a]N)(C[6a]N[6a]H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a,6a]N)(C[6a]N[6a]H){4|C<3>}	121.7610	0.000	1	121.7610	0.000	1	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,5|C<3>}	121.8173	1.902	4	121.8173	3.617	4	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	117.7930	0.000	1	119.3023	3.270	4	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	119.0730	0.000	1	119.3023	3.270	4	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	120.1715	2.443	2	119.3023	3.270	4	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]N){2|H<1>,3|C<3>}	119.9710	0.648	3	119.9710	0.420	3	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<2>,1|H<1>,3|C<3>}	122.3110	0.100	2	122.4083	0.768	55	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	122.2320	0.496	2	122.4083	0.768	55	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|O<2>,3|C<3>}	121.4570	0.000	1	122.4083	0.768	55	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,4|C<3>}	123.2042	0.675	5	122.4083	0.768	55	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,1|I<1>,3|C<3>}	121.6890	0.000	1	122.4083	0.768	55	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,1|N<3>,3|C<3>}	121.8545	0.337	4	122.4083	0.768	55	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,1|O<2>,3|C<3>}	122.1728	0.750	5	122.4083	0.768	55	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,4|C<3>}	122.6000	0.873	17	122.4083	0.768	55	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|O<2>,4|C<3>}	122.6976	1.115	5	122.4083	0.768	55	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	122.1716	0.986	13	122.4083	0.768	55	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<3>,3|C<3>}	120.3660	0.000	1	120.4744	0.373	56	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,1|H<1>,3|C<3>}	120.5185	0.380	2	120.4744	0.373	56	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,1|I<1>,3|C<3>}	120.0320	0.000	1	120.4744	0.373	56	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,1|I<1>,3|C<3>}	120.4460	0.000	1	120.4744	0.373	56	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,3|C<3>}	120.7670	0.000	1	120.4744	0.373	56	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<3>,3|C<3>}	119.8350	0.000	1	120.4744	0.373	56	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,1|P<4>,3|C<3>}	121.3530	0.000	1	120.4744	0.373	56	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,4|C<3>}	120.9120	0.567	2	120.4744	0.373	56	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	120.4490	0.640	44	120.4744	0.373	56	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|O<2>,3|C<3>}	120.0610	0.000	1	120.4744	0.373	56	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	121.0880	0.000	1	120.4744	0.373	56	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]S)(C[6a]N[6a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|S<2>,2|N<3>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]S)(C[6a]N[6a]N){1|C<2>,1|N<3>,3|C<3>}	124.9540	0.000	1	124.9540	0.000	1	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a]){4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	121.4040	0.000	1	121.2400	0.054	2	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a]){4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	121.0760	0.000	1	121.2400	0.054	2	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|C<3>,2|H<1>,2|N<2>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a]){4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|H<1>,3|C<3>}	120.0040	0.000	1	120.0040	0.000	1	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a]){4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	119.7710	0.000	1	119.7710	0.000	1	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|Cl<1>,1|H<1>,1|N<2>,3|C<3>}	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a]){4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	125.6110	0.000	1	125.6110	0.000	1	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a]){4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|H<1>}	121.6400	0.000	1	121.6400	0.000	1	121.3796	1.879	154	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[6a]C[4,5]C[6a])(C[5a]N[5a]S[5a])(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[6a]C[4,5]C[6a])(C[5a]N[5a]S[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,2|O<2>,3|C<3>}	120.5300	0.000	1	120.5300	0.000	1	119.3030	11.688	3	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[6a]C[4,5]C[6a])(C[5a]N[5a]S[5a])(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[6a]C[4,5]C[6a])(C[5a]N[5a]S[5a])(C[6a]C[6a]O){1|C<4>,2|H<1>,2|O<2>,3|C<3>}	118.6895	4.595	2	118.6895	21.119	2	119.3030	11.688	3	121.3328	2.034	192	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:2:	3:3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]N[5a])	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]N[5a]){1|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){1|N<2>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>}	122.1115	0.472	2	122.1115	0.222	2	122.1115	0.222	2	122.1115	0.222	2	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:2:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]N[5a])	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|H<1>,1|N<2>,2|C<3>}	124.7070	0.000	1	124.7070	0.000	1	124.4215	0.163	2	122.0893	16.399	3	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:2:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]N[5a])	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]N[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	124.1360	0.000	1	124.1360	0.000	1	124.4215	0.163	2	122.0893	16.399	3	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:2:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]S[5a])	S[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]S[5a]){1|O<1>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(S[5a]C[5a]){1|O<1>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|S<2>,2|C<3>,2|H<1>}	117.4250	0.000	1	117.4250	0.000	1	117.4250	0.000	1	122.0893	16.399	3	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:2:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[6a]-2:C[6a]-3:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	119.1306	0.448	5	119.1306	0.201	5	119.1306	0.201	5	119.1306	0.201	5	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,1|S<2>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,3|C<3>}	117.9500	0.000	1	117.9500	0.000	1	117.9500	0.000	1	119.8025	1.451	13	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6])(S[5a]C[5a,6])	S[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6])(S[5a]C[5a,6]){1|H<1>,1|N<3>,3|C<3>}	S[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[6a]N[5a]){1|B<4>,1|N<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,3|C<3>}	118.0970	0.000	1	118.0970	0.000	1	118.0970	0.000	1	119.8025	1.451	13	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,4|C<3>}	118.9300	1.278	2	119.5078	1.024	4	119.5078	1.024	4	119.8025	1.451	13	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,3|C<3>}	120.0855	0.319	2	119.5078	1.024	4	119.5078	1.024	4	119.8025	1.451	13	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|N<2>,1|O<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,3|C<3>}	119.9987	0.518	3	119.9987	0.268	3	120.4793	0.742	7	119.8025	1.451	13	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]N[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|N<2>,1|O<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]N[6a]H)(N[6a]C[6a]){1|H<1>,3|C<3>}	122.0590	0.000	1	122.0590	0.000	1	120.4793	0.742	7	119.8025	1.451	13	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|N<2>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,3|C<3>}	120.2920	0.000	1	120.2920	0.000	1	120.4793	0.742	7	119.8025	1.451	13	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[5])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[5]){1|N<2>,2|C<3>,2|C<4>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,3|C<3>}	119.9160	0.000	1	119.9160	0.000	1	120.4793	0.742	7	119.8025	1.451	13	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:2:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6]){1|N<2>,1|N<3>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>}	121.0920	0.000	1	121.0920	0.000	1	120.4793	0.742	7	119.8025	1.451	13	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6,6,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6,6,6a]C[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[5a]N[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6,6,6a]C[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|C<4>,1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[5a]N[5a]S[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	119.6350	0.000	1	119.6350	0.000	1	119.6350	0.000	1	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6,6a]C[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[6,6a]C[6,6a]O[6])(C[5a]N[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6,6a]C[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,1|O<2>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[6,6a]C[6,6a]O[6])(C[5a]N[5a]S[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,4|C<3>}	123.5800	0.000	1	123.5800	0.000	1	123.5800	0.000	1	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[6a,6a]C[3x6a]C[6a])(C[5a]N[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[6a,6a]C[3x6a]C[6a])(C[5a]N[5a]S[5a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	118.7380	0.000	1	118.7380	0.000	1	118.7380	0.000	1	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a](C[6a]C[5a,6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]N[5a]S[5a])	C[5a](C[6a]C[5a,6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]N[5a]S[5a]){1|N<2>,1|S<2>,5|C<3>}	124.7120	0.000	1	124.7120	0.000	1	124.7120	0.000	1	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]N[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[5a,6a]C[6a])(N[5a]C[5a])(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]N[5a]S[5a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|S<2>,3|C<3>}	123.3040	0.000	1	123.3040	0.000	1	123.3040	0.000	1	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	118.5300	0.000	1	121.8266	1.407	14	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	122.0202	0.222	5	121.8266	1.407	14	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	122.1176	0.953	8	121.8266	1.407	14	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2){1|N<2>,4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	122.3327	0.271	3	121.7113	0.528	8	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	121.2173	0.398	3	121.7113	0.528	8	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	121.5200	1.126	2	121.7113	0.528	8	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Br)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|Br<1>,2|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Br){1|H<1>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	121.6630	0.000	1	121.6155	0.005	2	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Br)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|Br<1>,2|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Br){1|H<1>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	121.5680	0.000	1	121.6155	0.005	2	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<2>,2|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	122.2210	0.000	1	122.2935	0.622	49	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|O<2>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	122.6300	0.000	1	122.2935	0.622	49	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|C<2>,1|H<1>,3|C<3>}	121.7682	0.953	8	122.2935	0.622	49	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	122.5660	0.561	5	122.2935	0.622	49	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	122.4295	0.767	29	122.2935	0.622	49	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	122.0198	0.736	5	122.2935	0.622	49	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	119.8310	0.000	1	119.7825	0.005	2	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	119.7340	0.000	1	119.7825	0.005	2	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]F)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|F<1>,2|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]F)(C[6a]C[6a]H){1|F<1>,1|H<1>,3|C<3>}	124.2280	0.000	1	124.2280	0.000	1	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]N){2|H<1>,3|C<3>}	121.7823	0.937	3	121.7823	0.877	3	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|Cl<1>,1|H<1>,3|C<3>}	122.1240	0.000	1	122.1877	0.636	10	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	122.2450	0.771	3	122.1877	0.636	10	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<3>,3|C<3>}	122.2875	0.624	2	122.1877	0.636	10	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	122.1107	1.168	4	122.1877	0.636	10	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|N<2>,1|O<2>,1|S<2>,2|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){1|S<2>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	121.8160	0.000	1	121.8160	0.000	1	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<2>,1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){1|C<2>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	120.6720	0.000	1	121.2186	0.349	7	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	121.3097	0.591	6	121.2186	0.349	7	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O){3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	120.4884	0.952	5	120.4884	0.906	5	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]P)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|P<4>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]P){1|C<4>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	121.2460	0.000	1	121.2460	0.000	1	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S){1|C<4>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	121.0650	0.000	1	121.0650	0.000	1	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6]){4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|C<3>,2|H<1>,2|N<2>}	122.5727	0.184	3	122.5727	0.034	3	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|Br<1>,1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]Br)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	122.6410	0.000	1	122.6410	0.000	1	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	120.9870	1.751	3	120.9870	3.064	3	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	126.5977	1.162	3	126.5977	1.350	3	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]F)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|F<1>,1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]F)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	125.6670	0.000	1	125.6670	0.000	1	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]F)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|F<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]F)2{1|N<2>,2|C<3>,2|F<1>}	123.7230	0.000	1	123.4955	0.104	2	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]F)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|F<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]F)2{1|N<2>,2|C<3>,2|H<1>}	123.2680	0.000	1	123.4955	0.104	2	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,2|C<3>,2|N<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<2>,2|C<3>,2|H<1>}	121.5700	0.000	1	121.5700	0.000	1	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,2|C<3>,2|H<1>}	125.0135	1.354	6	125.0135	1.833	6	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|H<1>,1|N<2>,2|C<3>}	122.8345	1.003	2	122.8345	1.007	2	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|C<4>}	123.1190	0.000	1	122.7879	0.766	36	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	123.0900	0.953	5	122.7879	0.766	36	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|C<3>,2|H<1>,2|N<2>}	123.4250	1.188	2	122.7879	0.766	36	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,1|H<1>,1|N<2>,2|C<3>}	122.6230	0.874	6	122.7879	0.766	36	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|F<1>,1|H<1>,1|N<2>,2|C<3>}	122.1330	0.000	1	122.7879	0.766	36	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,1|O<2>,2|C<3>}	123.4753	0.204	4	122.7879	0.766	36	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	122.5396	0.898	17	122.7879	0.766	36	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5]){1|C<4>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	126.8230	0.000	1	126.8230	0.000	1	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5]){1|C<4>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|C<4>}	121.0240	0.608	2	122.3129	0.828	8	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5])	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5]){1|C<4>,3|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	122.7425	0.447	6	122.3129	0.828	8	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,2|C<3>,2|O<2>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,2|C<3>,2|H<1>}	126.9100	0.000	1	126.9100	0.000	1	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]P)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|P<4>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]P){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	122.8810	0.000	1	122.8810	0.000	1	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S){2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	122.8543	1.127	4	122.8543	1.269	4	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|H<1>,1|N<2>,2|C<3>}	122.7793	0.774	3	122.7793	0.599	3	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|C<3>,2|H<1>,2|N<2>}	123.3876	0.712	9	123.4596	0.445	11	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	123.7840	0.373	2	123.4596	0.445	11	122.4993	1.885	191	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:S[5a]-2:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[6a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a](C[6a]C[6a,6a]2)(S[5a]C[5,5a])2	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[6a]S[5a])	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5a]S[5a]2)	C[5a](C[6a]C[6a,6a]2)(S[5a]C[5,5a])2{2|S<2>,4|C<3>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[6a]S[5a]){1|S<2>,3|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5a]S[5a]2){2|H<1>,7|C<3>}	123.1803	1.241	4	123.1803	1.541	4	123.1803	1.541	4	122.5003	1.978	200	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6a])	C[6a](C[5a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(C[6a]C[6a]H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){3|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a]C[5a,6a]S[5a])(C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|H<1>,5|C<3>}	119.0800	0.000	1	119.0800	0.000	1	118.6887	0.191	4	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6a])	C[6a](C[5a]C[5a,6a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){3|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a]C[5a,6a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	118.5583	0.430	3	118.5583	0.185	3	118.6887	0.191	4	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]2){1|S<4>,2|H<1>,5|C<3>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a]){1|S<4>,5|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	117.7230	0.996	2	117.7230	0.991	2	120.1227	1.971	31	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]2){2|H<1>,2|S<2>,4|C<3>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a]){1|S<2>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	116.8985	0.060	2	116.8985	0.004	2	120.1227	1.971	31	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,2|F<1>,3|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,3|C<3>}	121.6993	0.350	3	121.6140	0.092	7	120.1227	1.971	31	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){2|F<1>,4|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,3|C<3>}	121.5500	0.299	4	121.6140	0.092	7	120.1227	1.971	31	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|As<3>,2|H<1>,3|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|As<3>,1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	120.1677	0.839	4	120.3283	0.390	14	120.1227	1.971	31	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	119.5120	0.000	1	120.3283	0.390	14	120.1227	1.971	31	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	120.8955	0.383	2	120.3283	0.390	14	120.1227	1.971	31	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|Ge<4>,2|H<1>,3|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|Ge<4>,1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	120.8930	0.000	1	120.3283	0.390	14	120.1227	1.971	31	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|S<4>,2|H<1>,3|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,1|S<4>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	120.0980	0.324	2	120.3283	0.390	14	120.1227	1.971	31	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|Si<4>,2|H<1>,3|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|Si<4>,1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.0550	0.000	1	120.3283	0.390	14	120.1227	1.971	31	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	120.1593	0.360	3	120.3283	0.390	14	120.1227	1.971	31	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,5|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	119.4040	0.000	1	119.4040	0.000	1	120.1227	1.971	31	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	120.3460	0.000	1	120.0927	0.667	4	120.1227	1.971	31	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a]){2|C<3>,2|C<4>,3|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>}	119.5290	0.000	1	120.0927	0.667	4	120.1227	1.971	31	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	120.2480	1.253	2	120.0927	0.667	4	120.1227	1.971	31	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]N[5,5a]N[5,6])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	S[5a](C[5,5a]N[5,5a]N[5,6])(C[5a]C[5a]C[6a]){1|C<4>,5|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>}	118.8920	0.000	1	118.8920	0.000	1	120.1227	1.971	31	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){2|Br<1>,1|S<2>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|Br<1>,2|H<1>,3|C<3>}	117.4180	0.000	1	117.4180	0.000	1	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|N<3>,5|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	116.7740	0.358	4	116.7819	0.287	10	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,5|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	116.7405	0.828	4	116.7819	0.287	10	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,5|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|S<2>,5|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	116.8805	0.334	2	116.7819	0.287	10	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|F<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C[6a]){1|H<1>,2|S<2>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,3|C<3>}	121.4010	0.000	1	121.4010	0.000	1	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	119.5360	0.931	2	119.8993	0.499	6	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C[6a]){1|H<1>,2|S<2>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	120.0810	0.641	4	119.8993	0.499	6	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	119.5230	0.000	1	119.7090	0.069	2	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,2|C<4>,3|C<3>}	119.8950	0.000	1	119.7090	0.069	2	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	119.5330	0.000	1	119.2770	0.040	4	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	119.0860	0.000	1	119.2770	0.040	4	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|N<3>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	119.2445	0.129	2	119.2770	0.040	4	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]N[6a]H)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|C<3>,1|S<2>,2|H<1>,2|N<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]N[6a]H)2{1|H<1>,3|C<3>}	120.0640	0.000	1	120.0640	0.000	1	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	119.3190	0.000	1	119.3190	0.000	1	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|F<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,3|C<3>}	121.0410	0.000	1	121.0410	0.000	1	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	119.2357	1.533	3	119.2357	2.351	3	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a]){1|C<4>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	115.0675	2.221	2	116.1680	6.100	3	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(C[6a]C[6a]2){2|C<3>,2|H<1>,2|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a]){1|C<4>,1|N<2>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	118.3690	0.000	1	116.1680	6.100	3	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2){2|H<1>,2|N<2>,4|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a]){1|N<2>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>}	118.0000	0.000	1	118.0000	0.000	1	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a,5a]S)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a,5a]S)(S[5a]C[5a,5a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<3>,1|S<2>,2|C<3>,2|H<1>}	115.8180	0.000	1	115.8180	0.000	1	118.3718	3.316	35	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(C[6a]C[6a]2)	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.6750	0.000	1	121.6750	0.000	1	121.2793	0.190	3	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(C[6a]C[6a]2)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.3510	0.000	1	121.0815	0.145	2	121.2793	0.190	3	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(C[6a]C[6a]2)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a]){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	120.8120	0.000	1	121.0815	0.145	2	121.2793	0.190	3	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	116.6090	0.000	2	116.6090	0.000	2	119.0480	1.447	22	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	119.3685	1.160	2	119.3685	1.346	2	119.0480	1.447	22	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	117.9210	0.401	4	118.1640	0.416	5	119.0480	1.447	22	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){6|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	119.1360	0.000	1	118.1640	0.416	5	119.0480	1.447	22	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	119.8113	0.376	6	119.8113	0.141	6	119.0480	1.447	22	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H){2|H<1>,4|C<3>}	118.9020	0.000	1	118.9020	0.000	1	119.0480	1.447	22	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<2>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	120.0880	0.000	1	120.2082	0.456	4	119.0480	1.447	22	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	120.2825	1.159	2	120.2082	0.456	4	119.0480	1.447	22	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	120.1800	0.000	1	120.2082	0.456	4	119.0480	1.447	22	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a]){1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	119.2340	0.000	1	119.2340	0.000	1	119.0480	1.447	22	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>}	118.4450	0.000	1	118.4450	0.000	1	119.0480	1.447	22	119.2049	2.853	95	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5,5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]N[5a])	S[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a])	C[6a](C[5a]C[5,5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]N[5a]){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]){1|C<4>,3|C<3>}	C[6a](C[5a]C[5,5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	121.4250	0.000	1	121.4250	0.000	1	121.4250	0.000	1	120.8862	1.246	6	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a,5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[6a]C[6a]2)(S[5a]N[5a])	S[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a])	C[6a](C[5a]C[5a,5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[6a]C[6a]2)(S[5a]N[5a]){1|S<2>,3|C<3>,3|H<1>}	S[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]){1|S<2>,3|C<3>}	C[6a](C[5a]C[5a,5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	121.8210	0.000	1	121.8210	0.000	1	121.8210	0.000	1	120.8862	1.246	6	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a,6]-3:C[6a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(S[5a]N[5a])	S[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6])	C[6a](C[5a]C[5a,6]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(S[5a]N[5a]){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]){1|C<4>,3|C<3>}	C[6a](C[5a]C[5a,6]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	120.5140	0.000	1	120.5140	0.000	1	120.5140	0.000	1	120.8862	1.246	6	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]N[5a])	S[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]N[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	119.7235	0.851	2	119.7235	0.724	2	120.5190	2.260	3	120.8862	1.246	6	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]N[5a])	S[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]N[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|S<2>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,1|S<2>,2|C<3>,2|H<1>}	122.1100	0.000	1	122.1100	0.000	1	120.5190	2.260	3	120.8862	1.246	6	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6a]-2:N[6a]-2:	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a])2	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){2|H<1>,2|N<2>}	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a])2{3|C<3>,3|H<1>}	118.5580	0.000	1	118.5580	0.000	1	118.5580	0.000	1	118.5580	0.000	1	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:2:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6a]-2:C[6a]-3:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6]){1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	119.1330	0.000	1	119.1330	0.000	1	117.6681	4.795	9	118.1860	6.944	10	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:2:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6a]-2:C[6a]-3:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl)	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6,6a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Cl<1>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6,6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	118.4160	0.000	1	118.4160	0.000	1	117.6681	4.795	9	118.1860	6.944	10	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:2:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6a]-2:C[6a]-3:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6,6a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,4|C<3>}	119.6730	0.000	1	119.6730	0.000	1	117.6681	4.795	9	118.1860	6.944	10	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:2:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6a]-2:C[6a]-3:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]C[6a]C)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]C[6a]C){1|C<4>,1|H<1>,4|C<3>}	117.6450	0.000	1	117.6450	0.000	1	117.6681	4.795	9	118.1860	6.944	10	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:2:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6a]-2:C[6a]-3:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]N[6a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]N[6a]H){1|H<1>,4|C<3>}	119.1350	0.000	1	119.1350	0.000	1	117.6681	4.795	9	118.1860	6.944	10	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:2:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6a]-2:C[6a]-3:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I)	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|I<1>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	119.8450	0.000	1	119.8450	0.000	1	117.6681	4.795	9	118.1860	6.944	10	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:2:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6a]-2:C[6a]-3:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O)	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]N[6a]C)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|O<2>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]N[6a]C){1|H<1>,4|C<3>}	116.5650	0.000	1	116.5650	0.000	1	117.6681	4.795	9	118.1860	6.944	10	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:2:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6a]-2:C[6a]-3:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]I)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I)	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]I)(S[5a]C[5a]){1|I<1>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I){1|C<3>,1|H<1>,1|I<1>,1|N<2>}	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,1|I<1>,4|C<3>}	114.9500	0.000	1	114.9500	0.000	1	117.6681	4.795	9	118.1860	6.944	10	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:2:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6a]-2:C[6a]-3:	C[5a](C[6a]C[6a]N[6a])(C[5a]S[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O)	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]N[6a]O)	C[5a](C[6a]C[6a]N[6a])(C[5a]S[5a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|O<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]N[6a]O){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	113.6510	0.000	1	113.6510	0.000	1	117.6681	4.795	9	118.1860	6.944	10	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:2:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[6a]-2:C[6a]-3:	C[5a](C[6a]C[6a]O[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(O[6a]C[6a,6a])(C[6a]C[6a]O)	C[5a](C[6a]C[6a]O[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|O<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(O[6a]C[6a,6a])(C[6a]C[6a]O){1|H<1>,1|O<1>,4|C<3>}	122.8470	0.000	1	122.8470	0.000	1	122.8470	0.000	1	118.1860	6.944	10	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]N[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	C[6a](C[5a]C[5a,6]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]N[6a])(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){1|C<3>,1|N<2>,2|O<2>}	C[6a](C[5a]C[5a,6]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,1|O<2>,4|C<3>}	119.4135	0.048	4	119.4135	0.002	4	119.5288	0.340	16	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]N[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6]C[6a])2	C[6a](C[5a]C[5a,6]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]N[6a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	S[5a](C[5a]C[5a,6]C[6a])2{2|C<3>,2|N<2>,2|O<2>}	C[6a](C[5a]C[5a,6]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,1|O<2>,4|C<3>}	119.2630	0.406	2	119.5673	0.456	12	119.5288	0.340	16	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]N[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6]C[6a])2	C[6a](C[5a]C[5a,6]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]N[6a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	S[5a](C[5a]C[5a,6]C[6a])2{2|C<3>,2|N<2>,2|O<2>}	C[6a](C[5a]C[5a,6]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|O<2>,2|H<1>,3|C<3>}	119.6281	0.717	10	119.5673	0.456	12	119.5288	0.340	16	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a,5a]H)(S[5a]C[5a,5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a,5a]H)(S[5a]C[5a,5a]){1|H<1>,1|N<2>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,2|C<3>,3|H<1>}	116.6790	0.205	2	116.6790	0.042	2	116.6790	0.042	2	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br)	C[6a](C[5,6a]C[5,6a]C[5])(C[5a]C[5a]S[5a])(N[6a]N[6a])	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5,6a]C[5,6a]C[5])(C[5a]C[5a]S[5a])(N[6a]N[6a]){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	116.4615	0.767	2	116.4615	0.589	2	117.7743	5.465	3	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5,6a]C[5,6a]2)(C[5a]C[5a]S[5a])(N[6a]N[6a])	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5,6a]C[5,6a]2)(C[5a]C[5a]S[5a])(N[6a]N[6a]){1|H<1>,6|C<3>}	120.4000	0.000	1	120.4000	0.000	1	117.7743	5.465	3	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[5a]C[5a]S[5a])(N[6a]C[5a,6a])	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[5a]C[5a]S[5a])(N[6a]C[5a,6a]){2|H<1>,6|C<3>}	119.3610	0.000	1	119.3610	0.000	1	119.5963	2.013	6	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(N[6a]C[6a])	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(N[6a]C[6a]){1|H<1>,1|N<3>,6|C<3>}	120.3410	0.000	1	120.3410	0.000	1	119.5963	2.013	6	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(N[6a]C[6a])	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	120.4330	0.342	2	119.2347	4.367	3	119.5963	2.013	6	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(N[6a]C[6a])	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(N[6a]C[6a]){1|N<2>,1|S<2>,2|H<1>,3|C<3>}	116.8380	0.000	1	119.2347	4.367	3	119.5963	2.013	6	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[5a]C[5a]S[5a])(N[6a]C[5a,6a])	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[5a]C[5a]S[5a])(N[6a]C[5a,6a]){2|H<1>,6|C<3>}	120.1720	0.000	1	120.1720	0.000	1	119.5963	2.013	6	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>}	119.9908	0.832	4	119.9908	0.692	4	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a]N[6a])(N[6a]C[6a,6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|S<2>,5|C<3>}	117.4400	0.408	4	117.4400	0.166	4	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br)	C[6a](C[5a]C[5a]S[5a])(C[6a]N[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[6a](C[5a]C[5a]S[5a])(C[6a]N[6a]H)(N[6a]C[6a]){2|H<1>,3|C<3>}	118.8257	0.199	3	118.8257	0.040	3	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|F<1>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)(N[6a]C[6a]){3|C<3>,3|H<1>}	117.3790	0.000	1	117.3790	0.000	1	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>}	119.4590	0.000	1	119.4590	0.000	1	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a]N[6a])(N[6a]C[6a,6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|S<2>,5|C<3>}	117.2432	1.667	6	117.2432	2.780	6	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a]N[6a])(N[6a]C[6a,6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	118.2045	0.754	2	118.2753	1.888	12	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a]N[6a])(N[6a]C[6a,6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|S<2>,5|C<3>}	118.2895	1.498	10	118.2753	1.888	12	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(N[6a]C[6a]){1|H<1>,1|N<3>,1|O<1>,1|S<2>,2|C<3>}	117.5920	0.000	1	117.8448	1.601	4	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(N[6a]C[6a]){2|H<1>,4|C<3>}	117.9290	1.536	3	117.8448	1.601	4	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	120.5000	0.000	1	120.3353	0.450	7	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,5|C<3>}	120.2790	0.000	1	120.3353	0.450	7	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>}	120.2373	0.923	4	120.3353	0.450	7	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>}	120.6190	0.000	1	120.3353	0.450	7	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]N[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]N[6a]){2|H<1>,3|C<3>}	120.3880	0.239	2	120.3880	0.057	2	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]N[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]N[6a]H)(N[6a]C[6a]){1|C<4>,1|H<1>,3|C<3>}	120.4640	0.000	2	120.4640	0.000	2	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a]N[6a])(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a]N[6a])(N[6a]C[6a]){1|C<2>,1|H<1>,1|S<2>,4|C<3>}	117.1090	0.300	2	117.1090	0.090	2	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])2{1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>}	119.6120	0.000	1	120.5782	0.665	8	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])2{2|C<3>,2|H<1>,2|N<2>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,4|C<3>}	119.2400	0.000	1	120.5782	0.665	8	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])2{2|C<3>,2|H<1>,2|N<2>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>}	120.9623	0.457	6	120.5782	0.665	8	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]N[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])2{1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]N[6a]H)(N[6a]C[6a]){2|H<1>,3|C<3>}	119.1270	0.000	1	119.1270	0.000	1	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]Pd)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]Pd)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Pd<4>,1|C<3>,1|H<1>,1|N<2>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|Pd<4>,2|H<1>,3|C<3>}	115.9610	0.000	1	115.9610	0.000	1	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|N<2>}	118.0265	0.759	4	117.7593	0.517	6	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	117.2250	0.042	2	117.7593	0.517	6	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]S[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]S[5a]H)(S[5a]C[5a]){1|H<1>,1|O<1>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|S<2>,2|C<3>,3|H<1>}	114.8610	0.000	1	114.8610	0.000	1	118.7166	2.767	65	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[6a]-2:	C[5a](C[6a]C[6a]O[6a])(C[5a]C[5a]C)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)(O[6a]C[6a])	C[5a](C[6a]C[6a]O[6a])(C[5a]C[5a]C)(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)(O[6a]C[6a]){1|C<4>,1|O<1>,4|C<3>}	118.7020	0.000	1	118.7020	0.000	1	118.7020	0.000	1	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[6,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6,6a]C[6,6a]C[6,6])(C[5a]C[5a]S[5a])(N[6a]C[6,6a])	C[5a](C[6a]C[6,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[6,6a]C[6,6a]C[6,6])(C[5a]C[5a]S[5a])(N[6a]C[6,6a]){1|H<1>,2|C<4>,5|C<3>}	118.7170	0.000	1	118.7170	0.000	1	118.2385	0.458	2	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[6,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6,6a]C[6,6a]C[6])(C[5a]C[5a]S[5a])(N[6a]C[6a,6a])	C[5a](C[6a]C[6,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[6,6a]C[6,6a]C[6])(C[5a]C[5a]S[5a])(N[6a]C[6a,6a]){1|C<4>,1|H<1>,1|N<2>,5|C<3>}	117.7600	0.000	1	117.7600	0.000	1	118.2385	0.458	2	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[6a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[5a]C[5a]S[5a])(N[6a]C[6a])	C[5a](C[6a]C[6a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[6a,6a]C[3x6a]C[6a])(C[5a]C[5a]S[5a])(N[6a]C[6a]){2|H<1>,6|C<3>}	117.7795	0.950	2	117.7795	0.902	2	118.5336	3.682	5	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[6a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(N[6a]C[5a,6a])	C[5a](C[6a]C[6a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(N[6a]C[5a,6a]){1|N<3>,2|H<1>,5|C<3>}	116.5590	0.000	1	116.5590	0.000	1	118.5336	3.682	5	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[6a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(N[6a]N[6a])	C[5a](C[6a]C[6a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(N[6a]N[6a]){2|H<1>,5|C<3>}	120.2750	1.650	2	120.2750	2.724	2	118.5336	3.682	5	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[6a]C[6a]){1|H<1>,1|N<3>,6|C<3>}	116.4850	0.000	1	116.4850	0.000	1	116.4850	0.000	1	118.7884	2.496	101	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]H)	C[6a](C[5a]C[5,5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5,5a]C[5,5a]2)(C[6a]C[6a]2)(S[5a]C[5a]){3|H<1>,5|C<3>}	S[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]H){4|C<3>}	C[6a](C[5a]C[5,5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	117.5335	0.894	4	117.5335	0.800	4	119.0383	2.027	12	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5,5a]C[6a])2	C[6a](C[5a]C[5,5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,6|C<3>}	S[5a](C[5a]C[5,5a]C[6a])2{6|C<3>}	C[6a](C[5a]C[5,5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	118.1970	0.000	1	118.1970	0.000	1	119.0383	2.027	12	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C)	C[6a](C[5a]C[5,5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a]){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	S[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C){1|C<4>,3|C<3>}	C[6a](C[5a]C[5,5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	121.0250	0.298	2	121.0250	0.089	2	119.0383	2.027	12	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5,5a]C[6a])2	C[6a](C[5a]C[5,5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	S[5a](C[5a]C[5,5a]C[6a])2{6|C<3>}	C[6a](C[5a]C[5,5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	119.5250	0.515	2	119.6158	0.121	5	119.0383	2.027	12	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5,5a]C[6a])2	C[6a](C[5a]C[5,5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a]){1|O<1>,2|H<1>,5|C<3>}	S[5a](C[5a]C[5,5a]C[6a])2{6|C<3>}	C[6a](C[5a]C[5,5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	119.6400	0.000	1	119.6158	0.121	5	119.0383	2.027	12	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5,5a]C[6a])2	C[6a](C[5a]C[5,5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a]){2|C<4>,3|C<3>,4|H<1>}	S[5a](C[5a]C[5,5a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a]C[5,5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	119.6945	0.433	2	119.6158	0.121	5	119.0383	2.027	12	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[5a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]Br)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a,6]S[5a])(C[6a]C[6a]H)	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,1|N<2>,1|O<2>,2|C<3>}	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]Br){2|C<3>,2|O<2>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a,6]S[5a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,1|O<2>,3|C<3>}	121.9650	0.604	2	121.9650	0.365	2	122.5296	0.330	7	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[5a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a,6]S[5a])(C[6a]C[6a]H)	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){2|C<3>,2|O<2>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a,6]S[5a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,1|O<2>,3|C<3>}	122.3635	0.449	2	122.7554	0.181	5	122.5296	0.330	7	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[5a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a,6]S[5a])(C[6a]C[6a]H)	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){2|C<3>,2|O<2>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a,6]S[5a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<2>,1|S<2>,3|C<3>}	123.0660	0.000	1	122.7554	0.181	5	122.5296	0.330	7	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[5a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a,6]S[5a])(C[6a]C[6a]H)	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){2|C<3>,2|O<2>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a,6]S[5a])(C[6a]C[6a]H){1|H<1>,1|N<2>,2|O<2>,3|C<3>}	122.9920	0.083	2	122.7554	0.181	5	122.5296	0.330	7	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	C[6a](C[5a]C[5a,6]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){2|C<3>,2|O<2>}	C[6a](C[5a]C[5a,6]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,2|O<2>,3|C<3>}	123.7410	0.000	1	123.7410	0.000	1	121.1680	5.503	3	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	C[6a](C[5a]C[5a,6]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){2|C<3>,2|O<2>}	C[6a](C[5a]C[5a,6]S[5a])(C[6a]C[6a]H)2{1|O<2>,2|H<1>,3|C<3>}	119.8815	1.037	2	119.8815	1.076	2	121.1680	5.503	3	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,6]S[5a])(C[6a]C[6a]H)	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a,6a]C[6a])(S[5a]C[5a]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){2|C<3>,2|O<2>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,6]S[5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,6|C<3>}	120.7845	0.610	2	120.7845	0.372	2	120.7845	0.372	2	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[6a](C[5a]C[5a,6a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a]){2|C<4>,2|H<1>,4|C<3>}	S[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){4|C<3>}	C[6a](C[5a]C[5a,6a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	113.5040	0.000	1	113.5040	0.000	1	117.6537	12.917	3	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a,6a]C[6a])2	C[6a](C[5a]C[5a,6a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a]){3|H<1>,5|C<3>}	S[5a](C[5a]C[5a,6a]C[6a])2{6|C<3>}	C[6a](C[5a]C[5a,6a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	119.7285	0.063	2	119.7285	0.004	2	117.6537	12.917	3	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(S[5a]C[5a]){1|Br<1>,1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br){1|Br<1>,1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,1|H<1>,1|O<2>,3|C<3>}	121.3420	0.000	1	121.3420	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]N[6a]H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|N<2>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]N[6a]H){1|C<4>,4|C<3>}	119.7805	0.530	2	119.7805	0.281	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	119.1218	0.429	5	118.9709	0.698	7	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	118.5935	1.747	2	118.9709	0.698	7	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]N[6a]H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<3>,1|N<2>,4|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]N[6a]H){1|C<4>,4|C<3>}	118.2805	0.517	2	118.2805	0.267	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|C<3>,4|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{6|C<3>}	118.0450	0.579	3	118.0450	0.335	3	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|Br<1>,1|H<1>,1|N<3>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]Br)(C[6a]C[6a]H){2|H<1>,4|C<3>}	119.2100	0.000	1	119.2100	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|Cl<1>,1|H<1>,4|C<3>}	119.0050	0.000	1	119.1770	0.059	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	119.3490	0.000	1	119.1770	0.059	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S){4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	118.5410	0.000	1	118.5410	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	119.3100	0.000	1	118.8900	0.501	5	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	117.9620	0.000	1	118.8900	0.501	5	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	118.4110	0.000	1	118.8900	0.501	5	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,2|O<2>,3|C<3>}	119.0310	0.000	1	118.8900	0.501	5	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	119.7360	0.000	1	118.8900	0.501	5	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a]){1|Fe<10>,2|C<4>,3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])2{1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	119.7685	0.507	2	119.7685	0.257	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,1|H<1>,6|C<3>}	S[5a](C[5a]C[5a]C[6a])2{6|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,4|C<3>}	118.7630	0.000	1	118.7630	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,6|C<3>}	S[5a](C[5a]C[5a]C[6a])2{6|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	118.5737	0.802	7	118.5737	0.644	7	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]B[5a]C[5a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|B<3>,2|C<3>,3|H<1>}	S[5a](C[5a]B[5a]C[5a])(C[5a]C[5a]C[6a]){2|C<3>,2|H<1>,2|N<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,5|C<3>}	121.0213	0.404	3	121.0213	0.163	3	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H){2|H<1>,4|C<3>}	121.1083	0.553	3	121.1083	0.306	3	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|B<4>,2|H<1>,3|C<3>}	120.3500	0.000	1	120.3500	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]H){1|S<2>,2|H<1>,3|C<3>}	120.5570	0.000	1	120.5570	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]C[6a]H){2|H<1>,4|C<3>}	121.3830	0.000	1	121.3830	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]N[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]N[6a]H){1|H<1>,4|C<3>}	121.5870	0.744	3	121.5870	0.553	3	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)2{1|H<1>,5|C<3>}	121.0610	0.000	1	121.0610	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|H<1>,7|C<3>}	118.8865	0.887	2	118.8865	0.788	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	121.8190	0.000	1	121.8190	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|H<1>,2|F<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,3|C<3>}	122.1417	0.326	7	122.1417	0.106	7	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|O<2>,2|H<1>,3|C<3>}	122.9900	0.000	1	122.9900	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){2|H<1>,3|C<3>}	120.9330	0.000	1	121.1388	0.078	5	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){2|H<1>,3|C<3>}	121.1903	0.293	4	121.1388	0.078	5	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|B<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|B<4>,1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	120.7510	0.581	2	121.1443	0.676	27	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|P<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|H<1>,1|P<4>,1|S<2>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.2615	1.032	2	121.1443	0.676	27	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>}	121.1930	1.628	2	121.1443	0.676	27	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>}	121.4250	0.000	1	121.1443	0.676	27	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	119.6880	0.000	1	121.1443	0.676	27	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	119.9810	0.505	2	121.1443	0.676	27	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>}	121.1400	0.000	1	121.1443	0.676	27	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	121.2010	1.612	2	121.1443	0.676	27	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.4192	0.579	14	121.1443	0.676	27	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	121.7647	0.648	8	121.6429	0.501	9	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H){2|H<1>,4|C<3>}	120.6680	0.000	1	121.6429	0.501	9	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,4|C<3>}	121.7995	0.241	2	121.1504	0.556	10	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	121.5370	0.000	1	121.1504	0.556	10	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,4|C<3>}	120.9097	0.769	7	121.1504	0.556	10	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,4|C<3>}	121.4075	0.586	2	121.4075	0.344	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>,2|F<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,3|C<3>}	121.4120	0.000	1	121.9474	0.210	5	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|F<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,3|C<3>}	122.0812	0.401	4	121.9474	0.210	5	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|Br<1>,1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,2|C<4>,3|C<3>}	120.9630	0.000	1	121.2772	0.796	69	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|Br<1>,1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>}	121.0320	0.000	1	121.2772	0.796	69	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.2427	0.237	3	121.2772	0.796	69	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.7370	0.000	1	121.2772	0.796	69	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	121.3915	1.023	2	121.2772	0.796	69	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	120.4500	0.000	1	121.2772	0.796	69	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|F<1>,2|H<1>,3|C<3>}	121.6210	0.636	4	121.2772	0.796	69	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,2|F<1>,3|C<3>}	121.5490	0.000	1	121.2772	0.796	69	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>}	121.1158	1.145	6	121.2772	0.796	69	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.4474	1.021	26	121.2772	0.796	69	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.5525	2.220	2	121.2772	0.796	69	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,5|C<3>}	120.8560	1.288	3	121.2772	0.796	69	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	120.6500	0.000	1	121.2772	0.796	69	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.1029	0.651	17	121.2772	0.796	69	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5]){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	120.6860	0.000	1	120.7819	0.392	7	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5]){1|Fe<10>,2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.3145	0.812	2	120.7819	0.392	7	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5]){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	120.2460	0.000	1	120.7819	0.392	7	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5]){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	120.4260	0.000	1	120.7819	0.392	7	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|Ir<6>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5]){1|Ir<6>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	120.7430	0.837	2	120.7819	0.392	7	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6]){1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.5795	0.948	2	121.5795	0.899	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Fe)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|Fe<8>,1|H<1>,2|C<3>,2|C<4>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Fe){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)2{1|H<1>,2|C<4>,3|C<3>}	122.7920	0.000	1	122.7920	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|C<3>,4|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	121.6172	0.229	4	121.6172	0.052	4	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a]C[6a])(C[6a]C[6a,6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a]C[6a])(C[6a]C[6a,6a]H){1|S<2>,2|H<1>,5|C<3>}	121.0528	0.337	5	121.0528	0.114	5	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|C<3>,4|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	123.1175	0.489	2	122.6287	0.836	3	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|C<3>,4|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]C[6a]H){2|H<1>,4|C<3>}	121.6510	0.000	1	122.6287	0.836	3	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|N<3>,2|H<1>,5|C<3>}	119.0085	1.419	2	119.0085	2.014	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)(C[6a]C[6a]O)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|F<1>,1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)(C[6a]C[6a]O){1|F<1>,1|H<1>,1|O<2>,3|C<3>}	121.9750	0.000	1	121.9750	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|C<3>,2|F<1>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,3|C<3>}	122.2290	0.000	1	122.2290	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|O<2>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,4|C<3>}	123.4690	0.000	1	123.4690	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){2|H<1>,3|C<3>}	120.7960	0.358	2	120.7960	0.128	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|Br<1>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Br<1>,1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,4|C<3>}	120.8110	0.000	1	120.6005	0.796	4	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|C<3>,4|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.7580	0.000	1	120.6005	0.796	4	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	119.9165	0.264	2	120.6005	0.796	4	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|I<1>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,4|C<3>}	121.8120	0.040	2	121.8120	0.002	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|I<1>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,5|C<3>}	119.3087	1.956	3	119.3087	3.826	3	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	118.7300	0.000	1	120.8861	1.241	9	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,4|C<3>}	121.1377	0.883	7	120.8861	1.241	9	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.2810	0.000	1	120.8861	1.241	9	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5]){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	120.5980	0.000	1	120.5980	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]N[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a]){2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]N[6a]H){1|H<1>,4|C<3>}	121.0200	0.451	6	121.0200	0.203	6	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[6])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[6]){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	119.8140	0.000	1	119.8140	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	120.7993	0.191	4	120.7993	0.037	4	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]P)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|P<4>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]P){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,1|H<1>,1|N<2>,3|C<3>}	121.0140	0.000	1	121.0140	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.9810	0.000	1	120.1210	2.607	3	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|C<3>,2|H<1>,2|S<2>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S){1|H<1>,1|S<2>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	119.1910	0.160	2	120.1210	2.607	3	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Si)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|Si<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Si){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.0935	1.255	2	121.0935	1.575	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	120.5960	0.840	2	120.1727	0.890	3	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	119.3260	0.000	1	120.1727	0.890	3	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|B<4>,2|H<1>,3|C<3>}	121.3100	0.143	2	121.3100	0.020	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]H){2|H<1>,4|C<3>}	122.1995	0.365	4	122.1995	0.133	4	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6,6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6,6a]H)2{1|H<1>,2|C<4>,3|C<3>}	121.8685	2.419	8	121.8685	5.851	8	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)2{1|H<1>,5|C<3>}	121.6095	0.026	2	121.6095	0.001	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){3|C<3>,3|H<1>}	120.8193	0.871	3	120.1346	1.261	5	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){3|C<3>,3|H<1>}	119.1075	0.103	2	120.1346	1.261	5	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|H<1>,2|F<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,3|C<3>}	122.3109	0.826	8	122.3109	0.682	8	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){2|H<1>,3|C<3>}	122.2135	0.491	2	122.2135	0.242	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])2{1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.3155	1.152	2	121.0971	0.667	35	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.1170	0.000	1	121.0971	0.667	35	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])2{1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.2920	0.222	2	121.0971	0.667	35	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	121.1610	0.000	1	121.0971	0.667	35	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,4|C<3>}	121.6830	0.000	1	121.0971	0.667	35	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>}	120.2870	0.000	1	121.0971	0.667	35	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|O<2>,2|H<1>,3|C<3>}	120.3070	0.000	1	121.0971	0.667	35	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	121.1011	0.883	26	121.0971	0.667	35	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>}	120.1230	0.000	1	120.1230	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a]){1|I<1>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I){1|H<1>,1|N<3>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a]C[6a])(C[6a]C[6a]H){1|H<1>,1|N<3>,1|O<2>,1|S<2>,4|C<3>}	121.0650	0.020	2	121.0650	0.000	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])2{2|N<3>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>}	119.1502	0.955	4	119.1502	0.912	4	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]O)2	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a]){2|O<2>,5|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]O)2{1|N<2>,2|H<1>,3|C<3>}	121.9843	0.618	3	121.9843	0.382	3	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<2>,1|O<2>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|O<2>,2|H<1>,3|C<3>}	119.0920	1.773	2	119.0920	3.145	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|S<2>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|S<2>,2|H<1>,3|C<3>}	118.9145	1.589	2	118.9145	2.525	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])2{2|S<2>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|S<2>,2|H<1>,3|C<3>}	117.4727	0.491	3	117.4727	0.241	3	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a]){1|N<2>,2|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<3>,2|C<3>,2|N<2>}	118.8330	0.000	1	118.8330	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[6a]S[5a])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[6a]S[5a])(C[6a]C[6a]2)(S[5a]C[5a]){1|O<1>,2|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O){3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|S<2>,2|H<1>,3|C<3>}	115.2040	0.520	2	115.2040	0.271	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	119.5340	0.000	1	118.9350	0.679	3	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,1|O<2>,3|C<3>}	117.9950	0.000	1	118.9350	0.679	3	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	119.2760	0.000	1	118.9350	0.679	3	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5,6a]Cl)(C[6a]C[6a]Cl)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|Cl<1>,1|C<4>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){1|C<4>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5,6a]Cl)(C[6a]C[6a]Cl){1|Cl<1>,1|C<4>,1|N<2>,3|C<3>}	121.7970	0.000	1	121.7970	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){1|C<4>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	119.9787	0.249	3	119.9787	0.062	3	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[5])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[5]){1|C<4>,1|N<3>,1|S<2>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	118.6430	0.000	1	118.6430	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	118.9285	0.247	2	118.9285	0.061	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>}	123.1055	0.411	4	123.1055	0.169	4	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	122.2607	0.276	6	122.2607	0.076	6	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<3>,2|N<2>,3|H<1>}	124.2925	1.051	2	124.2925	1.106	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|H<1>,2|C<3>,2|F<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]F)2{1|H<1>,1|N<2>,2|C<3>,2|F<1>}	123.3520	0.000	1	123.3520	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|N<2>,1|O<2>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<2>,1|O<2>,2|C<3>,2|H<1>}	122.1805	0.967	2	122.1805	0.934	2	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|O<1>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O){3|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|S<2>,2|H<1>,3|C<3>}	114.3250	0.000	1	114.3250	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O)	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|O<1>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O){1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]S[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|S<2>,2|H<1>,3|C<3>}	117.2490	0.000	1	117.2490	0.000	1	120.8905	2.159	366	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6a]C[6,6a]C[5a])(C[5a]C[5a]S[5a])(C[6a]N[6a]O)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[6a]C[6,6a]C[5a])(C[5a]C[5a]S[5a])(C[6a]N[6a]O){1|H<1>,1|S<2>,2|C<4>,4|C<3>}	121.2500	0.000	1	121.2500	0.000	1	121.2500	0.000	1	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,5a]Br)(S[5a]C[5a,5a]){1|H<1>,1|S<2>,4|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){2|Br<1>,1|S<2>,3|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|Br<1>,2|H<1>,5|C<3>}	117.4925	0.917	2	117.4925	0.841	2	117.4925	0.841	2	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]C)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]C)(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|S<2>,5|C<3>}	119.2230	0.000	1	119.2230	0.000	1	118.4820	1.098	2	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|S<3>,2|H<1>,5|C<3>}	117.7410	0.000	1	117.7410	0.000	1	118.4820	1.098	2	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5,6a]C[5,6a]N[5])(C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)	C[5a](C[6a]C[5,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5,6a]C[5,6a]N[5])(C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H){1|Se<2>,1|H<1>,1|N<2>,4|C<3>}	119.7750	0.000	1	119.7750	0.000	1	122.5743	6.174	3	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5,6a]C[5,6a]N[5])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[5,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5,6a]C[5,6a]N[5])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|Se<2>,1|N<2>,2|H<1>,3|C<3>}	123.9740	0.771	2	123.9740	0.594	2	122.5743	6.174	3	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:C[5a]-3:	C[5a](C[6a]C[5a,6a]C[5,6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[5,6a]C[5])(C[5a]C[5a]S[5a])	C[5a](C[6a]C[5a,6a]C[5,6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[5,6a]C[5])(C[5a]C[5a]S[5a]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|S<2>,4|C<3>}	120.7355	0.552	4	120.7355	0.305	4	120.7355	0.305	4	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a](C[6a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]N[5a])2(C[5a]C[5a]S[5a])	C[5a](C[6a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]N[5a])2(C[5a]C[5a]S[5a]){1|C<4>,1|H<1>,1|N<3>,3|C<3>,3|N<2>}	122.5530	0.412	2	122.5530	0.169	2	122.0287	0.797	7	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a](C[6a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]N[5a])2(C[5a]C[5a]S[5a])	C[5a](C[6a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|N<2>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])2(C[5a]C[5a]S[5a]){1|H<1>,2|N<2>,2|S<2>,3|C<3>}	121.8190	0.980	5	121.8190	0.961	5	122.0287	0.797	7	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	123.3110	0.000	1	123.3110	0.000	1	121.4298	3.122	31	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|N<3>,2|H<1>,5|C<3>}	121.5920	0.000	1	121.5920	0.000	1	121.4298	3.122	31	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]C)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|C<4>,1|H<1>,1|N<2>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]C){1|C<2>,1|H<1>,1|N<2>,1|S<2>,3|C<3>}	122.3640	0.132	2	122.3640	0.017	2	121.4298	3.122	31	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|N<2>,1|S<2>,2|H<1>,3|C<3>}	123.6520	0.000	1	123.6520	0.000	1	121.4298	3.122	31	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[5a,6a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[5a,6a]H){1|C<4>,1|H<1>,6|C<3>}	119.9300	0.000	1	119.9300	0.000	1	121.4298	3.122	31	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,5|C<3>}	121.1620	0.000	1	121.1620	0.000	1	121.4298	3.122	31	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]C)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]C){1|C<4>,1|H<1>,2|C<3>,2|N<2>,2|N<3>}	122.1980	0.000	1	122.1980	0.000	1	121.4298	3.122	31	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H){1|H<1>,1|N<2>,1|O<2>,4|C<3>}	120.4840	0.000	1	120.1220	0.321	4	121.4298	3.122	31	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	120.0013	0.628	3	120.1220	0.321	4	121.4298	3.122	31	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|N<2>,1|S<2>,2|H<1>,3|C<3>}	119.8540	0.885	2	119.8540	0.784	2	121.4298	3.122	31	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	119.2990	0.000	1	119.3220	0.188	4	121.4298	3.122	31	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|N<2>,1|S<2>,2|H<1>,3|C<3>}	119.3297	0.531	3	119.3220	0.188	4	121.4298	3.122	31	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Si)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]C)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,1|C<2>,1|H<1>,1|N<2>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Si){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]C){1|C<2>,1|H<1>,1|N<2>,1|S<2>,3|C<3>}	122.9555	0.226	2	122.9555	0.051	2	121.4298	3.122	31	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|N<2>,1|S<2>,2|H<1>,3|C<3>}	119.1735	1.514	2	121.1122	3.728	5	121.4298	3.122	31	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	122.4047	0.215	3	121.1122	3.728	5	121.4298	3.122	31	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>,2|N<2>}	122.3813	1.960	3	122.3813	3.842	3	121.4298	3.122	31	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(S[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|N<2>,1|O<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,1|S<2>,2|C<3>,2|N<2>}	123.8465	0.115	2	123.8465	0.013	2	121.4298	3.122	31	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(S[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6]){1|N<2>,1|O<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,1|S<2>,2|C<3>,2|N<2>}	123.9570	0.000	1	123.9570	0.000	1	121.4298	3.122	31	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:C[5a]-3:	C[5a](C[6a]C[5a,6a]C[6,6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6,6a]C[6,6a]C[6])(C[5a]C[5a]S[5a])	C[5a](C[6a]C[5a,6a]C[6,6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6,6a]C[6,6a]C[6])(C[5a]C[5a]S[5a]){1|C<4>,2|N<2>,2|N<3>,3|C<3>,3|H<1>}	119.5010	0.000	2	119.5010	0.000	2	119.5010	0.000	2	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a](C[6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]N[6a])(C[5a]C[5a]S[5a])	C[5a](C[6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,2|H<1>,2|N<2>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]N[6a])(C[5a]C[5a]S[5a]){1|H<1>,1|S<2>,2|N<2>,4|C<3>}	123.1368	0.800	4	123.1368	0.640	4	123.1368	0.640	4	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6,6,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a](C[6a]C[6,6,6a]C[5a,6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])	C[5a](C[6a]C[6,6,6a]C[5a,6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a]){1|C<4>,1|N<2>,1|S<2>,2|H<1>,5|C<3>}	121.5660	0.000	1	121.5660	0.000	1	121.5660	0.000	1	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6,6a]C[6,6a]C[6])(C[5a]C[5a]S[5a])(C[6a]C[5a]C[6a])	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[6,6a]C[6,6a]C[6])(C[5a]C[5a]S[5a])(C[6a]C[5a]C[6a]){1|N<3>,1|O<1>,1|S<2>,2|C<4>,3|C<3>,3|H<1>}	123.3240	0.000	1	123.3240	0.000	1	120.4336	6.386	8	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6,6a]C[6,6a]C[6])(C[5a]C[5a]S[5a])(C[6a]C[6a]C)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[6,6a]C[6,6a]C[6])(C[5a]C[5a]S[5a])(C[6a]C[6a]C){1|C<4>,1|N<2>,1|O<2>,3|C<3>,3|H<1>}	120.5990	0.000	1	120.5990	0.000	1	120.4336	6.386	8	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6,6a]C[6,6a]N[6])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[6,6a]C[6,6a]N[6])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	120.5660	0.000	1	120.5660	0.000	1	120.4336	6.386	8	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6,6a]C[6,6a]O[6])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|O<2>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[6,6a]C[6,6a]O[6])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	124.9450	0.000	1	124.9450	0.000	1	120.4336	6.386	8	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]Pt)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6,6a]C[6,6a]N[6])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]Pt)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Pt<4>,1|H<1>,2|C<3>}	C[6a](C[6,6a]C[6,6a]N[6])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|Pt<4>,1|H<1>,5|C<3>}	118.5088	0.613	4	118.5088	0.376	4	120.4336	6.386	8	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6,6a]-3:C[6,6a]-3:C[5a]-3:	C[5a](C[6a]C[6,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6,6a]C[6,6a]C[6])(C[6,6a]C[6,6a]S[6])(C[5a]C[5a]S[5a])	C[5a](C[6a]C[6,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[6,6a]C[6,6a]C[6])(C[6,6a]C[6,6a]S[6])(C[5a]C[5a]S[5a]){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	122.6330	0.000	1	122.6330	0.000	1	122.6330	0.000	1	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6a,6a]C[3x6a]N[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[3x6a]N[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H){1|C<4>,6|C<3>}	118.6420	2.837	6	118.6420	8.051	6	119.6672	5.351	19	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	118.8070	1.455	2	118.8070	2.118	2	119.6672	5.351	19	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){3|H<1>,5|C<3>}	119.0500	0.000	1	119.0500	0.000	1	119.6672	5.351	19	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){3|H<1>,5|C<3>}	120.0170	4.295	2	121.0753	12.584	3	119.6672	5.351	19	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){3|H<1>,5|C<3>}	123.1920	0.000	1	121.0753	12.584	3	119.6672	5.351	19	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[3x6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){2|H<1>,6|C<3>}	120.9760	1.250	2	120.9635	0.725	4	119.6672	5.351	19	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[3x6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){3|H<1>,5|C<3>}	120.9510	0.782	2	120.9635	0.725	4	119.6672	5.351	19	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a,6a]H){2|H<1>,6|C<3>}	117.7600	0.000	1	117.7600	0.000	1	119.6672	5.351	19	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(C[6a]C[6a]H){2|H<1>,6|C<3>}	120.1605	1.278	2	120.1605	1.633	2	119.6672	5.351	19	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5a]C[5a]S[5a])	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,5|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5a]C[5a]S[5a]){3|H<1>,7|C<3>}	122.0240	0.000	1	122.0240	0.000	1	118.9300	3.005	10	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5a]C[5a]S[5a])	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5a]C[5a]S[5a]){3|H<1>,7|C<3>}	121.1430	0.000	1	121.1430	0.000	1	118.9300	3.005	10	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5a]C[5a]S[5a])	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5a]C[5a]S[5a]){2|H<1>,8|C<3>}	118.2666	1.137	8	118.2666	1.294	8	118.9300	3.005	10	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911
727	181	643	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[6a]-3:C[5a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]C[5a])(C[5a]C[5a]S[5a])	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]C[5a])(C[5a]C[5a]S[5a]){1|S<2>,2|H<1>,7|C<3>}	121.8725	0.946	4	121.8725	0.894	4	121.8725	0.894	4	120.8174	2.823	492	120.8478	3.749	1120	124.5447	13.383	2911