727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[3x6]	3:3:2:	3:3:	3:3:4:	C[5a,6]-3:C[3x6]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6]-3:	C[3x6]-3:C[5a,6]-3:C[3x6]-4:	C[5a,6](C[5a,6]C[5,6,6]C[5a,6a])(C[3x6]C[3x6]2)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[6,6,6a]C[5a,6a])(C[5a,6]C[5a,6]C[3x6])	C[3x6](C[3x6]C[5,6,6]C[3x6])(C[5a,6]C[5a,6]S[5a])(C[3x6]C[6,6]2H)	C[5a,6](C[5a,6]C[5,6,6]C[5a,6a])(C[3x6]C[3x6]2)(S[5a]C[5a,6a]){1|H<1>,2|C<3>,5|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[3x6](C[3x6]C[5,6,6]C[3x6])(C[5a,6]C[5a,6]S[5a])(C[3x6]C[6,6]2H){3|C<3>,4|C<4>,5|H<1>}	122.8180	0.000	1	122.8180	0.000	1	122.8180	0.000	1	122.8180	0.000	1	122.8180	0.000	1	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6,6]	3:3:2:	3:3:	3:4:3:	C[5a,6]-3:C[6,6]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6]-4:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(C[6,6]C[6,6]C[6])(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]N[5a])	C[6,6](C[5a,6]C[5a,6]S[5a])(C[6,6]C[6,6]C[6]C)(C[6]C[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(C[6,6]C[6,6]C[6])(S[5a]C[5a]){1|C<3>,3|H<1>,4|C<4>}	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]N[5a]){2|C<4>,3|C<3>}	C[6,6](C[5a,6]C[5a,6]S[5a])(C[6,6]C[6,6]C[6]C)(C[6]C[6]H){1|C<3>,1|N<2>,3|C<4>,5|H<1>}	125.7157	0.453	3	125.7157	0.205	3	125.7157	0.205	3	125.7157	0.205	3	125.7157	0.205	3	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:3:1:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]C[6]H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]N[6]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]C[6]H){1|C<3>,1|N<3>,3|H<1>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6](C[5a,6]C[5a,6]S[5a])(C[6]N[6]H)(H){1|Ir<6>,3|C<3>}	125.8715	0.371	2	125.8715	0.138	2	125.8715	0.138	2	123.4894	2.342	24	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:3:1:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:O-1:	C[5a,6](C[5a,6]C[5a,6]C[5a])(S[5a]C[5a])(C[6]C[6]O)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[5a,6]O)(O)	C[5a,6](C[5a,6]C[5a,6]C[5a])(S[5a]C[5a])(C[6]C[6]O){1|O<1>,2|C<3>,2|H<1>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|O<1>,2|C<3>}	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[5a,6]O)(O){1|S<2>,3|C<3>}	124.0162	0.214	4	124.0162	0.046	4	122.9779	1.958	16	123.4894	2.342	24	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:3:1:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:O-1:	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]C[6]O)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])	C[6](C[5a,6]C[5a,6]S[5a])(C[6]N[6]O)(O)	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]C[6]O){1|C<3>,1|H<1>,1|N<3>,2|O<1>}	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[6](C[5a,6]C[5a,6]S[5a])(C[6]N[6]O)(O){1|H<1>,3|C<3>}	125.4560	0.000	1	125.4560	0.000	1	122.9779	1.958	16	123.4894	2.342	24	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:3:1:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:O-1:	C[5a,6](C[5a,6]C[5a]S[6])(S[5a]C[5a])(C[6]C[6]O)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Cl)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]N[6]C)(O)	C[5a,6](C[5a,6]C[5a]S[6])(S[5a]C[5a])(C[6]C[6]O){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>,2|O<1>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Cl){1|C<3>,1|H<1>,1|O<1>,1|S<4>}	C[6](C[5a,6]C[5a,6]S[5a])(C[6]N[6]C)(O){1|C<4>,1|S<4>,2|C<3>}	122.0457	0.101	3	122.0457	0.010	3	122.9779	1.958	16	123.4894	2.342	24	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:3:1:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:O-1:	C[5a,6](C[5a,6]C[5a]S[6])(S[5a]C[5a])(C[6]C[6]O)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]N[6]C)(O)	C[5a,6](C[5a,6]C[5a]S[6])(S[5a]C[5a])(C[6]C[6]O){1|C<3>,1|N<3>,2|H<1>,2|O<1>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<1>,1|S<4>}	C[6](C[5a,6]C[5a,6]S[5a])(C[6]N[6]C)(O){1|C<4>,1|S<4>,2|C<3>}	122.9666	0.585	7	122.9666	0.342	7	122.9779	1.958	16	123.4894	2.342	24	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:3:1:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:O-1:	C[5a,6](C[5a,6]C[6,6a]C[5a])(S[5a]C[5a])(C[6]C[6]O)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6,6a]O)(O)	C[5a,6](C[5a,6]C[6,6a]C[5a])(S[5a]C[5a])(C[6]C[6]O){1|O<1>,1|S<2>,3|C<3>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S){1|O<1>,3|C<3>}	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6,6a]O)(O){4|C<3>}	119.2230	0.000	1	119.2230	0.000	1	122.9779	1.958	16	123.4894	2.342	24	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:3:1:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[6]-3:S-1:	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]N[6]S)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br)	C[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(S)	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]N[6]S){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	C[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(S){1|H<1>,3|C<3>}	122.6220	0.000	1	122.6220	0.000	1	123.2463	0.348	3	123.4894	2.342	24	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:3:1:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[6]-3:S-1:	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]N[6]S)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(S)	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]N[6]S){1|C<3>,1|C<4>,3|H<1>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	C[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(S){1|H<1>,3|C<3>}	123.7950	0.000	1	123.7950	0.000	1	123.2463	0.348	3	123.4894	2.342	24	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:3:1:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[6]-3:S-1:	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]N[6]S)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]I)	C[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(S)	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]N[6]S){1|C<3>,1|C<4>,1|I<1>,2|H<1>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]I){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	C[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(S){1|H<1>,3|C<3>}	123.3220	0.000	1	123.3220	0.000	1	123.2463	0.348	3	123.4894	2.342	24	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:3:1:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:C[6,6a]-3:H-1:	C[5a,6](C[5a,6]C[5a,6a]S[6])(S[5a]C[5a,6a])(C[6]C[6,6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6,6a]C[6a])(H)	C[5a,6](C[5a,6]C[5a,6a]S[6])(S[5a]C[5a,6a])(C[6]C[6,6a]H){4|C<3>}	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[6](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6,6a]C[6a])(H){1|H<1>,1|S<2>,4|C<3>}	124.2420	0.000	1	124.2420	0.000	1	124.2420	0.000	1	123.4894	2.342	24	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:3:1:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:C[6,6a]-3:S-1:	C[5a,6](C[5a,6]C[5a,6a]O[6])(S[5a]C[5a,6a])(C[6]C[6,6a]S)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6,6a]C[6a])(S)	C[5a,6](C[5a,6]C[5a,6a]O[6])(S[5a]C[5a,6a])(C[6]C[6,6a]S){4|C<3>}	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[6](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6,6a]C[6a])(S){1|H<1>,1|O<2>,4|C<3>}	124.2880	0.000	1	124.2880	0.000	1	124.2880	0.000	1	123.4894	2.342	24	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:3:1:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:N[6]-3:H-1:	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]N[6]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]N[6]H){1|C<4>,1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|H<1>,2|N<3>}	C[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(H){1|H<1>,3|C<3>}	126.0860	0.000	1	126.0860	0.000	1	126.0860	0.000	1	123.4894	2.342	24	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:N-2:	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]C[6]N)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])	C[6](C[5a,6]C[5a,6]S[5a])(C[6]N[6]O)(NH)	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]C[6]N){1|C<3>,1|H<1>,1|N<3>,2|O<1>}	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[6](C[5a,6]C[5a,6]S[5a])(C[6]N[6]O)(NH){1|H<1>,3|C<3>}	126.3660	0.000	1	126.3660	0.000	1	126.3660	0.000	1	124.8452	1.090	4	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:O-2:	C[5a,6](C[5a,6]C[5a]S[6])(S[5a]C[5a])(C[6]C[6]O)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Cl)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]N[6]C)(OH)	C[5a,6](C[5a,6]C[5a]S[6])(S[5a]C[5a])(C[6]C[6]O){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>,2|O<1>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Cl){1|C<3>,1|H<1>,1|O<2>,1|S<4>}	C[6](C[5a,6]C[5a,6]S[5a])(C[6]N[6]C)(OH){1|C<4>,1|S<4>,2|C<3>}	124.2440	0.366	2	124.2440	0.134	2	124.3383	0.094	3	124.8452	1.090	4	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:O-2:	C[5a,6](C[5a,6]C[5a]S[6])(S[5a]C[5a])(C[6]C[6]O)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]N[6]C)(OH)	C[5a,6](C[5a,6]C[5a]S[6])(S[5a]C[5a])(C[6]C[6]O){1|C<3>,1|N<3>,2|H<1>,2|O<1>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>,1|S<4>}	C[6](C[5a,6]C[5a,6]S[5a])(C[6]N[6]C)(OH){1|C<4>,1|S<4>,2|C<3>}	124.5270	0.000	1	124.5270	0.000	1	124.3383	0.094	3	124.8452	1.090	4	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:C[6]-3:C-3:	C[5a,6](C[5a,6]C[5a,6a]O[6])(S[5a]C[5a,6a])(C[6]C[6]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]C)(CC[6a]O)	C[5a,6](C[5a,6]C[5a,6a]O[6])(S[5a]C[5a,6a])(C[6]C[6]C){1|C<4>,3|C<3>}	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[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]C)(CC[6a]O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	126.2340	0.000	1	126.2340	0.000	1	127.2263	1.052	3	127.2263	1.052	3	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:C[6]-3:C-3:	C[5a,6](C[5a,6]C[5a,6a]O[6])(S[5a]C[5a,6a])(C[6]C[6]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]C)(COO)	C[5a,6](C[5a,6]C[5a,6a]O[6])(S[5a]C[5a,6a])(C[6]C[6]C){1|C<4>,3|C<3>}	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[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]C)(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	127.1630	0.000	1	127.1630	0.000	1	127.2263	1.052	3	127.2263	1.052	3	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:C[6]-3:C-3:	C[5a,6](C[5a,6]C[5a,6a]O[6])(S[5a]C[5a,6a])(C[6]C[6]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]H)(COO)	C[5a,6](C[5a,6]C[5a,6a]O[6])(S[5a]C[5a,6a])(C[6]C[6]C){1|C<4>,1|H<1>,2|C<3>}	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[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]H)(COO){1|C<4>,1|O<2>,3|C<3>}	128.2820	0.000	1	128.2820	0.000	1	127.2263	1.052	3	127.2263	1.052	3	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:2:3:	3:3:	3:4:1:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:O-1:	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]C[6]O)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]HH)(O)	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]C[6]O){1|C<2>,1|C<4>,1|N<3>,4|H<1>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,1|O<1>,2|C<4>}	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]HH)(O){1|C<4>,2|C<3>,2|H<1>}	122.1730	0.000	1	122.1730	0.000	1	122.1730	0.000	1	122.1730	0.000	1	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:3:2:	3:2:	3:3:1:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:	C[5a,6]-3:C[5,6]-3:F-1:	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5,6]F)(S[5a]S[5a])	S[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a])	C[6](C[5a,6]C[5a,6]S[5a])(C[5,6]C[5,6]S[5])(F)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5,6]F)(S[5a]S[5a]){1|C<3>,1|C<4>,1|S<2>}	S[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a]){1|C<3>,1|F<1>,1|N<3>}	C[6](C[5a,6]C[5a,6]S[5a])(C[5,6]C[5,6]S[5])(F){1|N<3>,2|N<2>,2|S<2>}	125.6365	0.660	2	125.6365	0.435	2	125.6365	0.435	2	125.3503	0.363	6	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:3:2:	3:2:	3:3:1:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:	C[5a,6]-3:C[6,6]-3:H-1:	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]H)(S[5a]S[5a])	S[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a])	C[6](C[5a,6]C[5a,6]S[5a])(C[6,6]C[6,6]S[6])(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]H)(S[5a]S[5a]){1|C<3>,1|C<4>,1|S<2>}	S[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a]){1|C<3>,1|H<1>,1|N<3>}	C[6](C[5a,6]C[5a,6]S[5a])(C[6,6]C[6,6]S[6])(H){1|C<3>,1|N<3>,1|S<2>,2|N<2>}	125.7275	0.226	2	125.2073	0.378	4	125.2073	0.378	4	125.3503	0.363	6	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:3:2:	3:2:	3:3:1:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:	C[5a,6]-3:C[6,6]-3:H-1:	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]H)(S[5a]S[5a])	S[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a])	C[6](C[5a,6]C[5a,6]S[5a])(C[6,6]C[6,6]S[6])(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]H)(S[5a]S[5a]){1|C<3>,1|C<4>,1|S<2>}	S[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a]){1|C<3>,1|H<1>,1|N<3>}	C[6](C[5a,6]C[5a,6]S[5a])(C[6,6]C[6,6]S[6])(H){1|N<3>,1|S<2>,3|N<2>}	124.6870	0.000	2	125.2073	0.378	4	125.2073	0.378	4	125.3503	0.363	6	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:3:2:	3:3:	3:3:1:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:O-1:	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5a,6]O)(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[6](C[5a,6]C[5a,6]C[5a])(C[5a,6]C[5a,6]S[5a])(O)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5a,6]O)(S[5a]C[5a]){1|O<1>,2|C<3>,2|H<1>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|O<1>,2|C<3>}	C[6](C[5a,6]C[5a,6]C[5a])(C[5a,6]C[5a,6]S[5a])(O){1|H<1>,1|S<2>,4|C<3>}	121.7980	0.000	1	121.7980	0.000	1	122.6285	1.379	2	122.5745	0.489	4	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:3:2:	3:3:	3:3:1:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:O-1:	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5a,6]O)(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]I)	C[6](C[5a,6]C[5a,6]C[5a])(C[5a,6]C[5a,6]S[5a])(O)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5a,6]O)(S[5a]C[5a]){1|H<1>,1|I<1>,1|O<1>,2|C<3>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]I){1|H<1>,1|O<1>,2|C<3>}	C[6](C[5a,6]C[5a,6]C[5a])(C[5a,6]C[5a,6]S[5a])(O){1|H<1>,1|S<2>,4|C<3>}	123.4590	0.000	1	123.4590	0.000	1	122.6285	1.379	2	122.5745	0.489	4	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:3:2:	3:3:	3:3:1:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6a]-3:O-1:	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6a]O)(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)	C[6](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6,6a]C[6a])(O)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6a]O)(S[5a]C[5a]){1|O<1>,1|S<2>,3|C<3>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S){1|O<1>,3|C<3>}	C[6](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6,6a]C[6a])(O){1|H<1>,5|C<3>}	122.5205	0.274	2	122.5205	0.075	2	122.5205	0.075	2	122.5745	0.489	4	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[6,6a]-3:C-2:	C[5a,6](C[5a,6]C[5a,6]S[6])(C[6]C[6,6a]C)(S[5a]C[5a,6])	S[5a](C[5a,6]C[5a,6]C[6])2	C[6](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6,6a]C[6a])(CC)	C[5a,6](C[5a,6]C[5a,6]S[6])(C[6]C[6,6a]C)(S[5a]C[5a,6]){1|S<2>,3|C<3>}	S[5a](C[5a,6]C[5a,6]C[6])2{2|C<2>,2|C<3>,2|S<2>}	C[6](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6,6a]C[6a])(CC){1|H<1>,1|S<2>,4|C<3>}	124.3205	0.095	2	124.3205	0.009	2	124.3205	0.009	2	124.0957	0.156	3	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:3:2:	3:3:	3:3:2:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6a]-3:P[6]-2:	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[6]C[6a]P[6])(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[6](C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]2)(P[6]C[5a,6])	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[6]C[6a]P[6])(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|P<2>,2|C<3>}	C[6](C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]2)(P[6]C[5a,6]){1|S<2>,2|H<1>,5|C<3>}	123.6460	0.000	1	123.6460	0.000	1	123.6460	0.000	1	124.0957	0.156	3	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[6]	3:3:2:	3:3:	3:4:1:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5,6]-4:O-1:	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]O)(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[6](C[5a,6]C[5a,6]S[5a])(C[5,6]N[5,6]C[5]H)(O)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]O)(S[5a]C[5a]){1|C<4>,1|N<3>,5|H<1>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|O<1>,2|C<4>}	C[6](C[5a,6]C[5a,6]S[5a])(C[5,6]N[5,6]C[5]H)(O){2|C<4>,2|H<1>,3|C<3>}	123.3210	0.000	1	123.3210	0.000	1	123.3210	0.000	1	123.3210	0.000	1	124.0214	2.801	46	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	2:2:3:	3:2:	3:3:3:	N[5a]-2:S[5a]-2:C[6]-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6]-3:C[6]-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])	C[6](C[5a]N[5a]S[5a])(C[6]C[6]H)(C[6]N[6]H)	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>}	C[6](C[5a]N[5a]S[5a])(C[6]C[6]H)(C[6]N[6]H){1|Ni<6>,1|H<1>,1|N<2>,2|C<3>}	127.4220	0.000	1	127.4220	0.000	1	127.4220	0.000	1	127.4220	0.000	1	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[6]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:S[6]-2:S[6]-2:	C[5a](S[5a]C[5,5a])2(C[6]S[6]2)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[6])	C[6](C[5a]S[5a]2)(S[6]C[6])2	C[5a](S[5a]C[5,5a])2(C[6]S[6]2){1|C<2>,1|C<4>,2|S<2>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[6]){1|C<3>,3|S<2>}	C[6](C[5a]S[5a]2)(S[6]C[6])2{1|C<4>,2|C<3>,2|H<1>}	122.2440	0.563	2	122.2011	0.128	24	122.2011	0.128	24	122.2011	0.128	24	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[6]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:S[6]-2:S[6]-2:	C[5a](S[5a]C[5,5a])2(C[6]S[6]2)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[6])	C[6](C[5a]S[5a]2)(S[6]C[6])2	C[5a](S[5a]C[5,5a])2(C[6]S[6]2){2|C<4>,2|S<2>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[6]){1|C<3>,3|S<2>}	C[6](C[5a]S[5a]2)(S[6]C[6])2{1|C<4>,2|C<3>,4|H<1>}	122.1972	0.353	22	122.2011	0.128	24	122.2011	0.128	24	122.2011	0.128	24	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-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])	C[6](C[5a]N[5a]S[5a])(C[6]C[6]H)2	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>}	C[6](C[5a]N[5a]S[5a])(C[6]C[6]H)2{1|N<3>,2|C<3>,2|H<1>}	123.9230	0.000	1	123.9230	0.000	1	123.9230	0.000	1	122.6990	1.924	9	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-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])	C[6](C[5a]N[5a]S[5a])(C[6]C[4,5]C[6])(C[6]C[6]O)	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>}	C[6](C[5a]N[5a]S[5a])(C[6]C[4,5]C[6])(C[6]C[6]O){1|C<4>,2|H<1>,2|O<2>,3|C<3>}	119.5180	0.000	1	119.5180	0.000	1	121.5450	8.217	2	122.6990	1.924	9	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-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])	C[6](C[5a]N[5a]S[5a])(C[6]C[6,6a]H)(C[6]O[6]N)	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>}	C[6](C[5a]N[5a]S[5a])(C[6]C[6,6a]H)(C[6]O[6]N){4|C<3>}	123.5720	0.000	1	123.5720	0.000	1	121.5450	8.217	2	122.6990	1.924	9	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-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)	C[6](C[5a]N[5a]S[5a])(C[6]C[6]H)2	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>}	C[6](C[5a]N[5a]S[5a])(C[6]C[6]H)2{1|N<3>,2|C<3>,2|H<1>}	123.1240	0.000	1	123.1240	0.000	1	122.8797	0.563	6	122.6990	1.924	9	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-3:	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])	C[6](C[5a]N[5a]S[5a])(C[6]C[6]H)2	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>}	C[6](C[5a]N[5a]S[5a])(C[6]C[6]H)2{1|C<3>,1|N<2>,1|N<3>,2|H<1>}	122.2930	0.178	3	122.2930	0.032	3	122.8797	0.563	6	122.6990	1.924	9	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-3:	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)	C[6](C[5a]N[5a]S[5a])(C[6]C[6]H)2	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>}	C[6](C[5a]N[5a]S[5a])(C[6]C[6]H)2{1|C<3>,1|N<2>,1|N<3>,2|H<1>}	123.6375	0.715	2	123.6375	0.511	2	122.8797	0.563	6	122.6990	1.924	9	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:2:	3:3:	3:3:2:	C[6]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:N[6]-2:	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])	C[6](C[5a]N[5a]S[5a])(C[6]C[6]H)(N[6]C[6])	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>}	C[6](C[5a]N[5a]S[5a])(C[6]C[6]H)(N[6]C[6]){1|H<1>,3|C<3>}	118.4780	0.000	1	118.4780	0.000	1	118.4780	0.000	1	119.2685	1.250	2	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:2:	3:3:	3:3:2:	C[6]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:O[6]-2:	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)	C[6](C[5a]N[5a]S[5a])(C[6]C[6]H)(O[6]C[6])	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>}	C[6](C[5a]N[5a]S[5a])(C[6]C[6]H)(O[6]C[6]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	120.0590	0.000	1	120.0590	0.000	1	120.0590	0.000	1	119.2685	1.250	2	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:2:	3:3:	3:3:3:	C[6]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:N[6]-3:	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])	C[6](C[5a]N[5a]S[5a])(C[6]C[6]H)(N[6]C[6]H)	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>}	C[6](C[5a]N[5a]S[5a])(C[6]C[6]H)(N[6]C[6]H){1|N<2>,2|C<3>,2|H<1>}	125.0290	0.000	1	125.0290	0.000	1	125.0290	0.000	1	122.0629	5.419	7	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:2:	3:3:	3:3:3:	C[6]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-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)	C[6](C[5a]N[5a]S[5a])(N[6]C[6]Re)(C[6]C[6]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>}	C[6](C[5a]N[5a]S[5a])(N[6]C[6]Re)(C[6]C[6]H){5|C<3>}	121.5685	2.110	6	121.5685	4.450	6	121.5685	4.450	6	122.0629	5.419	7	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[6]-2:O[6]-2:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]N[6]O[6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6](C[5a]C[5a]S[5a])(N[6]N[6])(O[6]C[6])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]N[6]O[6]){1|C<4>,1|N<3>,2|C<3>}	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[6](C[5a]C[5a]S[5a])(N[6]N[6])(O[6]C[6]){3|C<3>,4|H<1>}	118.5540	0.000	1	118.5540	0.000	1	118.5540	0.000	1	117.1000	1.586	3	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-2:N[6]-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]N[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(N[6]C[6,6])(N[6]S[6])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]N[6]2){1|C<3>,1|S<2>,2|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|H<1>,2|N<2>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6,6])(N[6]S[6]){1|H<1>,1|N<3>,3|C<3>}	116.3730	0.000	2	116.3730	0.000	2	116.3730	0.000	2	117.1000	1.586	3	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:2:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-2:N[6]-3:	C[5a](C[5a]C[5a]Ir)(S[5a]C[5a])(C[6]N[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(N[6]C[6,6a])(N[6]C[6]Ir)	C[5a](C[5a]C[5a]Ir)(S[5a]C[5a])(C[6]N[6]2){2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Ir<6>,1|H<1>,1|N<2>,1|N<3>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6,6a])(N[6]C[6]Ir){1|H<1>,4|C<3>}	127.1135	0.571	2	127.1135	0.326	2	127.1135	0.326	2	127.1135	0.326	2	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:S[6]-3:N[6]-2:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]N[6]S[6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6](C[5a]C[5a]S[5a])(S[6]C[6]O)(N[6]O[6])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]N[6]S[6]){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	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[6](C[5a]C[5a]S[5a])(S[6]C[6]O)(N[6]O[6]){1|C<4>,2|C<3>,3|H<1>}	119.5690	0.000	1	119.5690	0.000	1	119.5690	0.000	1	124.2556	26.818	7	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:N[6]-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]N[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(N[6]C[6,6a]H)(N[6]S[6])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]N[6]2){1|C<3>,1|S<2>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6,6a]H)(N[6]S[6]){1|H<1>,4|C<3>}	118.2710	0.000	1	118.3325	0.008	2	125.0367	27.057	6	124.2556	26.818	7	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:N[6]-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]N[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(N[6]C[6,6a]H)(N[6]S[6])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]N[6]2){1|C<3>,1|S<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6,6a]H)(N[6]S[6]){1|H<1>,1|O<1>,4|C<3>}	118.3940	0.000	1	118.3325	0.008	2	125.0367	27.057	6	124.2556	26.818	7	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:N[6]-2:	C[5a](C[5a]C[5a]Ir)(S[5a]C[5a])(C[6]N[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(N[6]C[6,6a]Ir)(N[6]C[6])	C[5a](C[5a]C[5a]Ir)(S[5a]C[5a])(C[6]N[6]2){2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Ir<6>,1|H<1>,1|N<2>,1|N<3>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6,6a]Ir)(N[6]C[6]){1|N<3>,4|C<3>}	128.3535	0.305	2	128.3887	0.147	4	125.0367	27.057	6	124.2556	26.818	7	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:N[6]-2:	C[5a](C[5a]C[5a]Ir)(S[5a]C[5a])(C[6]N[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(N[6]C[6,6a]Ir)(N[6]C[6])	C[5a](C[5a]C[5a]Ir)(S[5a]C[5a])(C[6]N[6]2){2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Ir<6>,1|H<1>,1|N<2>,1|N<3>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6,6a]Ir)(N[6]C[6]){1|O<2>,4|C<3>}	128.4240	0.585	2	128.3887	0.147	4	125.0367	27.057	6	124.2556	26.818	7	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]C[5a,6]C[6])(C[5a]C[5a,6]H)	C[6](C[5a]C[5a,6]S[5a])(C[6]C[6]O)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(C[6]C[6]2){1|C<4>,1|H<1>,1|O<1>,2|C<3>,2|O<2>}	S[5a](C[5a]C[5a,6]C[6])(C[5a]C[5a,6]H){2|C<3>,2|O<2>}	C[6](C[5a]C[5a,6]S[5a])(C[6]C[6]O)2{1|O<1>,2|O<2>,3|C<3>}	122.3970	0.000	1	122.3970	0.000	1	122.3970	0.000	1	122.8316	5.761	42	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]C[6]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6](C[5a]C[5a]S[5a])(C[6]C[6]H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]C[6]2){2|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){2|H<1>,4|C<3>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6]H)2{1|H<1>,1|N<3>,4|C<3>}	121.6020	0.000	1	121.6020	0.000	1	121.6020	0.000	1	122.8316	5.761	42	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a,6a]Ir)(S[5a]C[5a,6a])(C[6]C[6]N[6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6](C[5a]C[5a]S[5a])(N[6]C[6,6a]Ir)(C[6]C[6]H)	C[5a](C[5a]C[5a,6a]Ir)(S[5a]C[5a,6a])(C[6]C[6]N[6]){1|H<1>,4|C<3>}	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[6](C[5a]C[5a]S[5a])(N[6]C[6,6a]Ir)(C[6]C[6]H){1|C<4>,4|C<3>}	125.9815	0.025	2	125.9815	0.001	2	125.5116	0.924	17	122.8316	5.761	42	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a,6a]Ir)(S[5a]C[5a,6a])(C[6]C[6]N[6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Ir)(C[6]C[6]H)	C[5a](C[5a]C[5a,6a]Ir)(S[5a]C[5a,6a])(C[6]C[6]N[6]){1|H<1>,4|C<3>}	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[6](C[5a]C[5a]S[5a])(N[6]C[6]Ir)(C[6]C[6]H){1|C<5>,1|H<1>,3|C<3>}	125.7615	0.715	2	125.7039	0.441	12	125.5116	0.924	17	122.8316	5.761	42	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a,6a]Ir)(S[5a]C[5a,6a])(C[6]C[6]N[6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Ir)(C[6]C[6]H)	C[5a](C[5a]C[5a,6a]Ir)(S[5a]C[5a,6a])(C[6]C[6]N[6]){1|H<1>,4|C<3>}	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[6](C[5a]C[5a]S[5a])(N[6]C[6]Ir)(C[6]C[6]H){2|H<1>,3|C<3>}	125.6366	0.827	7	125.7039	0.441	12	125.5116	0.924	17	122.8316	5.761	42	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a,6a]Ir)(S[5a]C[5a,6a])(C[6]C[6]N[6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Ir)(C[6]C[6]H)	C[5a](C[5a]C[5a,6a]Ir)(S[5a]C[5a,6a])(C[6]C[6]N[6]){1|H<1>,4|C<3>}	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[6](C[5a]C[5a]S[5a])(N[6]C[6]Ir)(C[6]C[6]H){2|H<1>,3|C<3>}	125.8227	0.282	3	125.7039	0.441	12	125.5116	0.924	17	122.8316	5.761	42	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a,6a]Pd)(S[5a]C[5a,6a])(C[6]C[6]N[6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Pd)(C[6]C[6]H)	C[5a](C[5a]C[5a,6a]Pd)(S[5a]C[5a,6a])(C[6]C[6]N[6]){1|H<1>,4|C<3>}	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[6](C[5a]C[5a]S[5a])(N[6]C[6]Pd)(C[6]C[6]H){2|H<1>,3|C<3>}	123.4775	0.309	2	123.4775	0.095	2	125.5116	0.924	17	122.8316	5.761	42	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a,6a]Pt)(S[5a]C[5a,6a])(C[6]C[6]N[6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Pt)(C[6]C[6]H)	C[5a](C[5a]C[5a,6a]Pt)(S[5a]C[5a,6a])(C[6]C[6]N[6]){1|H<1>,4|C<3>}	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[6](C[5a]C[5a]S[5a])(N[6]C[6]Pt)(C[6]C[6]H){2|H<1>,3|C<3>}	126.3320	0.000	1	126.3320	0.000	1	125.5116	0.924	17	122.8316	5.761	42	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])	C[6](C[5a]C[5a]S[5a])(C[6]C[6]H)2	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(C[6]C[6]2){3|H<1>,5|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6]){1|H<1>,5|C<3>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6]H)2{1|N<3>,2|H<1>,3|C<3>}	119.5995	0.453	2	119.5995	0.205	2	120.9231	0.630	23	122.8316	5.761	42	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)	C[6](C[5a]C[5a]S[5a])(C[6]C[6]H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6]H)2{1|H<1>,1|N<3>,4|C<3>}	121.3855	0.633	2	121.3855	0.401	2	120.9231	0.630	23	122.8316	5.761	42	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)	C[6](C[5a]C[5a]S[5a])(C[6]C[6]H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|C<4>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6]H)2{1|N<3>,2|C<3>,3|H<1>}	121.8760	0.000	1	121.8760	0.000	1	120.9231	0.630	23	122.8316	5.761	42	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(C[6]C[6,6a]H)(C[6]N[6]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|C<3>,1|N<3>,4|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6,6a]H)(C[6]N[6]H){1|Cd<6>,1|H<1>,4|C<3>}	120.9932	1.125	4	120.9932	1.265	4	120.9231	0.630	23	122.8316	5.761	42	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(C[6]C[6]C)(C[6]C[6]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6]C)(C[6]C[6]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	121.3750	0.000	1	121.3750	0.000	1	120.9231	0.630	23	122.8316	5.761	42	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(C[6]C[6]H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|Br<1>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Br<1>,1|H<1>,2|C<3>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6]H)2{1|H<1>,1|N<3>,4|C<3>}	120.8478	0.268	4	120.9637	0.058	7	120.9231	0.630	23	122.8316	5.761	42	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(C[6]C[6]H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){2|C<3>,4|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6]H)2{1|H<1>,1|N<3>,4|C<3>}	121.1183	0.060	3	120.9637	0.058	7	120.9231	0.630	23	122.8316	5.761	42	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)	C[6](C[5a]C[5a]S[5a])(C[6]C[6]H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|N<2>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N){2|C<3>,2|H<1>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6]H)2{1|H<1>,1|N<3>,4|C<3>}	119.7240	0.000	1	120.8820	0.803	6	120.9231	0.630	23	122.8316	5.761	42	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)	C[6](C[5a]C[5a]S[5a])(C[6]C[6]H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|N<3>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N){2|C<3>,2|H<1>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6]H)2{1|H<1>,1|N<3>,4|C<3>}	121.1136	0.776	5	120.8820	0.803	6	120.9231	0.630	23	122.8316	5.761	42	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:3:4:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N[6])	C[6](C[5a]C[5a]S[5a])(C[6]C[6,6]H)(C[6]C[6]HH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N[6]){1|C<3>,2|H<1>,3|C<4>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6,6]H)(C[6]C[6]HH){1|C<4>,3|C<3>,3|H<1>}	120.8080	0.000	1	120.8080	0.000	1	120.8080	0.000	1	120.8080	0.000	1	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:4:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]C[6]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6](C[5a]C[5a]S[5a])(C[6]C[5,6]HH)(C[6]C[5,6]H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]C[6]2){2|C<3>,2|C<4>,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[6](C[5a]C[5a]S[5a])(C[6]C[5,6]HH)(C[6]C[5,6]H){1|N<4>,2|C<3>,2|C<4>,3|H<1>}	120.4760	0.000	1	120.4760	0.000	1	120.4760	0.000	1	121.0130	0.577	2	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:4:3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)(C[6]C[6]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|C<3>,1|C<4>,5|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)(C[6]C[6]H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	121.5500	0.000	1	121.5500	0.000	1	121.5500	0.000	1	121.0130	0.577	2	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(C[6]C[6]CC)(C[6]C[6]HH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|C<3>,1|C<4>,2|C<2>,4|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<4>,2|H<1>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6]CC)(C[6]C[6]HH){3|C<3>,4|H<1>}	124.9870	0.000	1	124.9870	0.000	1	124.1945	1.256	2	124.1945	1.256	2	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]S)	C[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(C[6]C[6]2){1|S<1>,2|C<4>,5|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]S){1|H<1>,1|O<1>,2|C<4>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	123.4020	0.000	1	123.4020	0.000	1	124.1945	1.256	2	124.1945	1.256	2	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:2:3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-2:C[6]-3:	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(N[6]N[5a,6])(C[6]S[6]C)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|S<2>,2|N<3>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[6](C[5a]C[5a]S[5a])(N[6]N[5a,6])(C[6]S[6]C){1|H<1>,4|C<3>}	119.6330	0.000	1	119.6330	0.000	1	119.6330	0.000	1	120.6835	2.207	2	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:2:3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[6]-2:C[6]-3:	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(O[6]C[6,6a])(C[6]C[6]H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|O<2>,2|H<1>}	C[6](C[5a]C[5a]S[5a])(O[6]C[6,6a])(C[6]C[6]H){2|H<1>,5|C<3>}	121.7340	0.000	1	121.7340	0.000	1	121.7340	0.000	1	120.6835	2.207	2	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:2:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:N[6]-2:	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(C[6]C[5a]N[6])(N[6]C[6,6a])	C[5a](C[6]C[6]N[6])(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[6])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6](C[5a]C[5a]S[5a])(C[6]C[5a]N[6])(N[6]C[6,6a]){1|S<2>,2|H<1>,5|C<3>}	117.6840	0.882	2	117.6840	0.779	2	118.3085	1.302	4	119.6112	9.461	5	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:2:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:N[6]-2:	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(C[6]C[5a]N[6])(N[6]C[6])	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6](C[5a]C[5a]S[5a])(C[6]C[5a]N[6])(N[6]C[6]){1|C<4>,1|S<2>,3|C<3>,3|H<1>}	118.9330	1.252	2	118.9330	1.566	2	118.3085	1.302	4	119.6112	9.461	5	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:2:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:O[6]-2:	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(C[6]S[6]S)(O[6]C[6])	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>,2|S<2>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|O<2>,2|H<1>}	C[6](C[5a]C[5a]S[5a])(C[6]S[6]S)(O[6]C[6]){1|C<4>,1|H<1>,3|C<3>}	124.8220	0.000	1	124.8220	0.000	1	124.8220	0.000	1	119.6112	9.461	5	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5,5a]Ir)(C[6]C[6]N[6])(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6])	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Ir)(C[6]C[6]H)	C[5a](C[5a]C[5,5a]Ir)(C[6]C[6]N[6])(S[5a]C[5,5a]){1|H<1>,1|P<4>,3|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6]){1|Ir<6>,1|N<3>,1|P<4>,1|S<2>,2|C<3>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Ir)(C[6]C[6]H){2|H<1>,3|C<3>}	126.8400	0.000	1	126.8400	0.000	1	126.8400	0.000	1	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6,6a]-3:C[5a]-3:N[6]-3:	C[5a](C[5a]C[5a,6a]Ir)(C[6]C[6,6a]N[6])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]S[5a])(N[6]C[6]Ir)	C[5a](C[5a]C[5a,6a]Ir)(C[6]C[6,6a]N[6])(S[5a]C[5a,6a]){5|C<3>}	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[6](C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]S[5a])(N[6]C[6]Ir){2|H<1>,5|C<3>}	127.4920	1.662	2	127.4920	2.761	2	127.4920	2.761	2	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a]Au)(C[6]C[6]N[6])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Au)(C[6]C[6]H)	C[5a](C[5a]C[5a]Au)(C[6]C[6]N[6])(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Au<4>,1|C<3>,1|H<1>,1|N<3>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Au)(C[6]C[6]H){2|H<1>,3|C<3>}	126.3400	0.000	1	126.3400	0.000	1	126.5971	2.355	45	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a]Ir)(C[6]C[6]N[6])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(N[6]C[6,6a]Ir)(C[6]C[6]H)	C[5a](C[5a]C[5a]Ir)(C[6]C[6]N[6])(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Ir<6>,1|C<3>,1|H<1>,1|N<3>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6,6a]Ir)(C[6]C[6]H){1|C<4>,4|C<3>}	127.2695	0.786	2	127.2695	0.617	2	126.5971	2.355	45	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a]Ir)(C[6]C[6]N[6])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Ir)(C[6]C[6]H)	C[5a](C[5a]C[5a]Ir)(C[6]C[6]N[6])(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Ir<6>,1|C<3>,1|H<1>,1|N<3>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Ir)(C[6]C[6]H){2|H<1>,3|C<3>}	128.2562	0.371	10	128.2562	0.138	10	126.5971	2.355	45	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a]Pd)(C[6]C[6]N[6])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Pd)(C[6]C[6]H)	C[5a](C[5a]C[5a]Pd)(C[6]C[6]N[6])(S[5a]C[5a]){2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2){1|Pd<4>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Pd)(C[6]C[6]H){2|H<1>,3|C<3>}	123.8240	0.000	1	123.8240	0.000	1	126.5971	2.355	45	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a]Pd)(C[6]C[6]N[6])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Pd)(C[6]C[6]H)	C[5a](C[5a]C[5a]Pd)(C[6]C[6]N[6])(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Pd<4>,1|C<3>,1|H<1>,1|N<3>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Pd)(C[6]C[6]H){2|H<1>,3|C<3>}	124.9006	0.773	5	124.9006	0.598	5	126.5971	2.355	45	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Pt)(C[6]C[6]H)	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a]){1|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2){1|Pt<4>,1|N<3>,4|C<3>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Pt)(C[6]C[6]H){2|H<1>,3|C<3>}	126.6973	0.434	3	126.6973	0.189	3	126.5971	2.355	45	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Pt)(C[6]C[6]H)	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C){1|Pt<4>,1|C<3>,1|H<1>,1|N<3>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Pt)(C[6]C[6]H){1|H<1>,1|N<3>,3|C<3>}	128.5085	0.859	2	127.4588	2.912	5	126.5971	2.355	45	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Pt)(C[6]C[6]H)	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C){1|Pt<4>,1|C<3>,1|H<1>,1|N<3>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Pt)(C[6]C[6]H){2|H<1>,3|C<3>}	126.7590	1.902	3	127.4588	2.912	5	126.5971	2.355	45	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Pt)(C[6]C[6]H)	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Pt<4>,1|C<3>,1|H<1>,1|N<3>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Pt)(C[6]C[6]H){1|C<4>,1|H<1>,3|C<3>}	125.5569	0.417	8	125.9235	1.415	15	126.5971	2.355	45	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Pt)(C[6]C[6]H)	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Pt<4>,1|C<3>,1|H<1>,1|N<3>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Pt)(C[6]C[6]H){2|H<1>,3|C<3>}	126.3426	1.648	7	125.9235	1.415	15	126.5971	2.355	45	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]Si)	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Pt)(C[6]C[6]H)	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a]){1|Si<4>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]Si){1|Pt<4>,1|C<3>,1|H<1>,1|N<3>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Pt)(C[6]C[6]H){2|H<1>,3|C<3>}	128.3020	0.000	1	128.3020	0.000	1	126.5971	2.355	45	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a]Re)(C[6]C[6]N[6])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Re)(C[6]C[6]H)	C[5a](C[5a]C[5a]Re)(C[6]C[6]N[6])(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Re<6>,1|C<3>,1|H<1>,1|N<3>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6]Re)(C[6]C[6]H){2|H<1>,3|C<3>}	125.3710	0.000	1	125.3710	0.000	1	126.5971	2.355	45	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:C[6]-3:	C[5a](C[5a]C[5a]Ru)(C[6]C[6]N[6])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(N[6]C[6,6]Ru)(C[6]C[6]H)	C[5a](C[5a]C[5a]Ru)(C[6]C[6]N[6])(S[5a]C[5a]){2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Ru<5>,1|C<3>,1|H<1>,1|N<3>}	C[6](C[5a]C[5a]S[5a])(N[6]C[6,6]Ru)(C[6]C[6]H){1|H<1>,1|N<3>,3|C<3>}	125.1880	0.000	1	125.1880	0.000	1	126.5971	2.355	45	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6]-3:C[5a]-3:N[6]-3:	C[5a](C[6]C[5,6]N[6])(C[5a]C[5a]Pt)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)	C[6](C[5,6]C[5,6]C[5])(C[5a]C[5a]S[5a])(N[6]C[6]Pt)	C[5a](C[6]C[5,6]N[6])(C[5a]C[5a]Pt)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2){1|Pt<4>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[6](C[5,6]C[5,6]C[5])(C[5a]C[5a]S[5a])(N[6]C[6]Pt){2|C<4>,3|C<3>,3|H<1>}	129.1360	0.000	1	129.1360	0.000	1	129.3185	0.053	4	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6]-3:C[5a]-3:N[6]-3:	C[5a](C[6]C[5,6]N[6])(C[5a]C[5a]Pt)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5,6]C[5,6]C[5])(C[5a]C[5a]S[5a])(N[6]C[6]Pt)	C[5a](C[6]C[5,6]N[6])(C[5a]C[5a]Pt)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Pt<4>,1|C<3>,1|H<1>,1|N<3>}	C[6](C[5,6]C[5,6]C[5])(C[5a]C[5a]S[5a])(N[6]C[6]Pt){2|C<4>,3|C<3>,3|H<1>}	129.3793	0.240	3	129.3793	0.058	3	129.3185	0.053	4	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)	C[6](C[5a,6]N[5a,6]C[5a])2(C[5a]C[5a]S[5a])	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|N<3>,3|C<3>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[6](C[5a,6]N[5a,6]C[5a])2(C[5a]C[5a]S[5a]){1|B<4>,3|H<1>,6|C<3>}	121.8860	0.000	1	121.8860	0.000	1	120.7285	2.084	8	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]Br)	C[6](C[5a,6]N[5a,6,6]C[5a])2(C[5a]C[5a]S[5a])	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>,2|N<3>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]Br){2|C<3>,2|H<1>}	C[6](C[5a,6]N[5a,6,6]C[5a])2(C[5a]C[5a]S[5a]){1|B<4>,3|H<1>,6|C<3>}	121.5150	1.358	3	121.5150	1.843	3	120.7285	2.084	8	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a,6]N[5a,6]C[5a])2(C[5a]C[5a]S[5a])	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,2|H<1>,2|N<3>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6](C[5a,6]N[5a,6]C[5a])2(C[5a]C[5a]S[5a]){1|B<4>,1|H<1>,2|C<4>,6|C<3>}	118.3910	0.000	1	119.8970	4.536	2	120.7285	2.084	8	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a,6]N[5a,6]C[5a])2(C[5a]C[5a]S[5a])	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,2|H<1>,2|N<3>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6](C[5a,6]N[5a,6]C[5a])2(C[5a]C[5a]S[5a]){1|B<4>,3|H<1>,6|C<3>}	121.4030	0.000	1	119.8970	4.536	2	120.7285	2.084	8	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]I)	C[6](C[5a,6]N[5a,6]C[5a])2(C[5a]C[5a]S[5a])	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|I<1>,2|C<3>,2|N<3>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]I){2|C<3>,2|H<1>}	C[6](C[5a,6]N[5a,6]C[5a])2(C[5a]C[5a]S[5a]){1|B<4>,3|H<1>,6|C<3>}	119.9910	0.000	1	119.9910	0.000	1	120.7285	2.084	8	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])	C[6](C[5a,6]N[5a,6]C[5a])2(C[5a]C[5a]S[5a])	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|N<3>,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[6](C[5a,6]N[5a,6]C[5a])2(C[5a]C[5a]S[5a]){1|B<4>,1|H<1>,2|C<4>,6|C<3>}	119.6120	0.000	1	119.6120	0.000	1	120.7285	2.084	8	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:N[6]-3:	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(C[6]C[5a]N[6])(N[6]C[6,6a]H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[6](C[5a]C[5a]S[5a])(C[6]C[5a]N[6])(N[6]C[6,6a]H){1|H<1>,1|S<2>,5|C<3>}	123.0265	1.845	2	123.0265	3.403	2	123.0265	3.403	2	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[6,6a]-3:C[5a]-3:C[6]-3:	C[5a](C[6]C[6,6a]C[6])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]S[5a])(C[6]C[6]C)	C[5a](C[6]C[6,6a]C[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<4>,3|C<3>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]S[5a])(C[6]C[6]C){2|H<1>,7|C<3>}	122.9980	0.000	1	122.9980	0.000	1	122.9980	0.000	1	125.8864	7.064	63	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:3:4:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6]-3:C[5a]-3:C[6]-4:	C[5a](C[6]C[5,6]C[6])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5,6]C[5,6]C[5])(C[5a]C[5a]S[5a])(C[6]C[6]CH)	C[5a](C[6]C[5,6]C[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,3|C<4>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5])(C[5a]C[5a]S[5a])(C[6]C[6]CH){1|C<4>,1|O<1>,1|O<2>,2|H<1>,5|C<3>}	122.5890	0.000	1	122.5890	0.000	1	122.5890	0.000	1	122.5890	0.000	1	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:4:2:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:N[6]-2:	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]Cl)	C[6](C[5a]C[5a]S[5a])(C[6]S[6]HH)(N[6]N[6])	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|Cl<1>,1|N<2>,1|S<2>,3|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]Cl){1|C<4>,1|N<2>,2|H<1>}	C[6](C[5a]C[5a]S[5a])(C[6]S[6]HH)(N[6]N[6]){1|H<1>,3|C<3>}	120.9785	0.309	2	120.9785	0.095	2	120.0200	2.804	3	120.0200	2.804	3	123.6131	9.872	176	123.7206	8.324	226
727	181	762	0:SP2_SP2_SP2	C[5a]	S[5a]	C[6]	3:3:2:	3:3:	3:4:2:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:N[6]-2:	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[6](C[5a]C[5a]S[5a])(C[6]C[6]CC)(N[6]N[6])	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<4>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|N<2>,2|H<1>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6]CC)(N[6]N[6]){1|C<4>,3|C<3>,3|H<1>}	118.1030	0.000	1	118.1030	0.000	1	120.0200	2.804	3	120.0200	2.804	3	123.6131	9.872	176	123.7206	8.324	226
727	181	769	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[4,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[4,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[4,6a]-3:C[4,6a]-3:C[5a,6a]-3:	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[4,6a]C[4,6a]2)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[4,6a])(C[5a]C[5a]Si)	C[4,6a](C[4,6a]C[4,6a]C[5,6a])2(C[5a,6a]C[5a,6a]S[5a])	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[4,6a]C[4,6a]2)(S[5a]C[5a]){1|Si<4>,1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[4,6a])(C[5a]C[5a]Si){1|H<1>,3|C<3>}	C[4,6a](C[4,6a]C[4,6a]C[5,6a])2(C[5a,6a]C[5a,6a]S[5a]){2|S<4>,5|C<3>}	130.9545	0.317	2	130.9545	0.101	2	131.0545	0.098	4	131.0545	0.098	4	131.0545	0.098	4	131.0545	0.098	4
727	181	769	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	C[4,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[4,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[4,6a]-3:C[4,6a]-3:C[5a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[4,6a]C[4,6a]2)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[4,6a])(C[5a]C[5a]Si)	C[4,6a](C[4,6a]C[5a,6a]C[4,6a])2(C[5a,6a]C[5a,6a]S[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[4,6a]C[4,6a]2)(S[5a]C[5a]){1|Si<4>,1|H<1>,4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[4,6a])(C[5a]C[5a]Si){1|H<1>,3|C<3>}	C[4,6a](C[4,6a]C[5a,6a]C[4,6a])2(C[5a,6a]C[5a,6a]S[5a]){2|S<2>,5|C<3>}	131.1545	0.391	2	131.1545	0.153	2	131.0545	0.098	4	131.0545	0.098	4	131.0545	0.098	4	131.0545	0.098	4
727	181	769	5:SP2_SP2_SP2	C[5a]	S[5a]	C[4,5a]	3:2:4:	3:3:	3:3:3:	C[4,5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[4,5a]-3:C[4,5a]-3:C[5a]-3:	C[5a](C[4,5a]C[4,5a]2)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[4,5a]Si)2	C[4,5a](C[4,5a]C[4,5a]C[5a])2(C[5a]S[5a]Si)	C[5a](C[4,5a]C[4,5a]2)(S[5a]C[5a])(SiC3){1|Si<4>,2|C<3>}	S[5a](C[5a]C[4,5a]Si)2{2|C<3>}	C[4,5a](C[4,5a]C[4,5a]C[5a])2(C[5a]S[5a]Si){2|Si<4>,1|C<3>,1|S<2>}	105.9385	0.047	2	105.9385	0.002	2	105.9385	0.002	2	105.9385	0.002	2	105.9385	0.002	2	105.9385	0.002	2
727	181	770	0:SP2_SP2_SP2	C[5a]	S[5a]	B	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:B-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BOO)	S[5a](C[5a]C[5a]B)2	B(C[5a]C[5a]S[5a])(OH)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BOO){1|B<3>,1|H<1>}	S[5a](C[5a]C[5a]B)2{2|H<1>}	B(C[5a]C[5a]S[5a])(OH)2	124.0635	0.508	2	124.0635	0.258	2	124.0635	0.258	2	124.0635	0.258	2	121.2694	6.603	14	121.2694	6.603	14
727	181	770	0:SP2_SP2_SP2	C[5a]	S[5a]	B	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:B-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-2:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(BC[6a]O)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]B)	B(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(OC)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(BC[6a]O){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]B){1|H<1>,1|S<2>,2|C<3>}	B(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(OC)	120.9630	0.998	2	120.9630	0.997	2	120.9630	0.997	2	120.9630	0.997	2	121.2694	6.603	14	121.2694	6.603	14
727	181	770	0:SP2_SP2_SP2	C[5a]	S[5a]	B	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:B-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])(BC[6a]2)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]B)	B(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(BC[6a]2){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]B){1|H<1>,1|S<2>,2|C<3>}	B(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	120.4570	0.000	1	120.4570	0.000	1	120.4570	0.000	1	121.5508	1.563	6	121.2694	6.603	14	121.2694	6.603	14
727	181	770	0:SP2_SP2_SP2	C[5a]	S[5a]	B	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:B-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2)	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	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2){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	122.5495	2.032	2	122.5495	4.127	2	121.7696	1.594	5	121.5508	1.563	6	121.2694	6.603	14	121.2694	6.603	14
727	181	770	0:SP2_SP2_SP2	C[5a]	S[5a]	B	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:B-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2)	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	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2){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	120.8650	0.000	1	121.1460	0.158	2	121.7696	1.594	5	121.5508	1.563	6	121.2694	6.603	14	121.2694	6.603	14
727	181	770	0:SP2_SP2_SP2	C[5a]	S[5a]	B	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:B-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2)	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	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]B)(C[5a]C[5a]C){1|C<3>,1|H<1>}	B(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	121.4270	0.000	1	121.1460	0.158	2	121.7696	1.594	5	121.5508	1.563	6	121.2694	6.603	14	121.2694	6.603	14
727	181	770	0:SP2_SP2_SP2	C[5a]	S[5a]	B	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:B-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]B)	B(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]B){1|C<3>,1|N<2>,2|H<1>}	B(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	121.4570	0.000	1	121.4570	0.000	1	121.7696	1.594	5	121.5508	1.563	6	121.2694	6.603	14	121.2694	6.603	14
727	181	770	0:SP2_SP2_SP2	C[5a]	S[5a]	B	3:3:2:	3:3:	3:3:3:	B-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](BC[5a]C[6a])(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])2(C[6a]C[6a]2)	C[5a](BC[5a]C[6a])(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])2(C[6a]C[6a]2)	116.7240	0.000	1	116.7240	0.000	1	121.1680	39.498	2	119.6033	16.462	4	121.2694	6.603	14	121.2694	6.603	14
727	181	770	0:SP2_SP2_SP2	C[5a]	S[5a]	B	3:3:2:	3:3:	3:3:3:	B-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](BC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H)	B(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)	C[5a](BC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){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])2(C[6a]C[6a]2)	125.6120	0.000	1	125.6120	0.000	1	121.1680	39.498	2	119.6033	16.462	4	121.2694	6.603	14	121.2694	6.603	14
727	181	770	0:SP2_SP2_SP2	C[5a]	S[5a]	B	3:3:2:	3:3:	3:3:3:	C[5a]-3:B-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]C[6a])(BC[5a]C[5])(S[5a]C[5a])	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H)	B(C[5a]C[5a]S[5a])2(C[5]N[5]2)	C[5a](C[5a]C[5a]C[6a])(BC[5a]C[5])(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H){1|C<3>,1|H<1>}	B(C[5a]C[5a]S[5a])2(C[5]N[5]2)	118.0385	0.305	2	118.0385	0.093	2	118.0385	0.093	2	119.6033	16.462	4	121.2694	6.603	14	121.2694	6.603	14
727	181	778	0:SP2_SP2_SPD5	C[5a]	S[5a]	C[3x3,4,3x5,14x6]	5:3:2:	3:3:	6:6:6:6:3:	C[3x3,4,3x5,14x6]-5:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C[5a]-3:	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[3x3,4,3x5,14x6]C[5a])(C[5a]C[5a]C)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(C[5a]C[5a]S[5a])	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<5>,5|B<6>,5|H<1>}	S[5a](C[5a]C[3x3,4,3x5,14x6]C[5a])(C[5a]C[5a]C){2|H<1>,4|B<6>}	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(C[5a]C[5a]S[5a]){1|B<6>,2|C<3>,7|H<1>}	120.8960	0.000	1	121.7140	1.338	2	121.0970	0.700	6	121.0970	0.700	6	121.0970	0.700	6	121.0970	0.700	6
727	181	778	0:SP2_SP2_SPD5	C[5a]	S[5a]	C[3x3,4,3x5,14x6]	5:3:2:	3:3:	6:6:6:6:3:	C[3x3,4,3x5,14x6]-5:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C[5a]-3:	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[3x3,4,3x5,14x6]C[5a])(C[5a]C[5a]C)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(C[5a]C[5a]S[5a])	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<5>,5|B<6>,5|H<1>}	S[5a](C[5a]C[3x3,4,3x5,14x6]C[5a])(C[5a]C[5a]C){2|H<1>,4|B<6>}	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(C[5a]C[5a]S[5a]){1|B<6>,3|C<3>,6|H<1>}	122.5320	0.000	1	121.7140	1.338	2	121.0970	0.700	6	121.0970	0.700	6	121.0970	0.700	6	121.0970	0.700	6
727	181	778	0:SP2_SP2_SPD5	C[5a]	S[5a]	C[3x3,4,3x5,14x6]	5:3:2:	3:3:	6:6:6:6:3:	C[3x3,4,3x5,14x6]-5:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C[5a]-3:	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[3x3,4,3x5,14x6]C[5a])(C[5a]C[5a]C[5])	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(C[5a]C[5a]S[5a])	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|C<5>,5|B<6>,5|H<1>}	S[5a](C[5a]C[3x3,4,3x5,14x6]C[5a])(C[5a]C[5a]C[5]){1|Fe<10>,2|C<4>,2|H<1>,4|B<6>}	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(C[5a]C[5a]S[5a]){1|B<6>,3|C<3>,6|H<1>}	120.6655	0.975	2	120.6655	0.951	2	121.0970	0.700	6	121.0970	0.700	6	121.0970	0.700	6	121.0970	0.700	6
727	181	778	0:SP2_SP2_SPD5	C[5a]	S[5a]	C[3x3,4,3x5,14x6]	5:3:2:	3:3:	6:6:6:6:3:	C[3x3,4,3x5,14x6]-5:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C[5a]-3:	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[3x3,4,3x5,14x6]C[5a])2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(C[5a]C[5a]S[5a])	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<5>,5|B<6>,5|H<1>}	S[5a](C[5a]C[3x3,4,3x5,14x6]C[5a])2{2|H<1>,8|B<6>}	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(C[5a]C[5a]S[5a]){1|B<6>,1|C<4>,2|C<3>,6|H<1>}	120.9115	0.086	2	120.9115	0.007	2	121.0970	0.700	6	121.0970	0.700	6	121.0970	0.700	6	121.0970	0.700	6
727	181	786	0:SP2_SP2_SP3	C[5a]	S[5a]	B[5,5]	4:3:2:	3:3:	3:4:2:2:	B[5,5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5,5]-4:O[5]-2:O[5]-2:	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]C[5a]C)(S[5a]C[5a])	S[5a](C[5a]B[5,5]C[5a])(C[5a]C[5a]2)	B[5,5](C[5a]C[5a]S[5a])(N[5,5]C[5]2C)(O[5]C[5])2	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]C[5a]C)(S[5a]C[5a]){1|H<1>,3|C<3>,3|C<4>}	S[5a](C[5a]B[5,5]C[5a])(C[5a]C[5a]2){1|C<3>,1|C<4>,1|H<1>,1|N<4>,1|S<2>,2|O<2>}	B[5,5](C[5a]C[5a]S[5a])(N[5,5]C[5]2C)(O[5]C[5])2{1|C<4>,2|C<3>,2|O<1>,4|H<1>}	117.5185	1.201	2	117.5185	1.443	2	120.3916	11.250	5	120.3916	11.250	5	120.3916	11.250	5	120.6427	10.999	9
727	181	786	0:SP2_SP2_SP3	C[5a]	S[5a]	B[5,5]	4:3:2:	3:3:	3:4:2:2:	B[5,5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5,5]-4:O[5]-2:O[5]-2:	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]B[5,5]C[5a])(C[5a]C[5a]Br)	B[5,5](C[5a]C[5a]S[5a])(N[5,5]C[5]2C)(O[5]C[5])2	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,2|C<3>,4|C<4>}	S[5a](C[5a]B[5,5]C[5a])(C[5a]C[5a]Br){1|C<4>,1|H<1>,1|N<4>,2|O<2>}	B[5,5](C[5a]C[5a]S[5a])(N[5,5]C[5]2C)(O[5]C[5])2{2|C<3>,2|O<1>,5|H<1>}	120.6725	0.112	2	120.6725	0.013	2	120.3916	11.250	5	120.3916	11.250	5	120.3916	11.250	5	120.6427	10.999	9
727	181	786	0:SP2_SP2_SP3	C[5a]	S[5a]	B[5,5]	4:3:2:	3:3:	3:4:2:2:	B[5,5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5,5]-4:O[5]-2:O[5]-2:	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]N[5a]H)(S[5a]C[5a])	S[5a](C[5a]B[5,5]C[5a])(C[5a]N[5a]H)	B[5,5](C[5a]C[5a]S[5a])(N[5,5]C[5]2C)(O[5]C[5])2	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]N[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>,3|C<4>}	S[5a](C[5a]B[5,5]C[5a])(C[5a]N[5a]H){1|H<1>,1|N<4>,2|O<2>}	B[5,5](C[5a]C[5a]S[5a])(N[5,5]C[5]2C)(O[5]C[5])2{1|C<3>,1|N<2>,2|O<1>,5|H<1>}	125.5760	0.000	1	125.5760	0.000	1	120.3916	11.250	5	120.3916	11.250	5	120.3916	11.250	5	120.6427	10.999	9
727	181	786	0:SP2_SP2_SP3	C[5a]	S[5a]	B[5]	4:3:2:	3:3:	3:3:3:3:	B[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[5]-3:N[6]-3:	C[5a](B[5]C[5]2N[6])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]2)	B[5](C[5a]C[5a]S[5a])(C[5]C[6a]C[5])2(N[6]C[6]2)	C[5a](B[5]C[5]2N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,7|C<3>}	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]2){1|N<3>,1|S<2>,2|H<1>,3|C<3>}	B[5](C[5a]C[5a]S[5a])(C[5]C[6a]C[5])2(N[6]C[6]2){10|C<3>,3|H<1>}	116.6930	0.000	1	116.6930	0.000	1	116.6930	0.000	1	116.6930	0.000	1	120.9565	14.094	4	120.6427	10.999	9
727	181	786	0:SP2_SP2_SP3	C[5a]	S[5a]	B[5]	4:3:2:	3:3:	3:3:4:2:	B[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5]-4:O[5]-2:	C[5a](B[5]C[5a]N[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]H)	B[5](C[5a]C[5a]S[5a])2(N[5]C[5]HH)(O[5]C[5])	C[5a](B[5]C[5a]N[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|S<2>,2|C<4>,4|H<1>}	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]H){1|C<3>,1|N<4>,1|O<2>,2|H<1>}	B[5](C[5a]C[5a]S[5a])2(N[5]C[5]HH)(O[5]C[5]){4|C<3>,6|H<1>}	121.0020	2.587	2	121.0020	6.690	2	121.0020	6.690	2	122.3777	9.023	3	120.9565	14.094	4	120.6427	10.999	9
727	181	786	0:SP2_SP2_SP3	C[5a]	S[5a]	B[5]	4:3:2:	3:3:	3:3:4:2:	B[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5]-4:O[5]-2:	C[5a](B[5]C[6a]N[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]B[5])2	B[5](C[5a]C[5a]S[5a])(C[6a]C[6a]2)(N[5]C[5]HH)(O[5]C[5])	C[5a](B[5]C[6a]N[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<4>,2|C<3>,2|C<4>,3|H<1>}	S[5a](C[5a]C[5a]B[5])2{2|C<3>,2|H<1>,2|N<4>,2|O<2>}	B[5](C[5a]C[5a]S[5a])(C[6a]C[6a]2)(N[5]C[5]HH)(O[5]C[5]){4|C<3>,7|H<1>}	125.1290	0.000	1	125.1290	0.000	1	125.1290	0.000	1	122.3777	9.023	3	120.9565	14.094	4	120.6427	10.999	9
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:Cl-1:	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)	Cl(C[5a]N[5a]S[5a])	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>}	Cl(C[5a]N[5a]S[5a])	120.2777	0.573	16	120.2865	0.309	17	120.2867	0.291	18	120.2867	0.291	18	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:Cl-1:	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)	Cl(C[5a]N[5a]S[5a])	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>}	Cl(C[5a]N[5a]S[5a])	120.4270	0.000	1	120.2865	0.309	17	120.2867	0.291	18	120.2867	0.291	18	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:Cl-1:	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)	Cl(C[5a]N[5a]S[5a])	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>}	Cl(C[5a]N[5a]S[5a])	120.2900	0.000	1	120.2900	0.000	1	120.2867	0.291	18	120.2867	0.291	18	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:2:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(S[5a]C[5a])	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(Cl){1|O<1>}	S[5a](C[5a]C[5a]Cl)(S[5a]C[5a]){1|Cl<1>,1|O<1>}	Cl(C[5a]C[5a]S[5a])	117.4380	0.000	1	117.4380	0.000	1	117.4380	0.000	1	117.4380	0.000	1	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a,6]Cl)2	Cl(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Cl){1|Cl<1>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]Cl)2{2|O<2>}	Cl(C[5a]C[5a,6]S[5a])	121.2380	0.221	2	121.2380	0.049	2	121.2380	0.049	2	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]Cl)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl){2|C<3>}	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]Cl){1|H<1>,1|S<2>,2|C<3>}	Cl(C[5a]C[5a]S[5a])	119.1620	0.025	2	119.1620	0.001	2	119.3569	0.201	9	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Cl)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl){1|C<3>,1|S<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Cl){1|C<3>,1|H<1>,1|O<1>,1|S<4>}	Cl(C[5a]C[5a]S[5a])	119.2880	0.343	3	119.4126	0.252	7	119.3569	0.201	9	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Cl)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl){1|C<3>,1|S<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Cl){1|C<3>,1|H<1>,1|O<2>,1|S<4>}	Cl(C[5a]C[5a]S[5a])	119.1310	0.164	2	119.4126	0.252	7	119.3569	0.201	9	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Cl)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Cl){2|C<4>,3|H<1>}	Cl(C[5a]C[5a]S[5a])	119.8810	0.778	2	119.4126	0.252	7	119.3569	0.201	9	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)2	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(Cl){1|Cl<1>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]Cl)2{1|C<3>,1|H<1>}	Cl(C[5a]C[5a]S[5a])	118.7572	0.215	4	118.7572	0.046	4	119.3474	1.709	92	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Cl){2|H<1>}	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H){1|C<4>,1|H<1>}	Cl(C[5a]C[5a]S[5a])	118.9135	0.152	2	118.9135	0.023	2	119.3474	1.709	92	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)2	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Cl){1|Cl<1>,1|H<1>}	S[5a](C[5a]C[5a]Cl)2{1|C<3>,1|H<1>}	Cl(C[5a]C[5a]S[5a])	116.3383	0.624	11	116.3383	0.389	11	119.3474	1.709	92	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)2	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(Cl){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>}	S[5a](C[5a]C[5a]Cl)2{1|C<3>,1|H<1>}	Cl(C[5a]C[5a]S[5a])	116.9040	0.000	1	116.9040	0.000	1	119.3474	1.709	92	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]Cl)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|Br<1>,1|C<3>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]Cl){1|C<3>,1|H<1>}	Cl(C[5a]C[5a]S[5a])	120.3405	0.054	2	120.3405	0.003	2	119.3474	1.709	92	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Cl)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Cl){1|C<3>,1|N<2>,2|H<1>}	Cl(C[5a]C[5a]S[5a])	119.1680	0.000	1	119.4250	0.191	3	119.3474	1.709	92	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Cl)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Cl){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	Cl(C[5a]C[5a]S[5a])	119.5535	0.532	2	119.4250	0.191	3	119.3474	1.709	92	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]Cl)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]Cl){1|C<4>,1|N<2>,2|H<1>}	Cl(C[5a]C[5a]S[5a])	119.0905	0.241	2	119.0905	0.058	2	119.3474	1.709	92	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl){1|C<3>,1|N<2>,2|H<1>}	Cl(C[5a]C[5a]S[5a])	119.8723	0.272	7	119.8723	0.074	7	119.3474	1.709	92	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){2|C<3>}	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2){1|H<1>,1|S<2>,2|C<3>}	Cl(C[5a]C[5a]S[5a])	119.8709	0.551	13	119.8709	0.303	13	119.3474	1.709	92	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C){1|C<3>,1|H<1>}	Cl(C[5a]C[5a]S[5a])	120.2770	0.546	6	120.1285	0.443	25	119.3474	1.709	92	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C){2|H<1>}	Cl(C[5a]C[5a]S[5a])	120.1746	0.537	13	120.1285	0.443	25	119.3474	1.709	92	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C){2|H<1>}	Cl(C[5a]C[5a]S[5a])	119.8800	1.014	6	120.1285	0.443	25	119.3474	1.709	92	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H){1|C<3>,1|H<1>}	Cl(C[5a]C[5a]S[5a])	119.7880	0.563	2	119.7880	0.317	2	119.3474	1.709	92	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]N)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]N){2|H<1>}	Cl(C[5a]C[5a]S[5a])	118.7810	0.000	1	118.7810	0.000	1	119.3474	1.709	92	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)2	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|Cl<1>,1|C<3>}	S[5a](C[5a]C[5a]Cl)2{1|C<3>,1|H<1>}	Cl(C[5a]C[5a]S[5a])	119.6954	0.338	16	119.6954	0.114	16	119.3474	1.709	92	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)2	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(Cl){1|Cl<1>,1|S<2>}	S[5a](C[5a]C[5a]Cl)2{2|S<2>}	Cl(C[5a]C[5a]S[5a])	119.3400	0.157	2	119.3400	0.025	2	119.3474	1.709	92	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]N[5a]N)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Cl){1|N<3>}	S[5a](C[5a]C[5a]Cl)(C[5a]N[5a]N){1|H<1>}	Cl(C[5a]C[5a]S[5a])	120.5390	0.000	1	120.5390	0.000	1	119.3474	1.709	92	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(N[5a]C[5a]C)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(Cl){1|C<4>,1|O<1>}	S[5a](C[5a]C[5a]Cl)(N[5a]C[5a]C){1|H<1>,1|O<1>}	Cl(C[5a]C[5a]S[5a])	118.1520	0.641	2	118.1520	0.410	2	118.1520	0.410	2	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	790	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Cl	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Cl-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(Cl)	S[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Cl)	Cl(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(Cl){1|C<3>,1|O<1>}	S[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Cl){1|H<1>,1|O<1>,2|C<3>}	Cl(C[5a]C[5a]S[5a])	117.3410	0.000	1	117.3410	0.000	1	117.3410	0.000	1	119.3424	1.635	106	119.4631	1.568	125	119.4631	1.568	125
727	181	813	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,6]	3:3:2:	3:3:	3:3:4:	C[5a,5a]-3:N[5a,6]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a,6]-3:B[6]-4:	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(S[5a]C[5a,6a])	S[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])	N[5a,6](C[5a,5a]C[5a,5a]S[5a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(S[5a]C[5a,6a]){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	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>}	N[5a,6](C[5a,5a]C[5a,5a]S[5a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){1|H<1>,5|C<3>}	132.9893	0.233	3	132.9893	0.054	3	132.9893	0.054	3	132.9893	0.054	3	132.9893	0.054	3	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:2:3:	3:3:	3:3:1:	C[5a,5a]-3:S[5a]-2:N[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]H){1|H<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){2|H<1>,4|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	131.9650	0.000	1	131.9650	0.000	1	131.9650	0.000	1	131.9650	0.000	1	132.8811	6.544	23	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:3:2:	3:2:	3:3:2:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:O-2:	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]O)(S[5a]N[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(OC)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]O)(S[5a]N[5a]){1|H<1>,2|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(OC){1|H<1>,1|N<2>,3|C<3>}	138.7460	0.000	1	138.7460	0.000	1	138.7460	0.000	1	138.7460	0.000	1	132.8811	6.544	23	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:1:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,5a]-3:H-1:	C[5a,5a](C[5a,5a]C[5a,5a]2)(N[5a]C[5a,5a]H)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])2(H)	C[5a,5a](C[5a,5a]C[5a,5a]2)(N[5a]C[5a,5a]H)(S[5a]C[5a,5a]){2|C<3>,2|S<2>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])2(H){4|C<3>}	131.8420	0.000	1	131.8420	0.000	1	131.8420	0.000	1	134.0995	2.600	4	132.8811	6.544	23	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:1:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(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])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(S[5a]C[5a]){4|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,4|C<3>}	134.8520	0.709	3	134.8520	0.503	3	134.8520	0.503	3	134.0995	2.600	4	132.8811	6.544	23	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a,5a]-3:C-3:	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C)(S[5a]C[5a,6a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	N[5a](C[5a,5a]C[5a,5a]S[5a])2(CCO)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C)(S[5a]C[5a,6a]){1|S<2>,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>}	N[5a](C[5a,5a]C[5a,5a]S[5a])2(CCO){4|C<3>}	131.6962	0.959	4	131.6962	0.920	4	131.6962	0.920	4	132.8816	2.732	7	132.8811	6.544	23	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a,5a]-3:C[6a]-3:	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,5a]S[5a])(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C[6a])(S[5a]C[5a,6a]){1|S<2>,5|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>}	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,5a]S[5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,6|C<3>}	133.9110	0.000	1	133.9110	0.000	1	133.9110	0.000	1	132.8816	2.732	7	132.8811	6.544	23	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(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])(C[5a,6a]C[5a,6a]C[6a])(COO)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|H<1>,4|C<3>}	134.5580	0.000	1	134.5580	0.000	1	134.5580	0.000	1	132.8816	2.732	7	132.8811	6.544	23	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]C[5a]C)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a])(COO)	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]C[5a]C)(S[5a]C[5a]){1|C<3>,3|H<1>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a])(COO){1|H<1>,4|C<3>}	134.9170	0.000	1	134.9170	0.000	1	134.9170	0.000	1	132.8816	2.732	7	132.8811	6.544	23	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:4:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a,5a]-3:C-4:	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C)(S[5a]C[5a,6a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,5a]S[5a])(CCHH)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C)(S[5a]C[5a,6a]){1|S<2>,3|C<3>}	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>}	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,5a]S[5a])(CCHH){1|S<2>,4|C<3>}	133.0660	0.000	1	133.0660	0.000	1	133.0660	0.000	1	131.8985	7.661	10	132.8811	6.544	23	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:4:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(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])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){1|C<4>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,4|C<3>}	133.6420	0.000	1	133.3633	0.097	3	133.5782	0.206	6	131.8985	7.661	10	132.8811	6.544	23	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:4:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(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])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,4|C<3>}	133.2240	0.279	2	133.3633	0.097	3	133.5782	0.206	6	131.8985	7.661	10	132.8811	6.544	23	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:4:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C[6a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){1|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>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,4|C<3>}	134.1020	0.000	1	134.1020	0.000	1	133.5782	0.206	6	131.8985	7.661	10	132.8811	6.544	23	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:4:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,4|C<3>}	134.0940	0.000	1	134.0940	0.000	1	133.5782	0.206	6	131.8985	7.661	10	132.8811	6.544	23	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:4:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){1|N<3>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N){1|C<4>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,4|C<3>}	133.1830	0.000	1	133.1830	0.000	1	133.5782	0.206	6	131.8985	7.661	10	132.8811	6.544	23	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:4:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a,5a](C[5a,5a]S[5a]2)(N[5a]C[5a]C)(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]O)(CCHH)	C[5a,5a](C[5a,5a]S[5a]2)(N[5a]C[5a]C)(S[5a]C[5a]){2|O<1>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]O){1|C<3>,1|C<4>,1|S<2>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)(CCHH){1|C<3>,1|S<2>}	125.9280	0.000	1	125.9280	0.000	1	125.9280	0.000	1	131.8985	7.661	10	132.8811	6.544	23	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:4:	N[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]B[5a]N)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]H)(CH3)	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a]){1|N<2>,2|H<1>,2|N<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]B[5a]N){1|C<4>,2|C<3>,2|N<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>}	129.4530	0.000	1	129.2610	0.074	2	129.2610	0.074	2	131.8985	7.661	10	132.8811	6.544	23	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:4:	N[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]B[5a]N)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]H)(CH3)	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a]){2|H<1>,3|N<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]B[5a]N){1|C<4>,2|C<3>,2|N<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>}	129.0690	0.000	1	129.2610	0.074	2	129.2610	0.074	2	131.8985	7.661	10	132.8811	6.544	23	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	N[5a,6a]	3:3:2:	3:3:	3:3:3:	N[5a,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[5a]-3:	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]N[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)	N[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]N[6a])(S[5a]C[5a]){3|C<3>,3|H<1>}	S[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	N[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	126.4270	0.000	1	126.4270	0.000	1	126.4270	0.000	1	126.4270	0.000	1	126.4270	0.000	1	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:2:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	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])(N[5a]N[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])(N[5a]N[5a]){1|H<1>,4|C<3>}	117.8740	0.000	1	117.8740	0.000	1	117.8740	0.000	1	118.7158	1.174	5	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:2:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	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]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[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]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]){4|C<3>}	119.3965	0.414	2	119.3965	0.171	2	119.3965	0.171	2	118.7158	1.174	5	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:2:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	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])(N[5a]C[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])(N[5a]C[5a]){2|H<1>,4|C<3>}	117.2820	0.000	1	117.2820	0.000	1	118.4560	2.757	2	118.7158	1.174	5	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:2:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	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]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[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]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[5a]){3|C<3>}	119.6300	0.000	1	119.6300	0.000	1	118.4560	2.757	2	118.7158	1.174	5	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:3:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-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,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a])(C[5a]N[5a]C)	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,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a])(C[5a]N[5a]C){1|H<1>,4|C<3>}	124.4120	0.000	1	124.4120	0.000	1	124.4120	0.000	1	121.9188	2.866	4	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	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]-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]H)2	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]H)2{2|C<3>,2|H<1>}	121.3145	0.029	2	121.3145	0.001	2	121.0877	0.155	3	121.9188	2.866	4	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	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]-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]N[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	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]N[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,2|C<3>}	120.6340	0.000	1	120.6340	0.000	1	121.0877	0.155	3	121.9188	2.866	4	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[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])(C[5a]N[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(S[5a]C[5a]){1|H<1>,1|N<2>,1|N<3>,3|C<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]S[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	119.1595	0.231	2	119.2440	0.535	4	119.2440	0.535	4	119.2749	1.379	16	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:2:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[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])(C[5a]N[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(S[5a]C[5a]){1|H<1>,2|N<2>,3|C<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]S[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	119.3285	1.234	2	119.2440	0.535	4	119.2440	0.535	4	119.2749	1.379	16	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]N[5a])	C[5a](N[5a]C[5a,6a]N[5a])(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]N[5a])(C[5a]C[5a]Br){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]N[5a]){2|H<1>,4|C<3>}	119.5150	0.000	1	119.5150	0.000	1	119.6200	0.875	5	119.2749	1.379	16	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]C[5a])	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(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|N<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]C[5a]){3|H<1>,4|C<3>}	120.4480	0.000	1	120.4480	0.000	1	119.6200	0.875	5	119.2749	1.379	16	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]I)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]N[5a])	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|I<1>,1|N<2>,2|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]I){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(N[5a]N[5a]){2|H<1>,4|C<3>}	119.3790	1.147	3	119.3790	1.315	3	119.6200	0.875	5	119.2749	1.379	16	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(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]N[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(S[5a]C[5a]){2|N<2>,3|H<1>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(N[5a]N[5a]){3|C<3>}	118.7290	0.000	1	118.7290	0.000	1	119.0461	2.436	7	119.2749	1.379	16	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]B)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,1|H<1>,3|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]B){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])(N[5a]C[5a]){2|H<1>,5|C<3>}	118.0650	0.000	1	118.0650	0.000	1	119.0461	2.436	7	119.2749	1.379	16	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(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])(C[5a]N[5a]H)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,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]S[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	117.1280	0.000	1	117.1280	0.000	1	119.0461	2.436	7	119.2749	1.379	16	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C[5])(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])(C[5a]N[5a]H)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C[5])(S[5a]C[5a]){1|Fe<10>,1|C<3>,1|H<1>,1|N<2>,1|N<3>,2|C<4>}	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]S[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	119.4263	1.601	3	119.8503	2.428	4	119.0461	2.436	7	119.2749	1.379	16	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:2:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C[5])(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])(C[5a]N[5a]H)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C[5])(S[5a]C[5a]){1|Fe<10>,1|C<3>,1|H<1>,2|C<4>,2|N<2>}	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]S[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	121.1220	0.000	1	119.8503	2.428	4	119.0461	2.436	7	119.2749	1.379	16	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(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]N[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]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]N[5a]){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	120.1027	0.202	6	120.1027	0.041	6	120.0354	0.422	18	120.1541	0.919	29	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	120.3205	0.104	2	120.1660	0.077	3	120.0354	0.422	18	120.1541	0.919	29	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	119.8570	0.000	1	120.1660	0.077	3	120.0354	0.422	18	120.1541	0.919	29	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(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]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|N<2>,3|H<1>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	120.4360	0.000	1	120.4360	0.000	1	120.0354	0.422	18	120.1541	0.919	29	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(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[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|N<2>,2|H<1>,3|C<3>}	118.6950	0.000	1	118.6950	0.000	1	120.0354	0.422	18	120.1541	0.919	29	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(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]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	S[5a](C[5a]C[5a]N[5a])2{2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	119.8265	0.715	6	119.8265	0.511	6	120.0354	0.422	18	120.1541	0.919	29	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]2)(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]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	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]H)(C[5a]N[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	121.4330	0.000	1	121.4330	0.000	1	120.0354	0.422	18	120.1541	0.919	29	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:3:	N[5a]-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](N[5a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a]C[5a]S[5a])	C[5a](N[5a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a]C[5a]S[5a]){3|H<1>,6|C<3>}	118.3890	2.094	2	118.3890	4.387	2	119.6223	3.498	4	120.1541	0.919	29	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:3:	N[5a]-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](N[5a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a]C[5a]S[5a])	C[5a](N[5a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	S[5a](C[5a]C[5a]N[5a])2{2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a]C[5a]S[5a]){3|H<1>,6|C<3>}	120.8555	0.151	2	120.8555	0.023	2	119.6223	3.498	4	120.1541	0.919	29	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:3:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]N[5a]O)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]N[5a]O){3|H<1>,4|C<3>}	120.9193	0.298	4	120.9193	0.089	4	120.7631	0.680	7	120.1541	0.919	29	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:3:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]P)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|P<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]P){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]C[5a]H){3|H<1>,4|C<3>}	120.5550	1.339	3	120.5550	1.793	3	120.7631	0.680	7	120.1541	0.919	29	119.8911	1.719	54	124.1454	40.095	81
727	181	813	0:SP2_SP2_SP3	C[5a,5a]	S[5a]	N[5a]	3:3:2:	3:3:	3:3:4:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]2)(CCHH)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]2)(CCHH){1|N<3>,4|C<3>}	134.1075	0.329	2	134.1075	0.108	2	134.1075	0.108	2	134.1075	0.108	2	134.1075	0.108	2	134.1075	0.108	2
727	181	813	5:SP2_SP2_SP2	C[5,5a]	S[5a]	N[5,5a]	3:2:2:	3:3:	3:3:3:	N[5,5a]-3:S[5a]-2:N[5]-2:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5,5a](N[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(N[5]S[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]N[5])(C[5]S[5]N)	C[5,5a](N[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(N[5]S[5]){1|N<2>,2|C<3>}	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>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]N[5])(C[5]S[5]N){1|H<1>,2|C<3>}	111.1790	0.000	1	111.1790	0.000	1	111.1790	0.000	1	111.1790	0.000	1	112.0580	1.545	2	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5,5a]	S[5a]	N[5,5a]	3:3:2:	3:3:	3:3:3:	N[5,6]-3:N[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:C[5]-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[5,5a](C[5,5a]N[5,6]S[5a])(C[5a]C[5a]C[6a])(C[5]C[5,6]N)	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[5,5a](C[5,5a]N[5,6]S[5a])(C[5a]C[5a]C[6a])(C[5]C[5,6]N){2|C<4>,3|C<3>}	112.9370	0.000	1	112.9370	0.000	1	112.9370	0.000	1	112.9370	0.000	1	112.0580	1.545	2	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a])	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	110.5140	0.000	1	110.5140	0.000	1	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)(N[5a]C[5a])	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)(N[5a]C[5a]){1|C<3>,1|C<4>}	114.7940	0.000	1	113.8293	0.752	3	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)(N[5a]C[5a])	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)(N[5a]C[5a]){1|C<3>,1|H<1>}	113.1140	0.000	1	113.8293	0.752	3	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)(N[5a]C[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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)(N[5a]C[5a]){2|C<3>}	113.5800	0.000	1	113.8293	0.752	3	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(N[5a]C[5a])	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|H<1>}	110.5610	0.000	1	110.5610	0.000	1	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(N[5a]C[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]C[6a]){1|N<2>,4|C<3>}	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>}	110.3290	0.000	1	110.3290	0.000	1	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(N[5a]C[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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>}	110.9230	0.000	1	110.9230	0.000	1	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(N[5a]C[5a])	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>}	109.3325	0.066	2	109.3325	0.004	2	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a])	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>}	108.4450	0.337	9	108.4450	0.113	9	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a])	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>}	108.7325	0.167	4	108.7325	0.028	4	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a])	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|S<4>}	109.7000	0.000	1	109.7000	0.000	1	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a]){1|C<4>,2|C<3>}	108.8530	0.000	1	108.8530	0.000	1	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>}	109.5460	0.000	1	109.5460	0.000	1	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[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,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C)(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,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[5a]){1|C<3>}	110.0050	0.000	1	110.0050	0.000	1	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[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,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]S)(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,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]S)(N[5a]C[5a]){1|C<3>}	109.4410	0.000	1	109.4410	0.000	1	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]N[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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]N[5a])(N[5a]C[5a]){1|S<2>,2|C<3>}	108.1970	0.000	1	108.1970	0.000	1	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>}	109.3475	0.257	8	109.3475	0.066	8	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[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,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C)(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,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[5a]){1|C<3>}	109.2890	0.134	3	109.2890	0.018	3	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a])(N[5a]C[5a]){1|C<4>,2|C<3>}	109.7077	0.215	3	109.7077	0.046	3	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[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,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C)(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,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C)(N[5a]C[5a]){1|C<4>}	109.1990	0.115	3	109.1990	0.013	3	109.5228	1.813	45	109.5228	1.813	45	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	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]-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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|C<4>}	109.7720	0.000	1	109.7720	0.000	1	111.3997	3.517	17	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	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]-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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){2|C<3>}	115.9705	1.118	2	115.9705	1.250	2	111.3997	3.517	17	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	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]-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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	110.2678	0.252	4	110.7667	0.454	7	111.3997	3.517	17	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	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]-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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	111.4320	0.325	3	110.7667	0.454	7	111.3997	3.517	17	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	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]-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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(C[5a]C[5a]H)	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	110.9605	0.861	6	110.9605	0.741	6	111.3997	3.517	17	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	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]-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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)2	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,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)2{1|C<4>,1|H<1>}	110.9520	0.000	1	110.9520	0.000	1	111.3997	3.517	17	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)	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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	110.4365	0.049	2	110.4365	0.002	2	110.9681	0.920	10	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)	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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O){1|H<1>,3|C<3>}	112.2933	0.515	3	112.2933	0.265	3	110.9681	0.920	10	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)	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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	110.5620	0.226	2	110.5620	0.051	2	110.9681	0.920	10	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)	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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	110.3635	0.095	2	110.3635	0.009	2	110.9681	0.920	10	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	110.0770	0.000	1	110.0770	0.000	1	110.9681	0.920	10	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	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,6]-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,5a](C[5a,5a]N[5a]S[5a])(C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br)	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,5a](C[5a,5a]N[5a]S[5a])(C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br){1|C<3>,2|C<4>,2|H<1>}	111.0770	0.000	1	111.0770	0.000	1	111.0770	0.000	1	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]Br)	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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]Br){1|H<1>,3|C<3>}	111.9410	0.000	1	111.9410	0.000	1	112.4338	0.333	16	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)	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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	111.8880	0.227	3	111.8880	0.052	3	112.4338	0.333	16	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[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|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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|I<1>,4|C<3>}	112.5060	0.000	1	112.5060	0.000	1	112.4338	0.333	16	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)	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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	111.9437	0.248	3	111.9437	0.061	3	112.4338	0.333	16	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]S)	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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]S){1|H<1>,3|C<3>}	113.1620	0.000	1	113.1620	0.000	1	112.4338	0.333	16	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-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]N[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	112.8780	0.549	5	112.8780	0.302	5	112.4338	0.333	16	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:2:	3:3:	3:3:3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-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]N[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C[3])	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,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]N[5a]C[3]){2|C<3>,2|C<4>,2|H<1>}	112.7235	0.094	2	112.7235	0.009	2	112.4338	0.333	16	111.6703	1.986	44	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:2:3:	3:3:	3:3:2:	N[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,5a]-3:N[5a]-2:	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H)	S[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	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>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	110.4960	0.000	1	110.4960	0.000	1	110.4960	0.000	1	110.4960	0.000	1	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:3:2:	3:3:	3:3:3:	N[5a,5a]-3:C[5a,6]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6]C[6])(S[5a]C[5a,6a])	S[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]S[5a])(C[5a]C[5a,6]C)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6]C[6])(S[5a]C[5a,6a]){1|H<1>,1|O<2>,5|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>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]S[5a])(C[5a]C[5a,6]C){1|C<4>,1|H<1>,3|C<3>}	113.0710	0.335	3	113.0710	0.112	3	113.0710	0.112	3	112.4462	1.636	4	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:3:2:	3:3:	3:3:3:	N[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(C[5a]C[5a]S)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a]){1|S<2>,3|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>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(C[5a]C[5a]S){2|H<1>,3|C<3>}	110.5720	0.000	1	110.5720	0.000	1	110.5720	0.000	1	112.4462	1.636	4	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:3:2:	3:3:	3:4:3:	N[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]B[5a]N)	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a]){1|N<2>,2|H<1>,2|N<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]B[5a]N){1|C<4>,2|C<3>,2|N<3>}	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	120.3180	0.000	1	119.9840	0.223	2	119.9840	0.223	2	119.9840	0.223	2	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,5a]	S[5a]	N[5a,5a]	3:3:2:	3:3:	3:4:3:	N[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]B[5a]N)	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a]){2|H<1>,3|N<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]B[5a]N){1|C<4>,2|C<3>,2|N<3>}	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	119.6500	0.000	1	119.9840	0.223	2	119.9840	0.223	2	119.9840	0.223	2	110.8569	4.804	96	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,6]	S[5a]	N[5a,6]	3:2:2:	3:3:	3:3:3:	N[5a,6]-3:N[6]-2:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6](N[5a,6]C[5a]N[6])(N[6]C[5,6])(S[5a]C[5a])	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(N[6]C[5,6]H)	C[5a,6](N[5a,6]C[5a]N[6])(N[6]C[5,6])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|C<4>,1|N<3>,1|O<1>}	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(N[6]C[5,6]H){1|C<4>,1|N<3>,2|C<3>}	110.3885	0.841	2	110.3885	0.707	2	110.3885	0.707	2	113.2680	11.299	4	111.6564	1.964	28	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,6]	S[5a]	N[5a,6]	3:2:2:	3:3:	3:3:3:	N[5a,6]-3:S[5a]-2:S[6]-2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[5a,6]-3:B[6]-3:	C[5a,6](N[5a,6]C[5a,6a]B[6])(S[5a]C[5a,6a])(S[6]C[5,6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]S[6])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]S[5a]S[6])(B[6]N[5,6]N[5])	C[5a,6](N[5a,6]C[5a,6a]B[6])(S[5a]C[5a,6a])(S[6]C[5,6]){1|S<2>,2|C<3>,2|N<3>}	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>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]S[5a]S[6])(B[6]N[5,6]N[5]){1|H<1>,6|C<3>}	116.1475	0.159	2	116.1475	0.025	2	116.1475	0.025	2	113.2680	11.299	4	111.6564	1.964	28	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,6]	S[5a]	N[5a,6]	3:2:2:	3:3:	3:3:4:	N[5a,6]-3:S[5a]-2:N[6]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6])	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(C[6]C[6]HH)	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6]){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|O<1>,2|C<4>}	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>}	110.1180	0.178	2	110.1180	0.032	2	110.1180	0.032	2	110.1180	0.032	2	111.6564	1.964	28	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,6]	S[5a]	N[5a,6]	3:2:2:	3:3:	3:4:3:	N[5a,6]-3:S[5a]-2:N[6]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6])	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	N[5a,6](C[5a,6]S[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]O)	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>}	N[5a,6](C[5a,6]S[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]O){5|C<3>}	111.5557	0.330	21	111.5557	0.109	21	111.5557	0.109	21	111.5557	0.109	21	111.6564	1.964	28	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,6]	S[5a]	N[5a,6]	3:3:2:	3:3:	3:3:4:	N[5a,6]-3:N[6]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6](N[5a,6]C[5a]C[6])(N[6]C[6]Co)(S[5a]C[5a])	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(C[6]C[6]HH)	C[5a,6](N[5a,6]C[5a]C[6])(N[6]C[6]Co)(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|Co<5>,1|O<1>,2|C<4>}	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(C[6]C[6]HH){1|Co<5>,1|C<3>,1|C<4>,2|H<1>}	110.4010	0.000	1	110.4010	0.000	1	110.4010	0.000	1	110.4010	0.000	1	111.6564	1.964	28	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,6a]	S[5a]	N[5a,6a]	3:2:2:	3:3:	3:3:2:	N[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[6a]C[6a,6a])(S[5a]C[5a])	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S)	N[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a,6a]O)(N[5a]C[5a])	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[6a]C[6a,6a])(S[5a]C[5a]){1|O<1>,1|S<2>,2|C<3>}	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S){2|C<3>}	N[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a,6a]O)(N[5a]C[5a]){1|S<2>,2|C<3>}	108.3500	0.000	1	108.3500	0.000	1	108.9177	0.146	4	108.9177	0.146	4	110.2941	2.106	9	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,6a]	S[5a]	N[5a,6a]	3:2:2:	3:3:	3:3:2:	N[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])	N[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a]O)(N[5a]C[5a])	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a]){1|H<1>,1|O<1>,2|C<3>}	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a]){4|C<3>}	N[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a]O)(N[5a]C[5a]){1|H<1>,2|C<3>}	109.1085	0.093	2	109.1085	0.009	2	108.9177	0.146	4	108.9177	0.146	4	110.2941	2.106	9	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,6a]	S[5a]	N[5a,6a]	3:2:2:	3:3:	3:3:2:	N[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)	N[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a]O)(N[5a]C[5a])	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C){2|C<3>}	N[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	109.1040	0.000	1	109.1040	0.000	1	108.9177	0.146	4	108.9177	0.146	4	110.2941	2.106	9	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,6a]	S[5a]	N[5a,6a]	3:2:2:	3:3:	3:3:3:	N[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[6a]C[6a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[6a]S[5a])(C[6a]C[6a,6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[6a]C[6a,6a])(S[5a]C[5a,6a]){1|O<1>,4|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>}	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[6a]S[5a])(C[6a]C[6a,6a]O){1|H<1>,4|C<3>}	111.9420	0.000	1	111.9420	0.000	1	111.9420	0.000	1	111.3040	0.868	4	110.2941	2.106	9	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,6a]	S[5a]	N[5a,6a]	3:2:2:	3:3:	3:3:3:	N[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C)	N[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>}	110.2670	0.000	1	110.2670	0.000	1	110.5245	0.133	2	111.3040	0.868	4	110.2941	2.106	9	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,6a]	S[5a]	N[5a,6a]	3:2:2:	3:3:	3:3:3:	N[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)	N[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<3>,1|O<1>,3|H<1>}	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]O){1|H<1>,2|C<3>}	110.7820	0.000	1	110.7820	0.000	1	110.5245	0.133	2	111.3040	0.868	4	110.2941	2.106	9	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,6a]	S[5a]	N[5a,6a]	3:2:2:	3:3:	3:3:3:	N[5a,6a]-3:S[5a]-2:N[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(N[6a]C[6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[6a]S[5a])(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(N[6a]C[6a]){1|C<4>,1|O<1>,3|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>}	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[6a]S[5a])(C[6a]C[6a]O){2|H<1>,3|C<3>}	112.2250	0.000	1	112.2250	0.000	1	112.2250	0.000	1	111.3040	0.868	4	110.2941	2.106	9	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a,6a]	S[5a]	N[5a,6a]	3:3:2:	3:3:	3:3:3:	N[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[6a]-3:	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])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]N)	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>}	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]N){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	111.7600	0.000	1	111.7600	0.000	1	111.7600	0.000	1	111.7600	0.000	1	110.2941	2.106	9	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5,5a]	3:2:2:	3:2:	3:3:3:	N[5,5a]-3:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5,6a])(S[5a]N[5a])(NC[6a])	S[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]O[5])(C[5a]S[5a]N)	C[5a](N[5,5a]C[5,5a]C[5,6a])(S[5a]N[5a])(NC[6a]){1|O<2>,2|C<3>}	S[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a]){1|C<3>,1|O<2>}	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]O[5])(C[5a]S[5a]N){1|H<1>,2|C<3>}	103.6470	0.000	1	103.6470	0.000	1	103.6470	0.000	1	103.6470	0.000	1	103.6470	0.000	1	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a,5a]	3:2:1:	3:3:	3:3:3:	N[5a,5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a])(S)	S[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]S)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]S[5a]S)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a])(S){1|N<2>,3|C<3>}	S[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]S){1|C<3>,1|N<2>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]S[5a]S){1|H<1>,3|C<3>}	107.9770	0.000	1	107.9770	0.000	1	107.9770	0.000	1	107.9770	0.000	1	107.9770	0.000	1	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a,6]	3:2:1:	3:3:	3:3:4:	N[5a,6]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](N[5a,6]N[5a,6]C[6])(S[5a]C[5a])(O)	S[5a](C[5a]N[5a,6]O)2	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]S[5a]O)(C[6]C[6]HH)	C[5a](N[5a,6]N[5a,6]C[6])(S[5a]C[5a])(O){1|O<1>,2|C<4>,2|H<1>}	S[5a](C[5a]N[5a,6]O)2{2|C<4>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]S[5a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,4|H<1>}	109.5430	0.000	1	109.5430	0.000	1	109.5430	0.000	1	109.5430	0.000	1	106.8065	14.977	2	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a,6]	3:2:2:	3:2:	3:3:3:	N[5a,6]-3:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](N[5a,6]C[5a,6]C[6])(S[5a]N[5a])(NC[6a])	S[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6])	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]S[5a]N)(C[6]C[6]H)	C[5a](N[5a,6]C[5a,6]C[6])(S[5a]N[5a])(NC[6a]){1|H<1>,2|C<3>}	S[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6]){2|C<3>}	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]S[5a]N)(C[6]C[6]H){1|C<3>,2|H<1>}	104.0700	0.000	1	104.0700	0.000	1	104.0700	0.000	1	104.0700	0.000	1	106.8065	14.977	2	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:2:1:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O){1|N<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O){1|H<1>}	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(H){1|N<2>}	107.5990	0.000	1	107.1390	0.098	4	107.0577	0.428	7	107.0577	0.428	7	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:2:1:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O){1|N<3>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O){1|H<1>}	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(H){1|N<3>}	106.9857	0.076	3	107.1390	0.098	4	107.0577	0.428	7	107.0577	0.428	7	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:2:1:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O)	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]H)(S[5a]C[5a])(O){1|O<2>}	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<2>}	106.9493	1.051	3	106.9493	1.105	3	107.0577	0.428	7	107.0577	0.428	7	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:2:3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(COO)	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O){1|S<2>}	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S){1|C<3>}	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(COO){1|S<2>}	106.2780	0.000	1	106.2780	0.000	1	106.2780	0.000	1	106.2780	0.000	1	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:2:4:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(CCHH)	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O){1|S<2>}	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S){1|C<4>}	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(CCHH){1|S<2>}	106.5708	0.296	4	106.5708	0.087	4	106.7353	0.150	6	106.7353	0.150	6	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:2:4:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]O)2	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(CHHS)	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O){1|O<2>}	S[5a](C[5a]N[5a]O)2{1|C<4>}	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(CHHS){1|O<2>}	107.0645	0.402	2	107.0645	0.162	2	106.7353	0.150	6	106.7353	0.150	6	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:1:	N[5a]-3:S[5a]-2:O-1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6]H)(S[5a]C[5a,6])(O)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]O)	N[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]O)(H)	C[5a](N[5a]C[5a,6]H)(S[5a]C[5a,6])(O){1|C<4>,1|S<2>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]O){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	N[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]O)(H){2|C<4>}	108.4677	0.697	3	108.4677	0.486	3	108.4677	0.486	3	109.4974	0.496	22	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:1:	N[5a]-3:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O)	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)(H)	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(H){1|H<1>,2|C<3>}	109.2090	0.235	2	109.1637	0.034	3	109.1637	0.034	3	109.4974	0.496	22	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:1:	N[5a]-3:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O)	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)(H)	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(H){3|C<3>}	109.0730	0.000	1	109.1637	0.034	3	109.1637	0.034	3	109.4974	0.496	22	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:1:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(O)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]O)	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(O){1|C<4>,1|S<2>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]O){1|H<1>,1|S<2>}	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(H){1|C<4>}	108.2610	0.000	1	108.2610	0.000	1	108.2610	0.000	1	109.4974	0.496	22	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:1:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|H<1>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H){1|C<3>}	109.9517	0.350	13	109.9517	0.122	13	109.8525	0.175	15	109.4974	0.496	22	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:1:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S){1|H<1>,1|O<1>,2|C<4>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H){1|C<3>}	109.1060	0.000	1	109.1060	0.000	1	109.8525	0.175	15	109.4974	0.496	22	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:1:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]S){1|H<1>,1|O<1>,2|C<4>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H){1|C<3>}	109.3100	0.000	1	109.3100	0.000	1	109.8525	0.175	15	109.4974	0.496	22	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:2:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a]N[5a])(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O)	N[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]O)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(S[5a]C[5a])(O){1|N<2>,2|C<3>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O){1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]O)(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	106.8890	0.000	1	106.8890	0.000	1	106.8890	0.000	1	107.9410	3.794	4	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:2:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](N[5a]C[6a]N[5a])(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O)	N[5a](C[5a]S[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](N[5a]C[6a]N[5a])(S[5a]C[5a])(O){3|C<3>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O){1|C<3>}	N[5a](C[5a]S[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	107.0080	0.143	2	107.0080	0.020	2	107.0080	0.020	2	107.9410	3.794	4	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:2:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-2:	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(NC)	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(S){1|H<1>,1|O<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|N<2>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(NC){1|H<1>}	110.8590	0.000	1	110.8590	0.000	1	110.8590	0.000	1	107.9410	3.794	4	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:3:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(S){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]N[5a]S){1|O<1>,1|S<2>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(C[6a]C[6a]2){2|H<1>,3|C<3>}	112.3670	0.000	1	112.3670	0.000	1	110.8810	0.782	5	110.8810	0.782	5	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:3:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(S){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(C[6a]C[6a]2){2|H<1>,3|C<3>}	110.5095	0.350	4	110.5095	0.123	4	110.8810	0.782	5	110.8810	0.782	5	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:4:	N[5a]-3:S[5a]-2:O-1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,5a]C)(S[5a]C[5a,5a])(O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]O)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)(CCHH)	C[5a](N[5a]C[5a,5a]C)(S[5a]C[5a,5a])(O){2|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]O){1|C<3>,1|C<4>,1|S<2>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)(CCHH){1|C<3>,1|S<2>}	109.9120	0.000	1	109.9120	0.000	1	109.9120	0.000	1	110.3559	0.784	60	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:4:	N[5a]-3:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O)	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)(CCHH)	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O){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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CCHH){1|Cl<1>,2|C<3>}	110.0460	0.000	1	109.5848	0.415	13	109.5962	0.385	14	110.3559	0.784	60	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:4:	N[5a]-3:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O)	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)(CCHH)	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O){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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CCHH){1|H<1>,2|C<3>}	109.5464	0.657	12	109.5848	0.415	13	109.5962	0.385	14	110.3559	0.784	60	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:4:	N[5a]-3:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O)	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)(CH3)	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O){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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CH3){1|H<1>,2|C<3>}	109.7440	0.000	1	109.7440	0.000	1	109.5962	0.385	14	110.3559	0.784	60	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:4:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]O)	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(CCHH)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O){1|C<3>,1|S<1>}	S[5a](C[5a]C[5a]2)(C[5a]N[5a]O){1|C<3>,1|C<4>,1|S<1>,1|S<2>}	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(CCHH){1|C<3>}	110.9758	0.299	4	110.9758	0.090	4	110.1067	1.867	6	110.3559	0.784	60	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:4:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]O)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(CCCH)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(CCCH){1|H<1>}	108.4150	0.000	1	108.4150	0.000	1	110.1067	1.867	6	110.3559	0.784	60	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:4:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O)	S[5a](C[5a]C[5a]S)(C[5a]N[5a]O)	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(CCHH)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O){2|S<2>}	S[5a](C[5a]C[5a]S)(C[5a]N[5a]O){1|C<4>,1|S<2>}	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(CCHH){1|S<2>}	108.3220	0.000	1	108.3220	0.000	1	110.1067	1.867	6	110.3559	0.784	60	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:4:	N[5a]-3:S[5a]-2:S-1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(S)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]S)	N[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]S[5a]S)(CC[6a]CH)	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(S){1|C<3>,1|S<2>}	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]S){1|C<3>,1|C<4>,2|S<2>}	N[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]S[5a]S)(CC[6a]CH){1|C<3>,1|S<2>}	109.0473	0.249	4	109.0473	0.062	4	109.0473	0.062	4	110.3559	0.784	60	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:4:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]2)(C[5a]N[5a]S){1|C<3>,1|C<4>,1|O<1>,1|S<2>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH){1|C<3>}	111.2576	0.376	10	111.2576	0.142	10	110.8647	0.210	35	110.3559	0.784	60	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:4:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CC[6a]HH)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]2)(C[5a]N[5a]S){1|C<3>,1|C<4>,1|O<1>,1|S<2>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CC[6a]HH){1|C<3>}	111.1300	0.000	1	111.1300	0.000	1	110.8647	0.210	35	110.3559	0.784	60	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:4:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CH3)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]2)(C[5a]N[5a]S){1|C<3>,1|C<4>,1|O<1>,1|S<2>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CH3){1|C<3>}	111.5245	0.271	2	111.5245	0.073	2	110.8647	0.210	35	110.3559	0.784	60	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:4:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|C<4>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH){1|C<3>}	110.5990	0.299	20	110.5990	0.089	20	110.8647	0.210	35	110.3559	0.784	60	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:4:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CC[6a]HH)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|C<4>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CC[6a]HH){1|C<3>}	111.0650	0.000	1	111.0650	0.000	1	110.8647	0.210	35	110.3559	0.784	60	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:3:4:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S){1|C<4>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH){1|C<3>}	110.4640	0.000	1	110.4640	0.000	1	110.8647	0.210	35	110.3559	0.784	60	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:1:	3:3:	3:4:3:	N[5a]-3:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]S[5a]O)	C[5a](N[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(O){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	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>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]S[5a]O){2|C<3>,2|C<4>,2|H<1>}	110.7300	0.000	1	110.7300	0.000	1	110.7300	0.000	1	110.7300	0.000	1	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:1:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a]){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H){1|C<3>}	110.2550	0.000	1	109.8023	0.811	3	110.2240	0.742	5	110.2240	0.742	5	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:1:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a]){1|C<4>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H){1|C<4>}	109.5760	1.147	2	109.8023	0.811	3	110.2240	0.742	5	110.2240	0.742	5	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:1:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NN){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H){1|C<3>}	110.8565	0.101	2	110.8565	0.010	2	110.2240	0.742	5	110.2240	0.742	5	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:2:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-2:	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(NC[5])	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(NC[6a]){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|N<2>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(NC[5]){1|C<3>}	110.1450	0.000	1	110.1450	0.000	1	110.1450	0.000	1	110.1450	0.000	1	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2){1|Cl<1>,1|H<1>,3|C<3>}	111.3610	0.000	1	111.3610	0.000	1	111.4832	1.002	11	111.4832	1.002	11	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[5a])	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[5a]){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2){2|H<1>,3|C<3>}	111.5350	0.000	1	111.5350	0.000	1	111.4832	1.002	11	111.4832	1.002	11	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a]){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2){1|H<1>,1|O<2>,3|C<3>}	110.2690	0.000	1	110.3303	0.056	4	111.4832	1.002	11	111.4832	1.002	11	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a]){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2){2|H<1>,3|C<3>}	110.3507	0.285	3	110.3303	0.056	4	111.4832	1.002	11	111.4832	1.002	11	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NN){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2){2|H<1>,3|C<3>}	112.4196	0.180	5	112.4196	0.033	5	111.4832	1.002	11	111.4832	1.002	11	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:4:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(CH3)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(NC[6a]){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(CH3){1|C<3>}	110.6690	0.000	1	110.6690	0.000	1	111.5970	1.722	2	111.5970	1.722	2	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:2:	3:3:	3:3:4:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(CH3)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(NN){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(CH3){1|C<3>}	112.5250	0.000	1	112.5250	0.000	1	111.5970	1.722	2	111.5970	1.722	2	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:3:	3:2:	3:3:3:	N[5a]-3:S[5a]-2:C[4]-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5]-3:C[5a]-3:	C[5a](N[5a]C[5a]C[5])(S[5a]N[5a])(C[4]S[4]2)	S[5a](C[5a]N[5a]C[4])(N[5a]C[5a])	N[5a](C[5a]S[5a]C[4])(C[5]C[5]N[5])(C[5a]N[5a]C)	C[5a](N[5a]C[5a]C[5])(S[5a]N[5a])(C[4]S[4]2){1|N<2>,1|S<2>,2|C<3>}	S[5a](C[5a]N[5a]C[4])(N[5a]C[5a]){2|C<3>,2|S<2>}	N[5a](C[5a]S[5a]C[4])(C[5]C[5]N[5])(C[5a]N[5a]C){1|H<1>,4|S<2>}	110.0790	0.000	1	110.0790	0.000	1	110.0790	0.000	1	110.0790	0.000	1	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:3:	3:3:	3:3:3:	N[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCC)	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[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCC){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	112.3510	0.000	1	112.3510	0.000	1	111.6140	2.570	4	111.6140	2.570	4	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:3:	3:3:	3:3:3:	N[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH)	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[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	111.3683	1.869	3	111.3683	3.493	3	111.6140	2.570	4	111.6140	2.570	4	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP2	C[5a]	S[5a]	N[5a]	3:2:3:	3:3:	3:3:4:	N[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(CCHH)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<4>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(CCHH){1|C<3>}	111.5050	0.000	1	111.5050	0.000	1	111.5050	0.000	1	111.5050	0.000	1	109.9397	2.397	131	110.4176	3.826	270
727	181	813	5:SP2_SP2_SP3	C[5a]	S[5a]	N[5a,6]	3:2:1:	3:3:	3:3:4:	N[5a,6]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](N[5a,6]N[5a,6]C[6])(S[5a]C[5a])(O)	S[5a](C[5a]N[5a,6]O)2	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]S[5a]O)(C[6]C[6]HH)	C[5a](N[5a,6]N[5a,6]C[6])(S[5a]C[5a])(O){1|O<1>,2|C<4>,2|H<1>}	S[5a](C[5a]N[5a,6]O)2{2|C<4>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]S[5a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,4|H<1>}	109.2273	0.116	3	109.2273	0.014	3	109.2273	0.014	3	109.2273	0.014	3	109.2273	0.014	3	109.2273	0.014	3
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5,6]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[5,6]-3:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:N[5,6]-3:C[6]-3:	C[5,5a](C[5,5a]C[5a]B[5])(C[5,6]N[5,6]C[6])(S[5a]C[5a])	S[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]2)	C[5,6](C[5,5a]C[5,5a]S[5a])(N[5,6]B[5]C[6])(C[6]C[6]H)	C[5,5a](C[5,5a]C[5a]B[5])(C[5,6]N[5,6]C[6])(S[5a]C[5a]){2|Br<1>,1|H<1>,4|C<3>}	S[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]2){1|B<4>,1|N<3>,4|C<3>}	C[5,6](C[5,5a]C[5,5a]S[5a])(N[5,6]B[5]C[6])(C[6]C[6]H){2|Br<1>,2|H<1>,3|C<3>}	132.6090	0.000	1	132.6090	0.000	1	132.0650	0.592	2	131.6193	0.892	3	131.6193	0.892	3	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5,6]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[5,6]-3:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:N[5,6]-3:C[6]-3:	C[5,5a](C[5,5a]C[5a]B[5])(C[5,6]N[5,6]C[6])(S[5a]C[5a])	S[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]Si)	C[5,6](C[5,5a]C[5,5a]S[5a])(N[5,6]B[5]C[6])(C[6]C[6]H)	C[5,5a](C[5,5a]C[5a]B[5])(C[5,6]N[5,6]C[6])(S[5a]C[5a]){1|Si<4>,2|H<1>,4|C<3>}	S[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]Si){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	C[5,6](C[5,5a]C[5,5a]S[5a])(N[5,6]B[5]C[6])(C[6]C[6]H){2|H<1>,5|C<3>}	131.5210	0.000	1	131.5210	0.000	1	132.0650	0.592	2	131.6193	0.892	3	131.6193	0.892	3	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5,6]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[5,6]-3:S[5a]-2:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:N[5,6]-3:C[6]-3:	C[5,5a](C[5,5a]C[5a,6a]B[5])(C[5,6]N[5,6]C[6])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])	C[5,6](C[5,5a]C[5,5a]S[5a])(N[5,6]B[5]C[6])(C[6]C[6]H)	C[5,5a](C[5,5a]C[5a,6a]B[5])(C[5,6]N[5,6]C[6])(S[5a]C[5a,6a]){1|H<1>,2|C<4>,4|C<3>}	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[5,6](C[5,5a]C[5,5a]S[5a])(N[5,6]B[5]C[6])(C[6]C[6]H){2|C<4>,2|H<1>,3|C<3>}	130.7280	0.000	1	130.7280	0.000	1	130.7280	0.000	1	131.6193	0.892	3	131.6193	0.892	3	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:1:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5,5a]-3:	C[5,5a]-3:C[5]-3:H-1:	C[5,5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5,5a])(C[5]C[5]H)	S[5a](C[5,5a]C[5,5a]C[5])2	C[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]C)(H)	C[5,5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5,5a])(C[5]C[5]H){1|C<3>,1|C<4>,1|S<4>,2|O<1>}	S[5a](C[5,5a]C[5,5a]C[5])2{2|C<3>,2|H<1>,2|S<4>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]C)(H){2|C<3>,2|O<1>}	131.8035	0.337	2	131.8035	0.114	2	131.8285	0.286	4	134.5045	8.351	13	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:1:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5,5a]-3:	C[5,5a]-3:C[5]-3:H-1:	C[5,5a](C[5,5a]C[5,5a]Se[5])(S[5a]C[5,5a])(C[5]C[5]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5,5a]C[5,5a]C[5])	C[5](C[5,5a]C[5,5a]S[5a])(C[5]Se[5]Si)(H)	C[5,5a](C[5,5a]C[5,5a]Se[5])(S[5a]C[5,5a])(C[5]C[5]H){1|Se<2>,1|Si<4>,1|C<3>}	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5,5a]C[5,5a]C[5]){2|Se<2>,1|H<1>,3|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5]Se[5]Si)(H){2|C<3>}	131.8535	0.861	2	131.8535	0.741	2	131.8285	0.286	4	134.5045	8.351	13	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:1:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:H-1:	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(C[5]C[5]H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]H)(H)	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(C[5]C[5]H){1|C<3>,2|H<1>,2|O<1>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2){1|S<2>,1|S<4>,2|C<3>,2|H<1>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]H)(H){2|C<3>,2|O<1>}	132.8880	0.000	1	132.8880	0.000	1	133.0133	0.032	3	134.5045	8.351	13	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:1:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:H-1:	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(C[5]C[5]H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5])(H)	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(C[5]C[5]H){1|C<3>,2|H<1>,2|O<1>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|C<3>,1|S<4>,2|H<1>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5])(H){1|S<4>,2|O<1>,3|C<3>}	132.9350	0.000	1	132.9350	0.000	1	133.0133	0.032	3	134.5045	8.351	13	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:1:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:H-1:	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(C[5]C[5]H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5a]S[5])(H)	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(C[5]C[5]H){1|C<3>,2|H<1>,2|O<1>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|C<3>,1|S<4>,2|H<1>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5a]S[5])(H){1|S<2>,2|O<1>,3|C<3>}	133.2170	0.000	1	133.2170	0.000	1	133.0133	0.032	3	134.5045	8.351	13	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:1:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:O-1:	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]O)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]O)(O)	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]O){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2){1|H<1>,1|N<3>,1|O<1>,1|S<2>,2|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]O)(O){1|C<4>,2|C<3>}	139.6115	0.032	2	139.6115	0.001	2	139.6115	0.001	2	134.5045	8.351	13	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:1:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:S-1:	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]S)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C)(S)	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]S){2|H<1>,3|C<3>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<1>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C)(S){4|C<3>}	133.9270	0.000	1	133.9270	0.000	1	133.9270	0.000	1	134.5045	8.351	13	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:1:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:N[5]-3:O-1:	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]N[5]O)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2)	C[5](C[5,5a]C[5,5a]S[5a])(N[5]C[5]C)(O)	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]N[5]O){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2){1|H<1>,1|N<3>,1|O<1>,1|S<2>,2|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])(N[5]C[5]C)(O){1|O<1>,2|C<3>}	137.2250	0.000	1	137.2250	0.000	1	136.4575	1.178	2	134.5045	8.351	13	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:1:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:N[5]-3:O-1:	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]N[5]O)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5a]C[5,5a]S[5a])(N[5]C[6a]C[5])(O)	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]N[5]O){2|C<3>,3|H<1>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5](C[5,5a]C[5,5a]S[5a])(N[5]C[6a]C[5])(O){1|H<1>,5|C<3>}	135.6900	0.000	1	135.6900	0.000	1	136.4575	1.178	2	134.5045	8.351	13	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:1:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5]-3:H-1:	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(S[5a]C[5a,6a])(C[5]C[5]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5]C)(H)	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(S[5a]C[5a,6a])(C[5]C[5]H){1|C<4>,4|C<3>}	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[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5]C)(H){4|C<3>}	136.1390	0.000	1	136.1390	0.000	1	136.1390	0.000	1	134.5045	8.351	13	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:2:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a,5a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,6a]-3:C-2:	C[5,5a](C[5,5a]C[5a,5a]C[5,6a])(S[5a]C[5a,5a])(C[5]C[5,6a]C)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5,5a]C[5,5a]C[5])	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(CC)	C[5,5a](C[5,5a]C[5a,5a]C[5,6a])(S[5a]C[5a,5a])(C[5]C[5,6a]C){4|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5,5a]C[5,5a]C[5]){2|C<2>,4|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(CC){1|H<1>,4|C<3>}	135.5890	0.000	2	135.5890	0.000	2	135.5890	0.000	2	135.5890	0.000	2	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:C-3:	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]C)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[5])	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C)(COO)	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]C){1|C<4>,1|H<1>,2|C<3>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[5]){1|Fe<10>,1|H<1>,2|C<4>,3|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C)(COO){3|C<3>}	137.3700	0.000	1	137.3700	0.000	1	138.2233	2.672	3	138.8940	1.077	37	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:C-3:	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]C)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C)(COO)	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]C){1|H<1>,3|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[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C)(COO){3|C<3>}	137.1920	0.000	1	137.1920	0.000	1	138.2233	2.672	3	138.8940	1.077	37	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:C-3:	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]C)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]O)(CCC)	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]C){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]O)(CCC){1|C<4>,2|C<3>}	140.1080	0.000	1	140.1080	0.000	1	138.2233	2.672	3	138.8940	1.077	37	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]2)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C[5])(C[5]C[5]H)	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]2){2|C<3>,4|H<1>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C[5])(C[5]C[5]H){1|S<2>,2|H<1>,4|C<3>}	138.7647	0.305	26	138.7647	0.093	26	139.0840	0.647	31	138.8940	1.077	37	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]2)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C[5])(C[5]N[5]O)	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]2){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C[5])(C[5]N[5]O){1|C<4>,1|N<3>,1|O<1>,1|S<2>,3|C<3>}	140.0460	0.000	1	140.0460	0.000	1	139.0840	0.647	31	138.8940	1.077	37	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]2)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C[5])(C[5]N[5]O)	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]2){1|O<1>,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[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C[5])(C[5]N[5]O){1|H<1>,1|N<3>,1|O<1>,1|S<2>,3|C<3>}	140.9880	0.000	1	140.9880	0.000	1	139.0840	0.647	31	138.8940	1.077	37	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]2)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C[5])(C[5]N[5]O)	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]2){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C[5])(C[5]N[5]O){1|C<4>,1|N<3>,1|O<1>,1|S<2>,3|C<3>}	140.9250	0.170	2	140.8957	0.017	3	139.0840	0.647	31	138.8940	1.077	37	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]2)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C[5])(C[5]N[5]O)	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]2){1|O<1>,2|C<3>,3|H<1>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C[5])(C[5]N[5]O){1|H<1>,1|N<3>,1|O<1>,1|S<2>,3|C<3>}	140.8370	0.000	1	140.8957	0.017	3	139.0840	0.647	31	138.8940	1.077	37	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5]-3:C-3:	C[5,5a](C[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(C[5]C[5]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C)(CCH)	C[5,5a](C[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(C[5]C[5]C){4|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[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C)(CCH){3|C<3>}	135.6310	0.000	1	135.6310	0.000	1	135.6310	0.000	1	138.8940	1.077	37	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a,6a]N[5])(S[5a]C[5a,6a])(C[5]C[5]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C[5])(C[5]N[5]O)	C[5,5a](C[5,5a]C[5a,6a]N[5])(S[5a]C[5a,6a])(C[5]C[5]2){1|C<4>,1|O<1>,4|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[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C[5])(C[5]N[5]O){1|C<4>,1|N<3>,1|O<1>,1|S<2>,3|C<3>}	139.1770	0.000	1	139.1770	0.000	1	139.1770	0.000	1	138.8940	1.077	37	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:N[5]-3:C-3:	C[5,5a](C[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(C[5]N[5]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[5](C[5,5a]C[5,5a]S[5a])(N[5]C[5]C)(CCH)	C[5,5a](C[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(C[5]N[5]C){1|C<4>,1|O<1>,2|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[5](C[5,5a]C[5,5a]S[5a])(N[5]C[5]C)(CCH){1|O<1>,2|C<3>}	137.9960	0.000	1	137.9960	0.000	1	137.9960	0.000	1	138.8940	1.077	37	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:4:1:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-4:O-1:	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]O)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]FF)(O)	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]O){1|C<3>,1|H<1>,1|O<1>,2|F<1>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2){1|C<4>,1|H<1>,1|O<1>,1|S<2>,2|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]FF)(O){1|O<1>,2|C<3>}	132.8390	0.000	1	132.8390	0.000	1	133.7360	1.609	2	135.5047	10.189	3	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:4:1:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-4:O-1:	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]O)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]CO)(O)	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]O){1|O<2>,2|C<3>,3|H<1>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]CO)(O){1|H<1>,3|C<3>}	134.6330	0.000	1	134.6330	0.000	1	133.7360	1.609	2	135.5047	10.189	3	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:2:3:	3:3:	3:4:1:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,5]-4:O-1:	C[5,5a](C[5,5a]C[5a,6a]O[5])(S[5a]C[5a,6a])(C[5]C[5,5]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[5](C[5,5a]C[5,5a]S[5a])(C[5,5]C[5]O[5]2)(O)	C[5,5a](C[5,5a]C[5a,6a]O[5])(S[5a]C[5a,6a])(C[5]C[5,5]O){1|C<4>,1|O<2>,2|C<3>}	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[5](C[5,5a]C[5,5a]S[5a])(C[5,5]C[5]O[5]2)(O){3|C<3>,3|C<4>}	139.0420	0.000	1	139.0420	0.000	1	139.0420	0.000	1	135.5047	10.189	3	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:1:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]O)(S[5a]C[5a])	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5,5a]S[5a])(O)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]O)(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|Br<1>,1|O<1>,2|C<3>}	C[5](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5,5a]S[5a])(O){1|H<1>,1|S<2>,3|C<3>}	136.4360	0.188	2	136.4360	0.035	2	136.7925	0.185	4	136.7925	0.185	4	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:1:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]O)(S[5a]C[5a])	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]Si)	C[5](C[5,5a]C[5,5a]S[5a])2(O)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]O)(S[5a]C[5a]){1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]Si){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])2(O){4|C<3>}	137.1490	0.106	2	137.1490	0.011	2	136.7925	0.185	4	136.7925	0.185	4	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,6a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5,5a]C[5,6a])(C[5]C[5,6a]C[5])(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]C[5])2	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(C[5]S[5]2)	C[5,5a](C[5,5a]C[5,5a]C[5,6a])(C[5]C[5,6a]C[5])(S[5a]C[5,5a]){2|S<2>,4|C<3>}	S[5a](C[5,5a]C[5,5a]C[5])2{6|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(C[5]S[5]2){1|H<1>,6|C<3>}	134.8530	0.117	2	134.8530	0.014	2	134.8530	0.014	2	134.1249	11.394	19	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:C-3:	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]C)(S[5a]C[5a])	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5a]C[5,5a]S[5a])2(CCC)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]C)(S[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])2(CCC){4|C<3>}	136.7240	0.291	2	136.7240	0.085	2	136.7240	0.085	2	134.1249	11.394	19	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,6a]-3:C-3:	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]C)(S[5a]C[5a])	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(CCC)	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]C)(S[5a]C[5a]){1|H<1>,3|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[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(CCC){1|H<1>,4|C<3>}	137.5970	0.000	1	137.5970	0.000	1	137.7820	0.068	2	134.1249	11.394	19	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,6a]-3:C-3:	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]C)(S[5a]C[5a])	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(CHS)	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]C)(S[5a]C[5a]){2|C<3>,2|H<1>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(CHS){1|H<1>,4|C<3>}	137.9670	0.000	1	137.9670	0.000	1	137.7820	0.068	2	134.1249	11.394	19	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]C[6a])(S[5a]C[5a])	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2)	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]C[6a])(S[5a]C[5a]){1|H<1>,5|C<3>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2){1|H<1>,1|S<2>,4|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2){1|H<1>,2|C<4>,6|C<3>}	135.8400	0.000	1	135.8400	0.000	1	135.8400	0.000	1	134.1249	11.394	19	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:C[6a]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5]C[6a]C[5])(S[5a]C[5a])	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[6a]S[5])(C[6a]C[6a]2)	C[5,5a](C[5,5a]C[5a]S[5])(C[5]C[6a]C[5])(S[5a]C[5a]){2|O<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[5](C[5,5a]C[5,5a]S[5a])(C[5]C[6a]S[5])(C[6a]C[6a]2){2|H<1>,2|O<1>,6|C<3>}	132.2830	0.031	2	132.2830	0.001	2	132.2830	0.001	2	134.1249	11.394	19	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5a,5a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,6a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a,5a]C[5,6a])(C[5]C[5,6a]C[5])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5,5a]C[5,5a]C[5])	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(C[5]S[5]2)	C[5,5a](C[5,5a]C[5a,5a]C[5,6a])(C[5]C[5,6a]C[5])(S[5a]C[5a,5a]){3|C<3>,3|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5,5a]C[5,5a]C[5]){1|S<2>,5|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(C[5]S[5]2){1|H<1>,6|C<3>}	135.2000	0.000	1	135.2000	0.000	1	135.2000	0.000	1	134.1249	11.394	19	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5a,5a]-3:C[5,5a]-3:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5,5a](C[5,5a]C[5a,5a]P[5])(C[5]C[5a]C[5])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5,5a]C[5,5a]C[5])	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5a]P[5])(C[5a]C[5a]2)	C[5,5a](C[5,5a]C[5a,5a]P[5])(C[5]C[5a]C[5])(S[5a]C[5a,5a]){1|O<1>,1|S<2>,5|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5,5a]C[5,5a]C[5]){1|H<1>,1|P<4>,1|S<2>,3|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5a]P[5])(C[5a]C[5a]2){1|C<4>,1|H<1>,1|O<1>,1|S<2>,6|C<3>}	129.4550	0.000	1	129.4550	0.000	1	129.4550	0.000	1	134.1249	11.394	19	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:	C[5,5a](C[5,5a]C[5a,6a]C[5,6a])(C[5]C[5,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)	C[5,5a](C[5,5a]C[5a,6a]C[5,6a])(C[5]C[5,6a]C[6a])(S[5a]C[5a,6a]){6|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[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2){1|H<1>,2|C<4>,6|C<3>}	135.9860	0.000	2	136.0466	0.071	5	136.0466	0.071	5	134.1249	11.394	19	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:	C[5,5a](C[5,5a]C[5a,6a]C[5,6a])(C[5]C[5,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)	C[5,5a](C[5,5a]C[5a,6a]C[5,6a])(C[5]C[5,6a]C[6a])(S[5a]C[5a,6a]){6|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[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2){1|H<1>,2|F<1>,6|C<3>}	136.0870	0.369	3	136.0466	0.071	5	136.0466	0.071	5	134.1249	11.394	19	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5,5a](C[5,5a]C[5a,6a]P[5])(C[5]C[5a]C[5])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5a]P[5])(C[5a]C[5a]2)	C[5,5a](C[5,5a]C[5a,6a]P[5])(C[5]C[5a]C[5])(S[5a]C[5a,6a]){1|O<1>,6|C<3>}	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[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5a]P[5])(C[5a]C[5a]2){1|C<4>,1|H<1>,1|O<1>,1|S<2>,6|C<3>}	129.7270	0.000	1	129.7270	0.000	1	128.1207	2.005	3	134.1249	11.394	19	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5,5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5]C[5a]C[5])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5a]Si[5])(C[5a]C[5a]2)	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5]C[5a]C[5])(S[5a]C[5a,6a]){2|C<4>,5|C<3>}	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[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5a]Si[5])(C[5a]C[5a]2){1|H<1>,1|S<2>,3|C<4>,5|C<3>}	127.3175	0.374	2	127.3175	0.140	2	128.1207	2.005	3	134.1249	11.394	19	136.6778	9.591	78	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[5,6]	3:3:2:	3:3:	3:4:2:	C[5,6]-3:C[5a,6]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5,6]-4:N[5]-2:	C[5a,6](C[5,6]C[5,6]N[5])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)	C[5,6](C[5a,6]C[5a,6]S[5a])(C[5,6]C[6]O[5]C)(N[5]C[5])	C[5a,6](C[5,6]C[5,6]N[5])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	S[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|C<4>}	C[5,6](C[5a,6]C[5a,6]S[5a])(C[5,6]C[6]O[5]C)(N[5]C[5]){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	126.0580	0.000	1	126.0580	0.000	1	126.0580	0.000	1	126.9655	1.647	2	126.9655	1.647	2	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a,6]	S[5a]	C[5,6]	3:3:2:	3:3:	3:4:2:	C[5a,6]-3:C[5,6]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5,6]-4:N[5]-2:	C[5a,6](C[5a,6]C[5,6]N[5a])(C[5,6]C[5,6]N[5])(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]N[5a])	C[5,6](C[5a,6]C[5a,6]S[5a])(C[5,6]C[5,6]S[5]C)(N[5]C[5])	C[5a,6](C[5a,6]C[5,6]N[5a])(C[5,6]C[5,6]N[5])(S[5a]C[5a]){1|N<2>,1|S<2>,2|C<3>,2|C<4>}	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[5,6](C[5a,6]C[5a,6]S[5a])(C[5,6]C[5,6]S[5]C)(N[5]C[5]){1|C<4>,1|N<2>,1|S<2>,3|C<3>}	127.8730	0.000	1	127.8730	0.000	1	127.8730	0.000	1	126.9655	1.647	2	126.9655	1.647	2	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	N[5a]-2:S[5a]-2:C[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[5]-2:N[5]-2:	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])	C[5](C[5a]N[5a]S[5a])(N[5]S[5])2	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>}	C[5](C[5a]N[5a]S[5a])(N[5]S[5])2{2|C<3>}	118.5295	0.588	2	118.5295	0.345	2	118.5295	0.345	2	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	N[5a]-2:S[5a]-2:C[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[5]-2:S[5]-2:	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])	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]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>}	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5]){1|O<2>,2|C<3>}	119.1490	0.000	1	119.8013	0.557	7	119.8013	0.557	7	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	N[5a]-2:S[5a]-2:C[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[5]-2:S[5]-2:	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])	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]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>}	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5]){1|O<1>,2|C<3>,2|C<4>}	120.2065	0.574	4	119.8013	0.557	7	119.8013	0.557	7	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	N[5a]-2:S[5a]-2:C[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[5]-2:S[5]-2:	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])	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]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>}	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5]){2|C<3>,2|C<4>,2|H<1>}	119.9500	0.000	1	119.8013	0.557	7	119.8013	0.557	7	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	N[5a]-2:S[5a]-2:C[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[5]-2:S[5]-2:	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])	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]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>}	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5]){3|C<3>,3|H<1>}	118.6840	0.000	1	119.8013	0.557	7	119.8013	0.557	7	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](S[5a]C[5,5a])2(C[5]S[5]2)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5])	C[5](C[5a]S[5a]2)(S[5]C[5,5])2	C[5a](S[5a]C[5,5a])2(C[5]S[5]2){2|C<3>,2|S<2>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5]){1|C<3>,3|S<2>}	C[5](C[5a]S[5a]2)(S[5]C[5,5])2{2|C<3>,2|S<2>}	121.8610	0.914	2	121.8610	0.835	2	122.1024	0.766	59	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](S[5a]C[5,5a])2(C[5]S[5]2)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5])	C[5](C[5a]S[5a]2)(S[5]C[5,6])2	C[5a](S[5a]C[5,5a])2(C[5]S[5]2){2|C<3>,2|S<2>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5]){1|C<3>,3|S<2>}	C[5](C[5a]S[5a]2)(S[5]C[5,6])2{2|C<3>,2|S<2>}	122.0500	0.262	4	122.0500	0.069	4	122.1024	0.766	59	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](S[5a]C[5,5a])2(C[5]S[5]2)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5])	C[5](C[5a]S[5a]2)(S[5]C[5])2	C[5a](S[5a]C[5,5a])2(C[5]S[5]2){2|C<3>,2|S<2>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5]){1|C<3>,3|S<2>}	C[5](C[5a]S[5a]2)(S[5]C[5])2{2|C<3>,2|H<1>}	122.1350	0.934	50	122.1155	0.832	53	122.1024	0.766	59	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](S[5a]C[5,5a])2(C[5]S[5]2)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5])	C[5](C[5a]S[5a]2)(S[5]C[5])2	C[5a](S[5a]C[5,5a])2(C[5]S[5]2){2|C<3>,2|S<2>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5]){1|C<3>,3|S<2>}	C[5](C[5a]S[5a]2)(S[5]C[5])2{2|C<3>,2|S<2>}	121.6500	0.112	2	122.1155	0.832	53	122.1024	0.766	59	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](S[5a]C[5,5a])2(C[5]S[5]2)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5])	C[5](C[5a]S[5a]2)(S[5]C[5])2	C[5a](S[5a]C[5,5a])2(C[5]S[5]2){2|C<3>,2|S<2>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5]){1|C<3>,3|S<2>}	C[5](C[5a]S[5a]2)(S[5]C[5])2{4|C<3>}	122.0680	0.000	1	122.1155	0.832	53	122.1024	0.766	59	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](S[5a]C[5a,6a])2(C[5]S[5]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5](C[5a]S[5a]2)(S[5]C[5,6])2	C[5a](S[5a]C[5a,6a])2(C[5]S[5]2){4|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[5](C[5a]S[5a]2)(S[5]C[5,6])2{2|C<3>,2|O<2>}	122.0455	0.293	4	122.0455	0.086	4	122.0455	0.086	4	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](S[5a]C[5a])2(C[5]S[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5])	C[5](C[5a]S[5a]2)(S[5]C[5,6])2	C[5a](S[5a]C[5a])2(C[5]S[5]2){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5]){1|O<1>,4|S<2>}	C[5](C[5a]S[5a]2)(S[5]C[5,6])2{2|C<3>,2|O<2>}	122.5102	2.089	6	121.2575	6.531	13	121.9731	4.266	46	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](S[5a]C[5a])2(C[5]S[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5])	C[5](C[5a]S[5a]2)(S[5]C[5,6])2	C[5a](S[5a]C[5a])2(C[5]S[5]2){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5]){1|O<1>,4|S<2>}	C[5](C[5a]S[5a]2)(S[5]C[5,6])2{2|C<3>,2|S<2>}	119.2554	2.434	5	121.2575	6.531	13	121.9731	4.266	46	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](S[5a]C[5a])2(C[5]S[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5])	C[5](C[5a]S[5a]2)(S[5]C[5,6])2	C[5a](S[5a]C[5a])2(C[5]S[5]2){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5]){2|Se<2>,1|O<1>,2|S<2>}	C[5](C[5a]S[5a]2)(S[5]C[5,6])2{2|C<3>,2|O<2>}	122.5045	0.528	2	121.2575	6.531	13	121.9731	4.266	46	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](S[5a]C[5a])2(C[5]S[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5])	C[5](C[5a]S[5a]2)(S[5]C[5,6a])2	C[5a](S[5a]C[5a])2(C[5]S[5]2){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5]){1|O<1>,4|S<2>}	C[5](C[5a]S[5a]2)(S[5]C[5,6a])2{4|C<3>}	123.0127	1.406	6	123.0127	1.978	6	121.9731	4.266	46	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](S[5a]C[5a])2(C[5]S[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5])	C[5](C[5a]S[5a]2)(S[5]C[5])2	C[5a](S[5a]C[5a])2(C[5]S[5]2){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5]){1|O<1>,4|S<2>}	C[5](C[5a]S[5a]2)(S[5]C[5])2{2|C<3>,2|S<2>}	121.5755	2.249	2	121.5755	5.059	2	121.9731	4.266	46	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](S[5a]C[5a])2(C[5]S[5]2)	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C)	C[5](C[5a]S[5a]2)(S[5]C[5,6])2	C[5a](S[5a]C[5a])2(C[5]S[5]2){1|C<4>,3|C<3>}	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C){1|C<3>,2|S<2>}	C[5](C[5a]S[5a]2)(S[5]C[5,6])2{2|C<3>,2|S<2>}	122.3920	0.294	2	122.7280	0.182	4	121.9731	4.266	46	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](S[5a]C[5a])2(C[5]S[5]2)	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C)	C[5](C[5a]S[5a]2)(S[5]C[5,6])2	C[5a](S[5a]C[5a])2(C[5]S[5]2){1|C<4>,3|C<3>}	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C){1|C<4>,2|S<2>}	C[5](C[5a]S[5a]2)(S[5]C[5,6])2{2|C<3>,2|S<2>}	123.0640	0.089	2	122.7280	0.182	4	121.9731	4.266	46	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](S[5a]C[5a])2(C[5]S[5]2)	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O)	C[5](C[5a]S[5a]2)(S[5]C[5,6])2	C[5a](S[5a]C[5a])2(C[5]S[5]2){1|O<1>,3|C<3>}	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O){1|C<3>,2|S<2>}	C[5](C[5a]S[5a]2)(S[5]C[5,6])2{2|C<3>,2|O<2>}	121.8358	1.526	8	122.6709	4.324	13	121.9731	4.266	46	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](S[5a]C[5a])2(C[5]S[5]2)	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O)	C[5](C[5a]S[5a]2)(S[5]C[5,6])2	C[5a](S[5a]C[5a])2(C[5]S[5]2){1|O<1>,3|C<3>}	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O){1|C<3>,2|S<2>}	C[5](C[5a]S[5a]2)(S[5]C[5,6])2{2|C<3>,2|S<2>}	124.0072	2.295	5	122.6709	4.324	13	121.9731	4.266	46	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](S[5a]C[5a])2(C[5]S[5]2)	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O)	C[5](C[5a]S[5a]2)(S[5]C[5,6a])2	C[5a](S[5a]C[5a])2(C[5]S[5]2){1|O<1>,3|C<3>}	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O){1|C<3>,2|S<2>}	C[5](C[5a]S[5a]2)(S[5]C[5,6a])2{4|C<3>}	120.5628	0.925	6	120.5628	0.855	6	121.9731	4.266	46	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:2:2:	S[5a]-2:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](S[5a]C[5a])2(C[5]S[5]2)	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O)	C[5](C[5a]S[5a]2)(S[5]C[5])2	C[5a](S[5a]C[5a])2(C[5]S[5]2){1|O<1>,3|C<3>}	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O){1|C<3>,2|S<2>}	C[5](C[5a]S[5a]2)(S[5]C[5])2{2|C<3>,2|S<2>}	122.0885	2.818	2	122.0885	7.940	2	121.9731	4.266	46	121.8530	2.533	118	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C[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])(C[5]C[5]2)	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]N[5a]S[5a])(C[5]C[5]H)2	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>}	C[5](C[5a]N[5a]S[5a])(C[5]C[5]H)2{4|C<3>}	121.0140	1.592	2	121.0140	2.536	2	121.0140	2.536	2	121.0140	2.536	2	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	2:2:3:	3:3:	3:4:4:	S[5a]-2:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:C[5]-4:	C[5a](S[5a]C[5,5a])2(C[5]C[5]2)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5])	C[5](C[5a]S[5a]2)(C[5]C[5]HH)2	C[5a](S[5a]C[5,5a])2(C[5]C[5]2){2|C<4>,2|S<2>,4|H<1>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5]){1|C<3>,1|S<2>,2|C<4>}	C[5](C[5a]S[5a]2)(C[5]C[5]HH)2{2|C<3>,4|H<1>}	122.2385	0.339	2	122.2385	0.115	2	122.2385	0.115	2	122.2385	0.115	2	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:2:	3:3:	3:2:2:	C[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-2:S[5]-2:	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)	C[5](C[5a]N[5a]S[5a])(C[5]C[5])(S[5]C[5])	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>}	C[5](C[5a]N[5a]S[5a])(C[5]C[5])(S[5]C[5]){2|C<3>}	121.0735	0.957	2	121.0735	0.915	2	121.0735	0.915	2	122.0282	2.670	10	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:2:	3:3:	3:2:2:	C[5]-3:S[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:Se[5]-2:Se[5]-2:	C[5a](C[5]Se[5]2)(S[5a]C[5a])2	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5])	C[5](C[5a]S[5a]2)(Se[5]C[5,6])2	C[5a](C[5]Se[5]2)(S[5a]C[5a])2{1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5]){4|Se<2>,1|O<1>}	C[5](C[5a]S[5a]2)(Se[5]C[5,6])2{2|C<3>,2|S<2>}	123.6515	1.210	4	123.6515	1.465	4	122.2669	2.976	8	122.0282	2.670	10	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:2:	3:3:	3:2:2:	C[5]-3:S[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:Se[5]-2:Se[5]-2:	C[5a](C[5]Se[5]2)(S[5a]C[5a])2	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O)	C[5](C[5a]S[5a]2)(Se[5]C[5,6])2	C[5a](C[5]Se[5]2)(S[5a]C[5a])2{1|O<1>,3|C<3>}	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O){2|Se<2>,1|C<3>}	C[5](C[5a]S[5a]2)(Se[5]C[5,6])2{2|C<3>,2|S<2>}	120.8822	0.606	4	120.8822	0.367	4	122.2669	2.976	8	122.0282	2.670	10	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:2:	3:3:	3:3:2:	C[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:Se[5]-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	C[5](C[5a]N[5a]S[5a])(C[5]C[5]H)(Se[5]C[5])	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>}	C[5](C[5a]N[5a]S[5a])(C[5]C[5]H)(Se[5]C[5]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	124.8750	0.109	2	124.8750	0.012	2	124.8750	0.012	2	124.1067	1.777	3	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:2:	3:3:	3:3:2:	C[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5]-3:S[5]-2:	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])	C[5](C[5a]N[5a]S[5a])(N[5]C[5]O)(S[5]C[5])	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>}	C[5](C[5a]N[5a]S[5a])(N[5]C[5]O)(S[5]C[5]){1|C<4>,3|C<3>}	122.5700	0.000	1	122.5700	0.000	1	122.5700	0.000	1	124.1067	1.777	3	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5]-2:N[5]-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(N[5]C[5])2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){2|C<4>,2|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|H<1>,2|N<2>}	C[5](C[5a]C[5a]S[5a])(N[5]C[5])2{2|C<3>,5|H<1>}	120.2170	0.000	1	120.2170	0.000	1	121.4697	1.224	3	121.4233	4.468	22	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5]-2:N[5]-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	S[5a](C[5a]C[5a]C[5])2	C[5](C[5a]C[5a]S[5a])(N[5]C[5])2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[5])2{2|H<1>,4|N<2>}	C[5](C[5a]C[5a]S[5a])(N[5]C[5])2{1|H<1>,4|C<3>}	122.0960	0.305	2	122.0960	0.093	2	121.4697	1.224	3	121.4233	4.468	22	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5])	C[5](C[5a]C[5a]S[5a])(S[5]C[5,6])2	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2){3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5]){1|O<1>,4|S<2>}	C[5](C[5a]C[5a]S[5a])(S[5]C[5,6])2{1|C<3>,1|O<1>,3|S<2>}	120.0620	0.365	2	119.2790	0.430	6	121.4159	5.077	19	121.4233	4.468	22	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5])	C[5](C[5a]C[5a]S[5a])(S[5]C[5,6])2	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2){3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5]){1|O<1>,4|S<2>}	C[5](C[5a]C[5a]S[5a])(S[5]C[5,6])2{2|Se<2>,1|C<3>,1|O<1>,1|S<2>}	118.8875	0.243	4	119.2790	0.430	6	121.4159	5.077	19	121.4233	4.468	22	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5])	C[5](C[5a]C[5a]S[5a])(S[5]C[5])2	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2){1|C<2>,2|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5]){1|O<1>,4|S<2>}	C[5](C[5a]C[5a]S[5a])(S[5]C[5])2{1|C<3>,1|H<1>,1|O<1>,1|S<2>}	127.3260	0.000	1	122.4022	4.099	13	121.4159	5.077	19	121.4233	4.468	22	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5])	C[5](C[5a]C[5a]S[5a])(S[5]C[5])2	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2){3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5]){1|O<1>,4|S<2>}	C[5](C[5a]C[5a]S[5a])(S[5]C[5])2{1|C<3>,1|H<1>,1|I<1>,1|O<1>,1|S<2>}	122.9200	0.000	1	122.4022	4.099	13	121.4159	5.077	19	121.4233	4.468	22	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5])	C[5](C[5a]C[5a]S[5a])(S[5]C[5])2	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2){3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5]){1|O<1>,4|S<2>}	C[5](C[5a]C[5a]S[5a])(S[5]C[5])2{1|C<3>,1|O<1>,1|S<2>,2|H<1>}	121.9675	1.549	10	122.4022	4.099	13	121.4159	5.077	19	121.4233	4.468	22	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5]-2:S[5]-2:	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5])	C[5](C[5a]C[5a]S[5a])(S[5]C[5])2	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2){3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5]){1|O<1>,4|S<2>}	C[5](C[5a]C[5a]S[5a])(S[5]C[5])2{1|C<3>,1|O<1>,1|S<2>,2|I<1>}	121.3080	0.000	1	122.4022	4.099	13	121.4159	5.077	19	121.4233	4.468	22	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5]-3:S[5]-2:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(C[5]C[5]S[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[5](C[5a]C[5a]S[5a])(C[5]C[5,6a]O)(S[5]C[5,6a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(C[5]C[5]S[5]){1|O<1>,4|C<3>}	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[5](C[5a]C[5a]S[5a])(C[5]C[5,6a]O)(S[5]C[5,6a]){1|N<2>,4|C<3>}	123.2160	0.301	2	123.2160	0.091	2	123.2160	0.091	2	120.9758	8.181	4	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5]-3:N[5]-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(N[5]C[5]C)(N[5]N[5])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(N[5]C[5]C)(N[5]N[5]){1|S<1>,2|C<3>,2|H<1>}	117.2560	0.000	1	117.2560	0.000	1	118.7355	4.378	2	120.9758	8.181	4	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5]-3:N[5]-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(N[5]C[5]H)(N[5]C[5])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){2|C<4>,3|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(N[5]C[5]H)(N[5]C[5]){2|C<3>,5|H<1>}	120.2150	0.000	1	120.2150	0.000	1	118.7355	4.378	2	120.9758	8.181	4	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[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])(C[5]C[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2)	C[5](C[5a]C[5a]S[5a])(C[5]C[5]H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5]H)2{1|H<1>,4|C<3>}	121.8240	0.000	1	121.8240	0.000	1	120.4255	1.373	10	120.6687	1.041	18	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[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])(C[5]C[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(C[5]C[5]2)(C[5]O[5]O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5]2)(C[5]O[5]O){1|C<2>,1|H<1>,1|O<1>,1|S<2>,2|C<3>}	121.0920	0.000	1	121.0920	0.000	1	120.4255	1.373	10	120.6687	1.041	18	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[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])(C[5]C[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(C[5]C[5]C)(C[5]C[5]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5]C)(C[5]C[5]H){1|H<1>,4|C<3>}	119.9665	0.210	2	119.9665	0.044	2	120.4255	1.373	10	120.6687	1.041	18	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[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])(C[5]C[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(C[5]C[5a]C[5])(C[5]N[5]O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5a]C[5])(C[5]N[5]O){1|O<1>,1|S<2>,2|H<1>,3|C<3>}	120.9200	1.005	4	120.9200	1.010	4	120.4255	1.373	10	120.6687	1.041	18	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[5]-3:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(C[5]C[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(C[5]C[5]C)(C[5]C[5]H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(C[5]C[5]2){3|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5]C)(C[5]C[5]H){1|O<2>,4|C<3>}	118.8630	0.774	2	118.8630	0.598	2	120.4255	1.373	10	120.6687	1.041	18	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5]-3:N[5]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2)	C[5](C[5a]C[5a]S[5a])(N[5]C[5]O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){1|C<3>,1|H<1>,2|C<4>,2|O<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2){1|C<3>,1|S<2>,2|H<1>,2|N<3>}	C[5](C[5a]C[5a]S[5a])(N[5]C[5]O)2{1|H<1>,2|C<3>,4|C<4>}	120.5958	0.323	6	120.5958	0.104	6	120.9728	0.573	8	120.6687	1.041	18	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5]-3:N[5]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(N[5]C[5]H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){2|C<4>,4|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|H<1>,2|N<3>}	C[5](C[5a]C[5a]S[5a])(N[5]C[5]H)2{2|C<3>,5|H<1>}	122.1035	0.279	2	122.1035	0.078	2	120.9728	0.573	8	120.6687	1.041	18	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:4:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[5]-4:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[5]C[5]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[5](C[5a]C[5a]S[5a])(C[5]C[5a]C[5])(C[5]C[5]FF)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[5]C[5]2){2|C<4>,2|F<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[5](C[5a]C[5a]S[5a])(C[5]C[5a]C[5])(C[5]C[5]FF){1|C<4>,1|S<2>,3|C<3>,4|F<1>}	118.4240	0.438	5	118.4240	0.192	5	118.4240	0.192	5	119.2780	1.508	9	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:4:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[5]-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(C[5]C[5]2)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5])	C[5](C[5a]C[5a]S[5a])(C[5]C[5a]C[5])(C[5]C[5]FF)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(C[5]C[5]2){1|H<1>,2|C<3>,2|C<4>,2|F<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5]){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5a]C[5])(C[5]C[5]FF){1|C<4>,1|S<2>,3|C<3>,4|F<1>}	120.4610	0.000	1	119.8645	0.712	2	120.3455	1.030	4	119.2780	1.508	9	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:4:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[5]-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(C[5]C[5]2)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5])	C[5](C[5a]C[5a]S[5a])(C[5]C[5a]C[5])(C[5]C[5]FF)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(C[5]C[5]2){1|H<1>,2|C<3>,2|C<4>,2|F<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5]){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5a]C[5])(C[5]C[5]FF){1|C<4>,4|C<3>,4|F<1>}	119.2680	0.000	1	119.8645	0.712	2	120.3455	1.030	4	119.2780	1.508	9	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:4:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[5]-4:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(C[5]C[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)	C[5](C[5a]C[5a]S[5a])(C[5]C[5a]C[5])(C[5]C[5]FF)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(C[5]C[5]2){1|C<3>,2|F<1>,3|C<4>}	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C){1|C<3>,2|C<4>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5a]C[5])(C[5]C[5]FF){1|C<4>,1|N<2>,3|C<3>,4|F<1>}	119.9740	0.000	1	119.9740	0.000	1	120.3455	1.030	4	119.2780	1.508	9	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:3:4:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[5]-4:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(C[5]C[5]2)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[5])	C[5](C[5a]C[5a]S[5a])(C[5]C[5a]C[5])(C[5]C[5]FF)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(C[5]C[5]2){2|C<3>,2|C<4>,2|F<1>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[5]){1|N<2>,2|C<3>,2|C<4>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5a]C[5])(C[5]C[5]FF){1|C<4>,2|C<3>,2|N<2>,4|F<1>}	121.6790	0.000	1	121.6790	0.000	1	120.3455	1.030	4	119.2780	1.508	9	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:4:3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5]-4:C[5]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[5]C[5]S[5])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[5])	C[5](C[5a]C[5a]S[5a])(S[5]C[5,5a]OO)(C[5]C[5,5a]H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[5]C[5]S[5]){1|H<1>,1|S<2>,2|O<1>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[5]){1|S<2>,1|S<4>,2|C<3>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(S[5]C[5,5a]OO)(C[5]C[5,5a]H){1|H<1>,1|S<2>,3|C<3>}	120.2830	0.000	1	120.2830	0.000	1	120.2830	0.000	1	122.2045	7.384	2	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:4:3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:C[5]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(C[5]N[5]HO)(C[5]C[5]Cl)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2){1|Cl<1>,1|C<3>,1|N<3>,1|O<2>,3|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]N[5]HO)(C[5]C[5]Cl){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	124.1260	0.000	1	124.1260	0.000	1	124.1260	0.000	1	122.2045	7.384	2	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:C[5]-4:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(C[5]C[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S)	C[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)2	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(C[5]C[5]2){1|S<1>,2|C<4>,5|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)2{1|C<3>,1|N<3>,1|O<1>,4|H<1>}	124.5330	0.000	1	124.5330	0.000	1	124.5330	0.000	1	124.5330	0.000	1	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:2:	3:3:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5]-3:S[5]-2:	C[5a](C[5]C[5]S[5])(C[5a]C[5a]Cl)(S[5a]N[5a])	S[5a](C[5a]C[5a]C[5])(N[5a]C[5a])	C[5](C[5a]C[5a]S[5a])(C[5]N[5]Cl)(S[5]S[5])	C[5a](C[5]C[5]S[5])(C[5a]C[5a]Cl)(S[5a]N[5a]){2|Cl<1>,1|N<2>,1|S<2>}	S[5a](C[5a]C[5a]C[5])(N[5a]C[5a]){2|Cl<1>,1|C<3>,1|S<2>}	C[5](C[5a]C[5a]S[5a])(C[5]N[5]Cl)(S[5]S[5]){1|Cl<1>,1|C<3>,1|N<2>}	124.8480	0.174	2	124.8480	0.030	2	124.8480	0.030	2	124.8480	0.030	2	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:2:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-2:S[5]-2:	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)	C[5](C[5a]C[5a]S[5a])(C[5]C[5])(S[5]C[5])	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<2>,1|S<2>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5])(S[5]C[5]){2|C<3>,3|H<1>}	121.4200	0.000	2	121.4200	0.000	2	121.4200	0.000	2	121.6878	2.008	10	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:2:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:Se[5]-2:N[5]-2:	C[5a](C[5]Se[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(Se[5]C[5])(N[5]N[5])	C[5a](C[5]Se[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|Se<2>,1|N<2>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(Se[5]C[5])(N[5]N[5]){1|H<1>,3|C<3>}	119.4630	0.072	2	119.4630	0.005	2	119.4630	0.005	2	121.6878	2.008	10	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[5]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:Se[5]-2:Se[5]-2:	C[5a](C[5a]S[5a]O)(C[5]Se[5]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5])	C[5](C[5a]C[5a]S[5a])(Se[5]C[5])2	C[5a](C[5a]S[5a]O)(C[5]Se[5]2)(S[5a]C[5a]){3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5]){2|Se<2>,1|O<1>,2|S<2>}	C[5](C[5a]C[5a]S[5a])(Se[5]C[5])2{1|C<3>,1|O<1>,1|S<2>,2|H<1>}	122.3525	1.713	2	122.5187	0.776	6	122.5187	0.776	6	121.6878	2.008	10	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[5]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:Se[5]-2:Se[5]-2:	C[5a](C[5a]S[5a]O)(C[5]Se[5]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5])	C[5](C[5a]C[5a]S[5a])(Se[5]C[5])2	C[5a](C[5a]S[5a]O)(C[5]Se[5]2)(S[5a]C[5a]){3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5]){4|Se<2>,1|O<1>}	C[5](C[5a]C[5a]S[5a])(Se[5]C[5])2{1|C<3>,1|O<1>,1|S<2>,2|H<1>}	122.6017	0.535	4	122.5187	0.776	6	122.5187	0.776	6	121.6878	2.008	10	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:2:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5,5]-3:Si[5]-2:	C[5a](C[5,5a]C[5,5a]C[5])(C[5]C[5,5]Si[5])(S[5a]C[5a])	S[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]C[5])	C[5](C[5a]C[5,5a]S[5a])(C[5,5]C[5,5]C[5])(Si[5]C[5])	C[5a](C[5,5a]C[5,5a]C[5])(C[5]C[5,5]Si[5])(S[5a]C[5a]){2|H<1>,3|C<3>,3|C<4>}	S[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]C[5]){1|Si<2>,1|S<2>,2|C<3>,2|C<4>}	C[5](C[5a]C[5,5a]S[5a])(C[5,5]C[5,5]C[5])(Si[5]C[5]){2|C<3>,3|C<4>,3|H<1>}	121.0530	0.000	1	121.0530	0.000	1	121.0530	0.000	1	121.5517	10.945	24	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,5]-3:C[5a]-3:Se[5]-2:	C[5a](C[5]C[5,5]Se[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br)	C[5](C[5,5]C[5,5]C[5])(C[5a]C[5a]S[5a])(Se[5]C[5])	C[5a](C[5]C[5,5]Se[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br){1|Se<2>,1|C<3>,2|H<1>}	C[5](C[5,5]C[5,5]C[5])(C[5a]C[5a]S[5a])(Se[5]C[5]){2|C<4>,3|C<3>,3|H<1>}	121.2120	0.116	4	121.2120	0.014	4	121.8724	2.191	5	121.5517	10.945	24	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,5]-3:C[5a]-3:Se[5]-2:	C[5a](C[5]C[5,5]Se[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5]C[5,5]Se[5])(C[5a]C[5a]S[5a])(Se[5]Se[5])	C[5a](C[5]C[5,5]Se[5])(C[5a]C[5a]H)(S[5a]C[5a]){2|Se<2>,1|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|Se<2>,1|C<3>,2|H<1>}	C[5](C[5,5]C[5,5]Se[5])(C[5a]C[5a]S[5a])(Se[5]Se[5]){1|Se<2>,1|H<1>,3|C<3>}	124.5140	0.000	1	124.5140	0.000	1	121.8724	2.191	5	121.5517	10.945	24	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:O[5]-2:	C[5a](C[5]C[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5]C[4,5,6]C[6a])(C[5a]C[5a]S[5a])(O[5]C[4,5,6])	C[5a](C[5]C[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[4,5,6]C[6a])(C[5a]C[5a]S[5a])(O[5]C[4,5,6]){1|H<1>,1|O<2>,3|C<4>,4|C<3>}	119.2950	0.000	1	119.2950	0.000	1	119.2950	0.000	1	121.5517	10.945	24	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Cl)	C[5](C[5a]C[5a]S[5a])(C[5]Se[5]H)(N[5]N[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Cl<1>,1|Se<2>,1|N<2>,2|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Cl){1|C<3>,1|N<2>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]Se[5]H)(N[5]N[5]){1|H<1>,2|C<3>}	119.1580	0.000	1	119.1580	0.000	1	119.1580	0.000	1	121.5517	10.945	24	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:S[5]-2:	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)	C[5](C[5a]C[5a]S[5a])(C[5]C[5]H)(S[5]C[5])	C[5a](C[5]C[5]S[5])(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[5])(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5]H)(S[5]C[5]){1|H<1>,1|O<1>,3|C<3>}	121.3270	0.000	1	121.3270	0.000	1	120.9927	3.807	10	121.5517	10.945	24	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:S[5]-2:	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)	C[5](C[5a]C[5a]S[5a])(C[5]S[5]H)(S[5]C[5])	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]S[5]H)(S[5]C[5]){1|H<1>,3|C<3>}	121.2150	0.000	1	121.2150	0.000	1	120.9927	3.807	10	121.5517	10.945	24	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:S[5]-2:	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(C[5]C[5]H)(S[5]C[5])	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5]H)(S[5]C[5]){1|Cu<3>,2|C<3>,3|H<1>}	121.1270	0.000	1	121.1270	0.000	1	120.9927	3.807	10	121.5517	10.945	24	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:S[5]-2:	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(C[5]N[5]C)(S[5]C[5])	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]N[5]C)(S[5]C[5]){1|Re<6>,1|H<1>,3|C<3>}	123.2735	0.722	2	122.3617	2.755	3	120.9927	3.807	10	121.5517	10.945	24	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:S[5]-2:	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(C[5]N[5]C)(S[5]C[5])	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]N[5]C)(S[5]C[5]){1|Ru<6>,1|H<1>,3|C<3>}	120.5380	0.000	1	122.3617	2.755	3	120.9927	3.807	10	121.5517	10.945	24	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:S[5]-2:	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(C[5]S[5]H)(S[5]C[5])	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|S<2>,3|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]S[5]H)(S[5]C[5]){1|H<1>,3|C<3>}	121.8655	0.103	2	121.8655	0.011	2	120.9927	3.807	10	121.5517	10.945	24	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:S[5]-2:	C[5a](C[5]C[5]S[5])(C[5a]S[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]O)	C[5](C[5a]C[5a]S[5a])(C[5]S[5]H)(S[5]C[5])	C[5a](C[5]C[5]S[5])(C[5a]S[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|O<1>,1|S<2>}	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]O){1|C<3>,1|H<1>,1|S<2>}	C[5](C[5a]C[5a]S[5a])(C[5]S[5]H)(S[5]C[5]){1|H<1>,1|S<2>,2|C<3>}	117.7210	0.079	2	117.7210	0.006	2	120.9927	3.807	10	121.5517	10.945	24	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:Se[5]-2:	C[5a](C[5]Se[5]C[5])(C[5a]C[5a]S)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])2	C[5](C[5a]C[5a]S[5a])(C[5]C[5]H)(Se[5]C[5])	C[5a](C[5]Se[5]C[5])(C[5a]C[5a]S)(S[5a]C[5a]){1|H<1>,1|S<2>,3|C<3>}	S[5a](C[5a]C[5a]C[5])2{2|Se<2>,2|C<3>,2|S<2>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5]H)(Se[5]C[5]){1|S<2>,2|C<3>,2|H<1>}	117.4495	0.267	2	117.4495	0.071	2	117.4495	0.071	2	121.5517	10.945	24	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5]-3:O[5]-2:	C[5a](C[5]N[5]O[5])(C[5a]C[5a]P)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(N[5]C[5]Pd)(O[5]C[5])	C[5a](C[5]N[5]O[5])(C[5a]C[5a]P)(S[5a]C[5a]){1|Pd<4>,2|C<4>,2|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|O<2>,1|P<4>}	C[5](C[5a]C[5a]S[5a])(N[5]C[5]Pd)(O[5]C[5]){1|H<1>,1|P<4>,2|C<3>,3|C<4>}	120.7770	0.000	1	120.7770	0.000	1	120.7770	0.000	1	121.5517	10.945	24	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5]-3:S[5]-2:	C[5a](C[5]N[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(N[5]C[5,6a]Al)(S[5]C[5,6a])	C[5a](C[5]N[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Al<4>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|N<3>,1|S<2>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(N[5]C[5,6a]Al)(S[5]C[5,6a]){1|H<1>,4|C<3>}	121.8510	0.000	1	121.8510	0.000	1	127.5897	25.155	3	121.5517	10.945	24	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5]-3:S[5]-2:	C[5a](C[5]N[5]S[5])(C[5a]C[5a]Ir)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5])	C[5](C[5a]C[5a]S[5a])(N[5]C[5,6a]Ir)(S[5]C[5,6a])	C[5a](C[5]N[5]S[5])(C[5a]C[5a]Ir)(S[5a]C[5a]){1|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[5](C[5a]C[5a]S[5a])(N[5]C[5,6a]Ir)(S[5]C[5,6a]){4|C<3>}	130.4590	0.955	2	130.4590	0.911	2	127.5897	25.155	3	121.5517	10.945	24	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:N[5]-3:	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[5])	C[5](C[5,5a]C[5,5a]C[5a])(C[5a]C[5a]S[5a])(N[5]C[5]C)	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|C<4>,1|S<2>,4|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[5]){1|N<3>,1|S<2>,2|C<3>,2|H<1>}	C[5](C[5,5a]C[5,5a]C[5a])(C[5a]C[5a]S[5a])(N[5]C[5]C){1|H<1>,1|N<3>,2|O<1>,3|C<3>}	126.2070	0.000	1	126.2070	0.000	1	126.2070	0.000	1	123.3187	7.894	32	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,5]-3:C[5a]-3:C[5]-3:	C[5a](C[5]C[5,5]C[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5]C[5,5]C[5,6])(C[5a]C[5a]S[5a])(C[5]C[5]O)	C[5a](C[5]C[5,5]C[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|O<1>,2|H<1>,3|C<4>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5](C[5,5]C[5,5]C[5,6])(C[5a]C[5a]S[5a])(C[5]C[5]O){2|C<3>,3|C<4>,5|H<1>}	121.5295	0.244	4	121.5295	0.059	4	121.5295	0.059	4	123.3187	7.894	32	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,5a]-3:C[5,6a]-3:C[5a]-3:	C[5a](C[5]C[5,5a]C[5,6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5]C[5,5a]C[5,6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,5|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]S[5a]){2|H<1>,7|C<3>}	123.7150	0.000	1	123.7150	0.000	1	123.7150	0.000	1	123.3187	7.894	32	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br)	C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]S[5a])(C[5]N[5]O)	C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|O<1>,2|N<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br){2|C<3>,2|H<1>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]S[5a])(C[5]N[5]O){1|H<1>,6|C<3>}	115.2130	0.000	1	115.2130	0.000	1	115.2130	0.000	1	123.3187	7.894	32	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:N[5]-3:	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)	C[5](C[5,5a]C[5,5a]C[5a])(C[5a]C[5a]S[5a])(N[5]C[5]C)	C[5a](C[5]C[5,5a]N[5])(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[5])(C[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C[5](C[5,5a]C[5,5a]C[5a])(C[5a]C[5a]S[5a])(N[5]C[5]C){1|H<1>,1|N<3>,2|O<1>,3|C<3>}	126.5000	0.000	1	126.5000	0.000	1	126.0159	0.262	9	123.3187	7.894	32	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:N[5]-3:	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5a]C[5a]S[5a])(N[5]C[5]C)	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|F<1>,1|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|F<1>,1|H<1>,1|N<3>}	C[5](C[5,5a]C[5,5a]C[5a])(C[5a]C[5a]S[5a])(N[5]C[5]C){1|H<1>,1|N<3>,2|O<1>,3|C<3>}	125.7910	0.000	1	125.9554	0.262	8	126.0159	0.262	9	123.3187	7.894	32	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:N[5]-3:	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5a]C[5a]S[5a])(N[5]C[5]C)	C[5a](C[5]C[5,5a]N[5])(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[5])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5](C[5,5a]C[5,5a]C[5a])(C[5a]C[5a]S[5a])(N[5]C[5]C){1|H<1>,1|N<3>,2|O<1>,3|C<3>}	125.9789	0.548	7	125.9554	0.262	8	126.0159	0.262	9	123.3187	7.894	32	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6]-3:C[5a]-3:P[5]-3:	C[5a](C[5]C[5,6]P[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5,6]C[5,6]C[6])(C[5a]C[5a]S[5a])(P[5]C[5]P[5])	C[5a](C[5]C[5,6]P[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|P<3>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|P<3>,2|H<1>}	C[5](C[5,6]C[5,6]C[6])(C[5a]C[5a]S[5a])(P[5]C[5]P[5]){2|C<4>,3|H<1>,5|C<3>}	123.0600	2.087	8	123.0600	4.355	8	123.0600	4.355	8	123.3187	7.894	32	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6a]-3:C[5,6a]-3:C[5a]-3:	C[5a](C[5]C[5,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5,6a]C[5,6a]C[6a])2(C[5a]C[5a]S[5a])	C[5a](C[5]C[5,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])2(C[5a]C[5a]S[5a]){2|H<1>,7|C<3>}	121.4570	0.000	1	121.4570	0.000	1	121.4570	0.000	1	123.3187	7.894	32	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6a]-3:C[5]-3:C[5a]-3:	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]C[5a])(C[5a]C[5a]S[5a])	C[5a](C[5]C[5,6a]C[5])(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[5])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]C[5a])(C[5a]C[5a]S[5a]){1|S<2>,2|H<1>,7|C<3>}	122.1350	0.000	1	122.1350	0.000	1	122.1350	0.000	1	123.3187	7.894	32	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[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](C[5]C[5,6a]C[5])(C[5a]C[5a]C)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]S[5a])(C[5]C[5a]S[5])	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]C)(S[5a]C[5a]){1|S<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]S[5a])(C[5]C[5a]S[5]){1|C<4>,1|H<1>,1|S<2>,2|O<1>,5|C<3>}	118.5120	0.000	1	118.5120	0.000	1	120.6397	7.871	3	123.3187	7.894	32	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[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](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]S[5a])(C[5]C[5]H)	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]S[5a])(C[5]C[5]H){2|H<1>,6|C<3>}	119.5880	0.000	1	119.5880	0.000	1	120.6397	7.871	3	123.3187	7.894	32	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[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](C[5]C[5,6a]C[5])(C[5a]N[5a]O)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5]C[5,6a]O)	C[5a](C[5]C[5,6a]C[5])(C[5a]N[5a]O)(S[5a]C[5a]){1|C<4>,1|O<1>,1|S<1>,3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5]C[5,6a]O){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	123.8190	0.000	1	123.8190	0.000	1	120.6397	7.871	3	123.3187	7.894	32	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:N[5]-3:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(C[5]C[5]H)(N[5]N[5]C)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5]H)(N[5]N[5]C){1|Re<6>,1|H<1>,3|C<3>}	125.2200	0.000	1	125.2200	0.000	1	125.2200	0.000	1	123.3187	7.894	32	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[5]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5,6]-3:P[5]-3:	C[5a](C[5a,6]C[5a,6]O[6])(C[5]C[5,6]P[5])(S[5a]C[5a])	S[5a](C[5a]C[5a,6]C[5])(C[5a]C[5a,6]H)	C[5](C[5a]C[5a,6]S[5a])(C[5,6]C[5,6]C[6])(P[5]C[6a]C[5])	C[5a](C[5a,6]C[5a,6]O[6])(C[5]C[5,6]P[5])(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	S[5a](C[5a]C[5a,6]C[5])(C[5a]C[5a,6]H){1|C<3>,1|P<3>,2|O<2>}	C[5](C[5a]C[5a,6]S[5a])(C[5,6]C[5,6]C[6])(P[5]C[6a]C[5]){1|O<2>,2|C<4>,2|H<1>,5|C<3>}	122.7960	3.555	2	122.7960	12.640	2	122.7960	12.640	2	123.3187	7.894	32	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:4:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6]-3:C[5a]-3:P[5]-4:	C[5a](C[5]C[5,6]P[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5,6]C[5,6]C[6])(C[5a]C[5a]S[5a])(P[5]C[5]C[6]Pd)	C[5a](C[5]C[5,6]P[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Pd<4>,2|C<3>,2|C<4>,2|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|P<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6])(C[5a]C[5a]S[5a])(P[5]C[5]C[6]Pd){3|C<3>,4|C<4>,4|H<1>}	124.5200	0.000	1	124.5200	0.000	1	124.5200	0.000	1	120.9427	9.613	3	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:4:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5]-4:	C[5a](C[5]C[5]S[5])(C[5a]C[5a]C)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5]C[5,6a]C[5])(C[5a]C[5a]S[5a])(S[5]C[5,6a]OO)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]C)(S[5a]C[5a]){2|H<1>,2|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]C[5,6a]C[5])(C[5a]C[5a]S[5a])(S[5]C[5,6a]OO){1|C<4>,1|S<4>,5|C<3>}	119.2780	0.000	1	119.2780	0.000	1	119.1540	0.031	2	120.9427	9.613	3	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:3:4:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5]-4:	C[5a](C[5]C[5]S[5])(C[5a]C[5a]C)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5]C[5,6a]C[5a])(C[5a]C[5a]S[5a])(S[5]C[5,6a]OO)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]C)(S[5a]C[5a]){2|H<1>,2|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]C[5,6a]C[5a])(C[5a]C[5a]S[5a])(S[5]C[5,6a]OO){1|C<4>,1|S<2>,5|C<3>}	119.0300	0.000	1	119.0300	0.000	1	119.1540	0.031	2	120.9427	9.613	3	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:4:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)(N[5]O[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(S[5a]C[5a]){1|C<4>,1|O<2>,4|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<4>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)(N[5]O[5]){2|C<3>,3|C<4>}	118.5850	0.000	1	118.5850	0.000	1	121.0726	5.232	5	120.6908	5.060	6	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:4:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(C[5]C[5,5]CH)(N[5]N[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<4>,3|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<2>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5,5]CH)(N[5]N[5]){1|H<1>,5|C<3>}	118.9250	0.000	1	118.9250	0.000	1	121.0726	5.232	5	120.6908	5.060	6	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:4:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)(N[5]N[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<3>,4|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<2>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)(N[5]N[5]){2|H<1>,4|C<3>}	122.1960	1.377	2	122.1960	1.897	2	121.0726	5.232	5	120.6908	5.060	6	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:4:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)(N[5]O[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|O<2>,4|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<2>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)(N[5]O[5]){1|C<4>,2|C<3>,2|H<1>}	123.4610	0.000	1	123.4610	0.000	1	121.0726	5.232	5	120.6908	5.060	6	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:4:2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:P[5]-4:N[5]-2:	C[5a](C[5]N[5]P[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]S[5a])(P[5]N[5]CW)(N[5]C[5])	C[5a](C[5]N[5]P[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,1|W<6>,2|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|N<2>,1|P<4>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(P[5]N[5]CW)(N[5]C[5]){1|H<1>,1|N<3>,2|C<3>}	118.7820	0.000	1	118.7820	0.000	1	118.7820	0.000	1	120.6908	5.060	6	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:4:3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6]-3:P[5]-4:C[5a]-3:	C[5a](C[5]C[5,6]P[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5,6]C[5,6]C[6])(P[5]C[6a]C[5]Os)(C[5a]C[5a]S[5a])	C[5a](C[5]C[5,6]P[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Os<4>,1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|P<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6])(P[5]C[6a]C[5]Os)(C[5a]C[5a]S[5a]){2|C<4>,3|H<1>,5|C<3>}	123.1355	1.322	4	123.1355	1.747	4	123.1355	1.747	4	123.6392	1.770	6	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	3:4:3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5]-4:C[5]-3:	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)	C[5](C[5a]C[5a]S[5a])(S[5]C[5]OO)(C[5]C[5]C)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,1|S<4>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(S[5]C[5]OO)(C[5]C[5]C){1|C<4>,1|H<1>,3|C<3>}	124.6465	0.750	2	124.6465	0.563	2	124.6465	0.563	2	123.6392	1.770	6	121.8507	4.695	275	125.1916	43.470	358
727	181	818	0:SP2_SP2_SP2	C[5a]	S[5a]	C[5]	3:3:2:	3:3:	4:3:3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6]-4:C[5]-3:C[5a]-3:	C[5a](C[5]C[5,6]C[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]C[5a])(C[5a]C[5a]S[5a])	C[5a](C[5]C[5,6]C[5])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,5|C<3>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]C[5a])(C[5a]C[5a]S[5a]){1|S<2>,2|H<1>,8|C<3>}	122.6630	0.000	1	122.6630	0.000	1	122.6630	0.000	1	122.6630	0.000	1	121.8507	4.695	275	125.1916	43.470	358
727	181	830	0:SP2_SP-NON_SP2	C[5a]	S[5a]	F	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:F-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(F)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]F)	F(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(F){1|C<3>,1|C<4>}	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]F){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	F(C[5a]C[5a]S[5a])	117.8390	0.243	2	117.9733	0.068	4	117.9733	0.068	4	117.9733	0.068	4	117.9733	0.068	4	117.9733	0.068	4
727	181	830	0:SP2_SP-NON_SP2	C[5a]	S[5a]	F	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:F-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(F)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]F)	F(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(F){2|C<3>}	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]F){1|H<1>,1|S<2>,2|C<3>}	F(C[5a]C[5a]S[5a])	118.1075	0.268	2	117.9733	0.068	4	117.9733	0.068	4	117.9733	0.068	4	117.9733	0.068	4	117.9733	0.068	4
727	181	846	0:SP2_SP2_SP2	C[5a]	S[5a]	C[4]	3:2:3:	3:2:	3:2:2:	N[5a]-3:S[5a]-2:C[4]-3:	C[5a]-3:N[5a]-2:	C[5a]-3:S[4]-2:S[4]-2:	C[5a](N[5a]C[5a]C[5])(S[5a]N[5a])(C[4]S[4]2)	S[5a](C[5a]N[5a]C[4])(N[5a]C[5a])	C[4](C[5a]N[5a]S[5a])(S[4]S[4])2	C[5a](N[5a]C[5a]C[5])(S[5a]N[5a])(C[4]S[4]2){1|N<2>,1|S<2>,2|C<3>}	S[5a](C[5a]N[5a]C[4])(N[5a]C[5a]){2|C<3>,2|S<2>}	C[4](C[5a]N[5a]S[5a])(S[4]S[4])2{1|N<2>,2|C<3>}	123.2630	0.000	1	123.2630	0.000	1	123.2630	0.000	1	123.2630	0.000	1	123.2630	0.000	1	123.2630	0.000	1
727	181	849	0:SP2_SP2_SP3	C[5a,6]	S[5a]	P[6]	3:4:2:	3:3:	3:4:3:1:	C[5a,6]-3:P[6]-4:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[6a]-3:O-1:	C[5a,6](C[5a,6]C[5a,6]C[5a])(P[6]C[6a]C[6]O)(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]P[6])(C[5a]C[5a]H)	P[6](C[5a,6]C[5a,6]S[5a])(C[6]C[5a,6]C[6a]O)(C[6a]C[6a]2)(O)	C[5a,6](C[5a,6]C[5a,6]C[5a])(P[6]C[6a]C[6]O)(S[5a]C[5a]){1|O<2>,2|H<1>,5|C<3>}	S[5a](C[5a,6]C[5a,6]P[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	P[6](C[5a,6]C[5a,6]S[5a])(C[6]C[5a,6]C[6a]O)(C[6a]C[6a]2)(O){1|S<2>,2|H<1>,7|C<3>}	125.9760	0.000	1	125.9760	0.000	1	125.9760	0.000	1	124.8605	2.489	2	124.8605	2.489	2	124.8605	2.489	2
727	181	849	0:SP2_SP2_SP3	C[5a,6]	S[5a]	P[6]	3:4:2:	3:3:	3:4:3:1:	C[5a,6]-3:P[6]-4:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[6a]-3:S-1:	C[5a,6](C[5a,6]C[5a,6]C[5a])(P[6]C[6a]C[6]S)(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]P[6])(C[5a]C[5a]H)	P[6](C[5a,6]C[5a,6]S[5a])(C[6]C[5a,6]C[6a]H)(C[6a]C[6a]2)(S)	C[5a,6](C[5a,6]C[5a,6]C[5a])(P[6]C[6a]C[6]S)(S[5a]C[5a]){3|H<1>,5|C<3>}	S[5a](C[5a,6]C[5a,6]P[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|S<1>,2|C<3>}	P[6](C[5a,6]C[5a,6]S[5a])(C[6]C[5a,6]C[6a]H)(C[6a]C[6a]2)(S){1|S<2>,2|H<1>,7|C<3>}	123.7450	0.000	1	123.7450	0.000	1	123.7450	0.000	1	124.8605	2.489	2	124.8605	2.489	2	124.8605	2.489	2
727	181	856	0:SP2_SP2_SP2	C[5a,6]	S[5a]	N[6]	3:2:3:	3:3:	3:3:1:	C[5a,6]-3:S[5a]-2:N[6]-3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6]H)	S[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]C)	N[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]C)(H)	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6]H){1|C<4>,2|H<1>,3|C<3>}	S[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	N[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]C)(H){1|C<4>,3|C<3>}	124.2100	0.000	1	124.2100	0.000	1	124.2100	0.000	1	124.2100	0.000	1	123.2657	12.520	3	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a,6]	S[5a]	N[6]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:N[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]S[6])(N[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]N[6])	N[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]S[6])(N[6]C[5a,6]C[6a])(S[5a]C[5a,6a]){6|C<3>}	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>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]2){2|H<1>,2|S<2>,6|C<3>}	119.3510	0.000	1	119.3510	0.000	1	119.3510	0.000	1	119.3510	0.000	1	123.2657	12.520	3	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a,6]	S[5a]	N[6]	3:3:2:	3:3:	3:4:3:	C[5a,6]-3:N[6]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:B[6]-4:C[6a]-3:	C[5a,6](C[5a,6]C[6,6]N[5a])(N[6]C[6a]B[6])(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[6a]N[5a])	N[6](C[5a,6]C[5a,6]S[5a])(B[6]N[6,6]FF)(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[6,6]N[5a])(N[6]C[6a]B[6])(S[5a]C[5a]){1|N<3>,2|F<1>,4|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[6](C[5a,6]C[5a,6]S[5a])(B[6]N[6,6]FF)(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	126.2360	0.000	1	126.2360	0.000	1	126.2360	0.000	1	126.2360	0.000	1	123.2657	12.520	3	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a]	S[5a]	N[6]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-3:N[6]-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[6](C[5a]N[5a]S[5a])(C[6]C[6,6a]O)(N[6]C[6,6]H)	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[6](C[5a]N[5a]S[5a])(C[6]C[6,6a]O)(N[6]C[6,6]H){6|C<3>}	121.8975	0.961	2	121.8975	0.923	2	121.8975	0.923	2	121.6993	0.580	3	120.5642	1.832	23	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a]	S[5a]	N[6]	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:C[6]-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[6](C[5a]N[5a]S[5a])(C[6]C[6,6a]O)2	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[6](C[5a]N[5a]S[5a])(C[6]C[6,6a]O)2{5|C<3>}	121.3030	0.000	1	121.3030	0.000	1	121.3030	0.000	1	121.6993	0.580	3	120.5642	1.832	23	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a]	S[5a]	N[6]	2:2:3:	3:3:	3:4:3:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-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[6](C[5a]N[5a]S[5a])(C[6]C[6a]N[6]H)(C[6]C[6,6a]O)	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[6](C[5a]N[5a]S[5a])(C[6]C[6a]N[6]H)(C[6]C[6,6a]O){1|H<1>,6|C<3>}	122.9740	0.000	1	122.9740	0.000	1	122.9740	0.000	1	122.9740	0.000	1	120.5642	1.832	23	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a]	S[5a]	N[6]	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2{1|C<4>,2|C<3>,4|H<1>}	119.0885	0.004	2	119.4729	0.271	7	119.4729	0.271	7	120.1795	1.151	11	120.5642	1.832	23	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a]	S[5a]	N[6]	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2{1|N<3>,2|C<3>,4|H<1>}	119.7550	0.327	3	119.4729	0.271	7	119.4729	0.271	7	120.1795	1.151	11	120.5642	1.832	23	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a]	S[5a]	N[6]	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2{1|O<2>,2|C<3>,4|H<1>}	118.7730	0.000	1	119.4729	0.271	7	119.4729	0.271	7	120.1795	1.151	11	120.5642	1.832	23	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a]	S[5a]	N[6]	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2{1|S<2>,2|C<3>,4|H<1>}	120.0950	0.000	1	119.4729	0.271	7	119.4729	0.271	7	120.1795	1.151	11	120.5642	1.832	23	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a]	S[5a]	N[6]	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2{1|C<4>,2|C<3>,4|H<1>}	121.3370	0.000	1	121.1810	0.049	2	121.4160	0.090	4	120.1795	1.151	11	120.5642	1.832	23	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a]	S[5a]	N[6]	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2{1|O<2>,2|C<3>,4|H<1>}	121.0250	0.000	1	121.1810	0.049	2	121.4160	0.090	4	120.1795	1.151	11	120.5642	1.832	23	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a]	S[5a]	N[6]	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2{1|C<4>,2|C<3>,4|H<1>}	121.6350	0.000	1	121.6350	0.000	1	121.4160	0.090	4	120.1795	1.151	11	120.5642	1.832	23	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a]	S[5a]	N[6]	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2{1|C<3>,1|C<4>,1|N<2>,4|H<1>}	121.6670	0.000	1	121.6670	0.000	1	121.4160	0.090	4	120.1795	1.151	11	120.5642	1.832	23	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a]	S[5a]	N[6]	3:2:3:	3:2:	3:4:4:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(N[6]C[6]2)	S[5a](C[5a]C[5a]N[6])(N[5a]N[5a])	N[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	S[5a](C[5a]C[5a]N[6])(N[5a]N[5a]){1|C<2>,2|C<4>}	N[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2{1|C<2>,1|O<2>,2|N<2>,4|H<1>}	122.7340	0.000	1	121.8335	1.622	2	121.8335	1.622	2	121.8335	1.622	2	120.5642	1.832	23	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a]	S[5a]	N[6]	3:2:3:	3:2:	3:4:4:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(N[6]C[6]2)	S[5a](C[5a]C[5a]N[6])(N[5a]N[5a])	N[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	S[5a](C[5a]C[5a]N[6])(N[5a]N[5a]){1|C<3>,2|C<4>}	N[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2{1|C<3>,1|C<4>,2|N<2>,4|H<1>}	120.9330	0.000	1	121.8335	1.622	2	121.8335	1.622	2	121.8335	1.622	2	120.5642	1.832	23	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a]	S[5a]	N[6]	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(N[6]C[6]2)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]N[6])	N[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(N[6]C[6]2){1|C<3>,1|S<2>,2|C<4>,4|H<1>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]N[6]){1|H<1>,1|S<2>,2|C<3>,2|C<4>}	N[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2{1|O<2>,2|C<3>,5|H<1>}	118.8860	0.000	1	118.8860	0.000	1	118.8860	0.000	1	120.4630	1.513	4	120.5642	1.832	23	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a]	S[5a]	N[6]	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(N[6]C[6]2)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[6])	N[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(N[6]C[6]2){1|C<3>,2|C<4>,5|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[6]){1|H<1>,2|C<4>,3|C<3>}	N[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2{1|C<4>,3|C<3>,4|H<1>}	120.4970	0.000	1	120.4970	0.000	1	120.9887	0.611	3	120.4630	1.513	4	120.5642	1.832	23	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a]	S[5a]	N[6]	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(N[6]C[6]2)	S[5a](C[5a]C[5a]N[6])2	N[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(N[6]C[6]2){1|N<3>,1|S<2>,2|C<4>,4|H<1>}	S[5a](C[5a]C[5a]N[6])2{2|S<2>,4|C<4>}	N[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2{1|C<4>,1|S<2>,2|C<3>,4|H<1>}	121.2345	0.927	2	121.2345	0.859	2	120.9887	0.611	3	120.4630	1.513	4	120.5642	1.832	23	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP2	C[5a]	S[5a]	N[6]	3:3:2:	3:3:	3:3:3:	N[6]-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](N[6]C[6,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]N[6])2	N[6](C[6,6a]C[6,6a]C[6a])2(C[5a]C[5a]S[5a])	C[5a](N[6]C[6,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	S[5a](C[5a]C[5a]N[6])2{2|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])2(C[5a]C[5a]S[5a]){1|S<2>,3|H<1>,6|C<3>}	118.7055	0.029	2	118.7055	0.001	2	118.7055	0.001	2	118.7055	0.001	2	120.5642	1.832	23	120.8759	3.388	26
727	181	856	0:SP2_SP2_SP3	C[5a]	S[5a]	N[6]	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2{1|C<4>,2|C<3>,4|H<1>}	119.6090	0.000	1	119.3157	0.207	3	119.3157	0.207	3	119.8634	0.819	5	120.1323	1.320	9	120.1323	1.320	9
727	181	856	0:SP2_SP2_SP3	C[5a]	S[5a]	N[6]	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2{1|N<3>,2|C<3>,4|H<1>}	119.5460	0.000	1	119.3157	0.207	3	119.3157	0.207	3	119.8634	0.819	5	120.1323	1.320	9	120.1323	1.320	9
727	181	856	0:SP2_SP2_SP3	C[5a]	S[5a]	N[6]	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2{1|O<2>,2|C<3>,4|H<1>}	118.7920	0.000	1	119.3157	0.207	3	119.3157	0.207	3	119.8634	0.819	5	120.1323	1.320	9	120.1323	1.320	9
727	181	856	0:SP2_SP2_SP3	C[5a]	S[5a]	N[6]	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2{1|C<4>,2|C<3>,4|H<1>}	120.1310	0.000	1	120.6850	0.614	2	120.6850	0.614	2	119.8634	0.819	5	120.1323	1.320	9	120.1323	1.320	9
727	181	856	0:SP2_SP2_SP3	C[5a]	S[5a]	N[6]	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2	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[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2{1|O<2>,2|C<3>,4|H<1>}	121.2390	0.000	1	120.6850	0.614	2	120.6850	0.614	2	119.8634	0.819	5	120.1323	1.320	9	120.1323	1.320	9
727	181	856	0:SP2_SP2_SP3	C[5a]	S[5a]	N[6]	3:2:3:	3:2:	3:4:4:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(N[6]C[6]2)	S[5a](C[5a]C[5a]N[6])(N[5a]N[5a])	N[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	S[5a](C[5a]C[5a]N[6])(N[5a]N[5a]){1|C<3>,2|C<4>}	N[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2{1|C<3>,1|O<2>,2|N<2>,4|H<1>}	122.3880	0.000	1	122.3880	0.000	1	122.3880	0.000	1	122.3880	0.000	1	120.1323	1.320	9	120.1323	1.320	9
727	181	856	0:SP2_SP2_SP3	C[5a]	S[5a]	N[6]	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(N[6]C[6]2)	S[5a](C[5a]C[5a]N[6])(C[5a]C[5a]C)	N[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(N[6]C[6]2){1|C<2>,1|N<3>,2|C<4>,4|H<1>}	S[5a](C[5a]C[5a]N[6])(C[5a]C[5a]C){1|C<2>,1|N<3>,2|C<4>}	N[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2{1|C<2>,1|C<4>,2|C<3>,4|H<1>}	118.9040	0.000	1	118.9040	0.000	1	119.8287	0.777	3	119.8287	0.777	3	120.1323	1.320	9	120.1323	1.320	9
727	181	856	0:SP2_SP2_SP3	C[5a]	S[5a]	N[6]	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(N[6]C[6]2)	S[5a](C[5a]C[5a]N[6])(C[5a]C[5a]H)	N[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(N[6]C[6]2){1|C<3>,2|C<4>,5|H<1>}	S[5a](C[5a]C[5a]N[6])(C[5a]C[5a]H){2|C<3>,2|C<4>}	N[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2{1|C<4>,3|C<3>,4|H<1>}	120.6590	0.000	1	120.6590	0.000	1	119.8287	0.777	3	119.8287	0.777	3	120.1323	1.320	9	120.1323	1.320	9
727	181	856	0:SP2_SP2_SP3	C[5a]	S[5a]	N[6]	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(N[6]C[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N[6])	N[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(N[6]C[6]2){1|C<3>,2|C<4>,5|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N[6]){1|C<3>,2|H<1>,3|C<4>}	N[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2{1|C<4>,2|C<3>,5|H<1>}	119.9230	0.000	1	119.9230	0.000	1	119.8287	0.777	3	119.8287	0.777	3	120.1323	1.320	9	120.1323	1.320	9
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:2:	3:	N[5a]-2:S[5a]-2:O-1:	C[5a]-3:S[5a]-2:	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])	O(C[5a]N[5a]S[5a])	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>}	O(C[5a]N[5a]S[5a])	119.2540	0.000	1	119.2540	0.000	1	119.2540	0.000	1	128.3438	25.972	5	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:2:	3:	O[5a]-2:S[5a]-2:O-1:	C[5a]-3:N[5a]-2:	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(C[5a]O[5a]S[5a])	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(C[5a]O[5a]S[5a])	130.6163	0.450	4	130.6163	0.203	4	130.6163	0.203	4	128.3438	25.972	5	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	O[5a]-2:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-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(C[5a]O[5a]S[5a])	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(C[5a]O[5a]S[5a])	126.8723	0.154	3	126.8723	0.024	3	126.8723	0.024	3	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5,5a])2(O){1|C<4>,1|S<2>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]O){1|C<4>,1|S<2>,2|H<1>}	O(C[5a]S[5a]2)	123.9270	0.000	1	123.9270	0.000	1	123.0141	1.241	32	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5,5a])2(O){1|N<3>,1|S<2>}	S[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]O){1|C<3>,1|C<4>,1|S<2>}	O(C[5a]S[5a]2)	122.2270	0.253	3	122.3502	0.055	6	123.0141	1.241	32	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5,5a])2(O){1|N<3>,1|S<2>}	S[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]O){1|S<2>,2|C<3>}	O(C[5a]S[5a]2)	122.4733	0.167	3	122.3502	0.055	6	123.0141	1.241	32	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5,5a])2(O){1|C<4>,1|S<2>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){2|C<4>}	O(C[5a]S[5a]2)	123.0740	0.000	1	123.0989	1.150	23	123.0141	1.241	32	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5,5a])2(O){1|N<3>,1|S<2>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){1|C<3>,1|N<3>}	O(C[5a]S[5a]2)	123.2230	0.330	6	123.0989	1.150	23	123.0141	1.241	32	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5,5a])2(O){2|S<2>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){1|C<3>,1|S<2>}	O(C[5a]S[5a]2)	122.9954	1.475	12	123.0989	1.150	23	123.0141	1.241	32	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5,5a])2(O){2|S<2>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){1|C<4>,1|S<2>}	O(C[5a]S[5a]2)	123.2295	0.424	4	123.0989	1.150	23	123.0141	1.241	32	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]Se[5])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5,5a])2(O){2|Se<2>}	S[5a](C[5,5a]C[5,5a]Se[5])(C[5a]S[5a]O){1|Se<2>,1|C<3>}	O(C[5a]S[5a]2)	123.5745	2.937	2	123.5745	8.624	2	123.0141	1.241	32	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a,5a])2(O){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]O){1|C<3>,1|C<4>,1|S<2>}	O(C[5a]S[5a]2)	123.3540	0.000	1	122.9485	0.752	4	122.7458	0.569	14	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a,5a])2(O){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]O){1|C<3>,1|H<1>,1|S<2>}	O(C[5a]S[5a]2)	123.9610	0.000	1	122.9485	0.752	4	122.7458	0.569	14	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a,5a])2(O){2|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]O){1|O<2>,2|C<3>}	O(C[5a]S[5a]2)	122.2395	0.248	2	122.9485	0.752	4	122.7458	0.569	14	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a,5a])2(O){1|N<2>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]O){1|C<3>,1|S<2>}	O(C[5a]S[5a]2)	123.1785	0.334	2	122.9207	0.255	3	122.7458	0.569	14	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a,5a])2(O){1|N<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]O){1|C<3>,1|C<4>,1|S<2>}	O(C[5a]S[5a]2)	122.4050	0.000	1	122.9207	0.255	3	122.7458	0.569	14	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a,5a])2(O){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O){2|C<3>}	O(C[5a]S[5a]2)	122.6035	0.629	2	122.5550	0.686	7	122.7458	0.569	14	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a,5a])2(O){1|N<2>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O){1|C<3>,1|N<2>}	O(C[5a]S[5a]2)	121.6795	1.119	2	122.5550	0.686	7	122.7458	0.569	14	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a,5a])2(O){1|N<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O){1|C<3>,1|N<3>}	O(C[5a]S[5a]2)	123.0980	0.000	1	122.5550	0.686	7	122.7458	0.569	14	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a,5a])2(O){2|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O){1|C<3>,1|S<2>}	O(C[5a]S[5a]2)	123.1105	0.135	2	122.5550	0.686	7	122.7458	0.569	14	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a,6])2(O)	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a,6])2(O){2|S<2>}	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]O){1|C<3>,1|S<2>}	O(C[5a]S[5a]2)	123.7340	0.078	2	123.7340	0.006	2	123.7340	0.006	2	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a,6a])2(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a,6a])2(O){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O){1|C<2>,2|C<3>}	O(C[5a]S[5a]2)	122.8220	0.000	1	123.3197	0.209	14	123.3197	0.209	14	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a,6a])2(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a,6a])2(O){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O){1|H<1>,2|C<3>}	O(C[5a]S[5a]2)	123.3580	0.452	13	123.3197	0.209	14	123.3197	0.209	14	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]2)(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a])2(O){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]S[5a]O){1|C<3>,1|H<1>,1|S<2>}	O(C[5a]S[5a]2)	128.5900	0.000	1	128.5900	0.000	1	123.8566	1.020	90	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a])2(O){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O){1|H<1>}	O(C[5a]S[5a]2)	123.8830	0.545	3	123.6185	0.577	24	123.8566	1.020	90	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a])2(O){1|C<4>,1|S<2>}	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O){1|S<2>}	O(C[5a]S[5a]2)	123.3340	0.124	2	123.6185	0.577	24	123.8566	1.020	90	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a])2(O){1|Se<2>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O){1|Se<2>}	O(C[5a]S[5a]2)	123.3090	0.139	2	123.6185	0.577	24	123.8566	1.020	90	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a])2(O){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O){1|C<3>}	O(C[5a]S[5a]2)	124.0090	0.949	3	123.6185	0.577	24	123.8566	1.020	90	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a])2(O){2|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O){1|C<4>}	O(C[5a]S[5a]2)	123.5629	0.867	14	123.6185	0.577	24	123.8566	1.020	90	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a])2(O){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]O){1|C<3>,1|H<1>,1|S<2>}	O(C[5a]S[5a]2)	124.6305	0.281	2	124.6305	0.079	2	123.8566	1.020	90	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a])2(O){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O){1|C<3>,1|H<1>,1|N<2>}	O(C[5a]S[5a]2)	123.5195	0.047	2	123.7103	0.336	6	123.8566	1.020	90	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a])2(O){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O){1|H<1>,2|C<3>}	O(C[5a]S[5a]2)	123.5700	0.000	1	123.7103	0.336	6	123.8566	1.020	90	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a])2(O){2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O){3|C<3>}	O(C[5a]S[5a]2)	123.8843	0.865	3	123.7103	0.336	6	123.8566	1.020	90	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a])2(O){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O){1|C<3>}	O(C[5a]S[5a]2)	123.3178	1.697	9	123.3178	2.878	9	123.8566	1.020	90	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a])2(O){1|C<4>,1|S<2>}	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O){1|C<4>}	O(C[5a]S[5a]2)	124.8365	0.313	2	123.9331	0.519	46	123.8566	1.020	90	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a])2(O){2|S<2>}	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O){1|S<2>}	O(C[5a]S[5a]2)	123.8920	0.708	44	123.9331	0.519	46	123.8566	1.020	90	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:1:	3:3:	3:	S[5a]-2:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]Se)(C[5a]S[5a]O)	O(C[5a]S[5a]2)	C[5a](S[5a]C[5a])2(O){1|Se<2>,1|C<4>}	S[5a](C[5a]C[5a]Se)(C[5a]S[5a]O){1|C<4>}	O(C[5a]S[5a]2)	124.6790	0.088	2	124.6790	0.008	2	123.8566	1.020	90	123.5906	1.297	155	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:2:	3:	C[5a,5a]-3:S[5a]-2:O-1:	C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]S[5a])(O)	S[5a](C[5a]C[5a,5a]O)(S[5a]C[5a,5a])	O(C[5a]C[5a,5a]S[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]S[5a])(O){1|C<4>,2|C<3>}	S[5a](C[5a]C[5a,5a]O)(S[5a]C[5a,5a]){1|C<3>,1|N<3>}	O(C[5a]C[5a,5a]S[5a])	120.5770	0.014	2	120.5770	0.000	2	120.5770	0.000	2	121.3681	0.972	8	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:2:	3:	C[5a]-3:S[5a]-2:O-1:	C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(O)	S[5a](C[5a]C[5a]O)(S[5a]C[5a])	O(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(O){1|Cl<1>}	S[5a](C[5a]C[5a]O)(S[5a]C[5a]){2|Cl<1>}	O(C[5a]C[5a]S[5a])	120.7020	0.000	1	120.4570	0.120	2	121.6318	1.027	6	121.3681	0.972	8	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:2:	3:	C[5a]-3:S[5a]-2:O-1:	C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(O)	S[5a](C[5a]C[5a]O)(S[5a]C[5a])	O(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(O){1|N<3>}	S[5a](C[5a]C[5a]O)(S[5a]C[5a]){1|Cl<1>,1|N<3>}	O(C[5a]C[5a]S[5a])	120.2120	0.000	1	120.4570	0.120	2	121.6318	1.027	6	121.3681	0.972	8	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:2:	3:	C[5a]-3:S[5a]-2:O-1:	C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]S[5a])(O)	S[5a](C[5a]C[5a]O)(S[5a]N[5a])	O(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]S[5a])(O)	S[5a](C[5a]C[5a]O)(S[5a]N[5a]){1|C<3>}	O(C[5a]C[5a]S[5a])	122.2193	0.540	4	122.2193	0.292	4	121.6318	1.027	6	121.3681	0.972	8	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	C[5a,6a]-3:S[5a]-2:O-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])(O)	S[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)	O(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])(O){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C){2|C<3>}	O(C[5a]C[5a,6a]S[5a])	123.4590	0.000	1	123.4590	0.000	1	123.4590	0.000	1	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(O)	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O)	O(C[5a]C[5a]S[5a])	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(O){1|C<3>,2|S<2>}	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O){1|C<3>,2|S<2>}	O(C[5a]C[5a]S[5a])	120.4630	2.372	19	120.5434	4.326	25	120.5434	4.326	25	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(O)	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O)	O(C[5a]C[5a]S[5a])	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(O){2|Se<2>,1|C<3>}	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O){1|C<3>,2|S<2>}	O(C[5a]C[5a]S[5a])	121.3600	0.116	2	120.5434	4.326	25	120.5434	4.326	25	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(O)	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O)	O(C[5a]C[5a]S[5a])	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(O){2|Se<2>,1|C<3>}	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O){2|Se<2>,1|C<3>}	O(C[5a]C[5a]S[5a])	120.5170	0.599	4	120.5434	4.326	25	120.5434	4.326	25	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a,6]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(S[5a]C[5a])(O)	S[5a](C[5a]N[5a,6]O)2	O(C[5a]N[5a,6]S[5a])	C[5a](N[5a,6]N[5a,6]C[6])(S[5a]C[5a])(O){1|O<1>,2|C<4>,2|H<1>}	S[5a](C[5a]N[5a,6]O)2{2|C<4>}	O(C[5a]N[5a,6]S[5a])	125.1080	0.474	4	125.1080	0.224	4	125.1080	0.224	4	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,5a]C)(S[5a]C[5a,5a])(O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]O)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,5a]C)(S[5a]C[5a,5a])(O){2|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]O){1|C<3>,1|C<4>,1|S<2>}	O(C[5a]N[5a]S[5a])	124.0670	0.000	1	124.0670	0.000	1	124.0670	0.000	1	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]H)(S[5a]C[5a,6])(O)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]O)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6]H)(S[5a]C[5a,6])(O){1|C<4>,1|S<2>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]O){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	O(C[5a]N[5a]S[5a])	124.7197	0.346	3	124.7197	0.120	3	124.7197	0.120	3	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O){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>}	O(C[5a]N[5a]S[5a])	124.9198	0.877	14	124.9198	0.769	14	124.1440	2.764	21	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(O){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	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>}	O(C[5a]N[5a]S[5a])	124.1220	0.000	1	124.1220	0.000	1	124.1440	2.764	21	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Fe)(S[5a]C[5a,6a])(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6a]Fe)(S[5a]C[5a,6a])(O){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|Fe<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]S[5a])	120.7967	1.223	3	120.7967	1.496	3	124.1440	2.764	21	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){2|C<3>,2|H<1>}	O(C[5a]N[5a]S[5a])	123.8787	0.146	3	123.8787	0.021	3	124.1440	2.764	21	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]O)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O){1|C<3>,1|S<1>}	S[5a](C[5a]C[5a]2)(C[5a]N[5a]O){1|C<3>,1|C<4>,1|S<1>,1|S<2>}	O(C[5a]N[5a]S[5a])	124.1685	0.423	4	124.1685	0.179	4	125.5946	0.643	24	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]O)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]O){1|C<4>,1|H<1>}	O(C[5a]N[5a]S[5a])	125.5060	0.000	1	125.5060	0.000	1	125.5946	0.643	24	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O)	S[5a](C[5a]C[5a]S)(C[5a]N[5a]O)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O){2|S<2>}	S[5a](C[5a]C[5a]S)(C[5a]N[5a]O){1|C<4>,1|S<2>}	O(C[5a]N[5a]S[5a])	125.1870	0.000	1	125.1870	0.000	1	125.5946	0.643	24	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(O)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]O)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(O){1|C<4>,1|S<2>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]O){1|H<1>,1|S<2>}	O(C[5a]N[5a]S[5a])	125.2290	0.000	1	125.2290	0.000	1	125.5946	0.643	24	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]N[5a])(S[5a]C[5a])(O){1|N<2>,2|C<3>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O){1|C<3>}	O(C[5a]N[5a]S[5a])	126.4900	0.000	1	126.4900	0.000	1	125.5946	0.643	24	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[6a]N[5a])(S[5a]C[5a])(O){3|C<3>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O){1|C<3>}	O(C[5a]N[5a]S[5a])	126.3455	0.607	2	126.3455	0.369	2	125.5946	0.643	24	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O){1|S<2>}	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S){1|C<3>}	O(C[5a]N[5a]S[5a])	125.5640	0.000	1	125.8942	0.035	5	125.5946	0.643	24	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O){1|S<2>}	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S){1|C<4>}	O(C[5a]N[5a]S[5a])	125.9767	0.031	4	125.8942	0.035	5	125.5946	0.643	24	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]O)2	O(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O){1|O<2>}	S[5a](C[5a]N[5a]O)2{1|C<4>}	O(C[5a]N[5a]S[5a])	126.2100	0.044	2	126.2100	0.002	2	125.5946	0.643	24	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O){1|N<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O){1|H<1>}	O(C[5a]N[5a]S[5a])	125.7090	0.000	1	126.1958	0.113	4	125.5946	0.643	24	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O){1|N<3>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O){1|H<1>}	O(C[5a]N[5a]S[5a])	126.3580	0.109	3	126.1958	0.113	4	125.5946	0.643	24	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	863	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]O)2	O(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O){1|O<2>}	S[5a](C[5a]N[5a]O)2{1|H<1>}	O(C[5a]N[5a]S[5a])	125.2730	0.170	3	125.2730	0.029	3	125.5946	0.643	24	123.5063	6.698	79	123.5879	4.008	247	123.5879	4.008	247
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	2:2:4:	3:3:	3:4:4:4:	N[5a]-2:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	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)	Si(C[5a]N[5a]S[5a])(CCCH)3	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>}	Si(C[5a]N[5a]S[5a])(CCCH)3	124.2720	0.000	1	124.2720	0.000	1	124.2720	0.000	1	122.4943	2.924	15	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	2:2:4:	3:3:	3:4:4:4:	N[5a]-2:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	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)	Si(C[5a]N[5a]S[5a])(CCCH)3	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>}	Si(C[5a]N[5a]S[5a])(CCCH)3	122.6487	1.625	11	122.6487	2.640	11	122.6487	2.640	11	122.4943	2.924	15	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	2:2:4:	3:3:	3:4:4:4:	N[5a]-2:S[5a]-2:Si-4:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	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)	Si(C[5a]N[5a]S[5a])(CCCH)3	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>}	Si(C[5a]N[5a]S[5a])(CCCH)3	121.0375	2.559	2	121.0375	6.549	2	121.0375	6.549	2	122.4943	2.924	15	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	2:2:4:	3:3:	3:4:4:4:	N[5a]-2:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SiC3)	S[5a](C[5a]N[5a]Si)(C[5a]C[5a]2)	Si(C[5a]N[5a]S[5a])(CCCH)3	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>}	Si(C[5a]N[5a]S[5a])(CCCH)3	121.9310	0.000	1	121.9310	0.000	1	121.9310	0.000	1	122.4943	2.924	15	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:3:3:2:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:O-2:	C[5a](C[5a]B[5,5]C[5a])(S[5a]C[5a])(SiC[6a]2O)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)	Si(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2(OH)	C[5a](C[5a]B[5,5]C[5a])(S[5a]C[5a])(SiC[6a]2O){1|N<4>,2|H<1>,2|O<2>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H){1|B<4>,1|H<1>}	Si(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2(OH)	119.1620	0.000	1	119.1620	0.000	1	119.1620	0.000	1	119.1620	0.000	1	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:3:3:3:	C[5a,6]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SiC[5a]3)	S[5a](C[5a]C[5a,6]Si)(C[5a]C[5a,6]H)	Si(C[5a]C[5a,6]S[5a])4	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SiC[5a]3){1|C<4>,1|H<1>,1|O<2>}	S[5a](C[5a]C[5a,6]Si)(C[5a]C[5a,6]H){2|O<2>}	Si(C[5a]C[5a,6]S[5a])4	121.9660	0.000	1	121.9660	0.000	1	121.9660	0.000	1	121.9660	0.000	1	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:3:3:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC[6a]2C)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC[6a]2C){1|Pt<4>,1|C<3>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]Si){1|Pt<4>,1|C<3>,1|H<1>,1|N<3>}	Si(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2(CH3)	124.2830	0.000	1	124.2830	0.000	1	124.2830	0.000	1	124.2830	0.000	1	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:3:4:4:	C[5a,6]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:C-4:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SiC[5a]CC)	S[5a](C[5a]C[5a,6]Br)(C[5a]C[5a,6]Si)	Si(C[5a]C[5a,6]S[5a])2(CH3)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SiC[5a]CC){1|Br<1>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]Br)(C[5a]C[5a,6]Si){2|O<2>}	Si(C[5a]C[5a,6]S[5a])2(CH3)2	121.9410	4.728	2	121.9410	22.351	2	121.4745	7.765	4	121.4745	7.765	4	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:3:4:4:	C[5a,6]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:C-4:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SiC[5a]CC)	S[5a](C[5a]C[5a,6]Si)(C[5a]C[5a,6]I)	Si(C[5a]C[5a,6]S[5a])2(CH3)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SiC[5a]CC){1|C<4>,1|I<1>,1|O<2>}	S[5a](C[5a]C[5a,6]Si)(C[5a]C[5a,6]I){2|O<2>}	Si(C[5a]C[5a,6]S[5a])2(CH3)2	121.0080	0.269	2	121.0080	0.072	2	121.4745	7.765	4	121.4745	7.765	4	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:2:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:O-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiCCO)	S[5a](C[5a]C[5a]Si)2	Si(C[5a]C[5a]S[5a])(CH3)2(OSi)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiCCO){1|Si<4>,1|H<1>}	S[5a](C[5a]C[5a]Si)2{2|H<1>}	Si(C[5a]C[5a]S[5a])(CH3)2(OSi)	123.9005	0.035	2	123.9005	0.001	2	123.9005	0.001	2	123.9005	0.001	2	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[4,5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[4,5a]C[4,5a]2)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[4,5a]Si)2	Si(C[5a]C[4,5a]S[5a])(CH3)3	C[5a](C[4,5a]C[4,5a]2)(S[5a]C[5a])(SiC3){1|Si<4>,2|C<3>}	S[5a](C[5a]C[4,5a]Si)2{2|C<3>}	Si(C[5a]C[4,5a]S[5a])(CH3)3	118.6550	1.270	2	118.6550	1.613	2	118.6550	1.613	2	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5,5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5,5a]Si)2	Si(C[5a]C[5,5a]S[5a])(CH3)3	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(SiC3){2|Si<4>,2|C<3>}	S[5a](C[5a]C[5,5a]Si)2{1|Si<4>,1|C<3>}	Si(C[5a]C[5,5a]S[5a])(CH3)3	117.7487	1.049	3	117.7487	1.099	3	118.1505	0.752	13	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5,5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5,5a]Si)2	Si(C[5a]C[5,5a]S[5a])(CH3)3	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(SiC3){2|Si<4>,1|C<2>,1|C<3>}	S[5a](C[5a]C[5,5a]Si)2{1|Si<4>,1|C<3>}	Si(C[5a]C[5,5a]S[5a])(CH3)3	116.8490	0.000	1	116.8490	0.000	1	118.1505	0.752	13	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5,5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5,5a]C[5,5a]Si[5])(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5,5a]Br)(C[5a]C[5,5a]Si)	Si(C[5a]C[5,5a]S[5a])(CH3)3	C[5a](C[5,5a]C[5,5a]Si[5])(S[5a]C[5a])(SiC3){1|Br<1>,2|C<3>,2|C<4>}	S[5a](C[5a]C[5,5a]Br)(C[5a]C[5,5a]Si){1|Si<4>,1|C<3>}	Si(C[5a]C[5,5a]S[5a])(CH3)3	118.5133	1.088	3	118.5133	1.183	3	118.1505	0.752	13	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5,5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5,5a]C[5,5a]Si[5])(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]Si)	Si(C[5a]C[5,5a]S[5a])(CH3)3	C[5a](C[5,5a]C[5,5a]Si[5])(S[5a]C[5a])(SiC3){2|C<4>,3|C<3>}	S[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]Si){1|Si<4>,1|S<2>,2|C<3>}	Si(C[5a]C[5,5a]S[5a])(CH3)3	118.1990	1.020	2	118.1990	1.040	2	118.1505	0.752	13	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5,5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5,5a]C[5,5a]Si[5])(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5,5a]Si)2	Si(C[5a]C[5,5a]S[5a])(CH3)3	C[5a](C[5,5a]C[5,5a]Si[5])(S[5a]C[5a])(SiC3){1|Si<4>,2|C<3>,2|C<4>}	S[5a](C[5a]C[5,5a]Si)2{1|Si<4>,1|C<3>}	Si(C[5a]C[5,5a]S[5a])(CH3)3	118.4808	0.369	4	118.4808	0.136	4	118.1505	0.752	13	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a,5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a,5a]Si)2	Si(C[5a]C[5a,5a]S[5a])(CH3)3	C[5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a])(SiC3){1|Si<4>,1|C<3>,2|S<2>}	S[5a](C[5a]C[5a,5a]Si)2{1|C<3>,1|S<2>}	Si(C[5a]C[5a,5a]S[5a])(CH3)3	120.3670	0.075	2	120.3670	0.006	2	120.8320	0.458	4	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a,5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a,5a]Si)2	Si(C[5a]C[5a,5a]S[5a])(CH3)3	C[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])(SiC3){1|Si<4>,2|C<3>}	S[5a](C[5a]C[5a,5a]Si)2{1|C<3>,1|S<2>}	Si(C[5a]C[5a,5a]S[5a])(CH3)3	121.2970	0.709	2	121.2970	0.502	2	120.8320	0.458	4	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a,6]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a,6]Si)(C[5a]C[5a,6]I)	Si(C[5a]C[5a,6]S[5a])(CCHH)(CH3)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SiC3){1|C<4>,1|I<1>,1|O<2>}	S[5a](C[5a]C[5a,6]Si)(C[5a]C[5a,6]I){2|O<2>}	Si(C[5a]C[5a,6]S[5a])(CCHH)(CH3)2	123.8685	2.487	2	123.8685	6.185	2	123.8685	6.185	2	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a,6a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)	Si(C[5a]C[5a,6a]S[5a])(CC3)(CH3)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(SiC3){2|C<3>,2|H<1>}	S[5a](C[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H){2|C<3>}	Si(C[5a]C[5a,6a]S[5a])(CC3)(CH3)2	118.9705	1.100	2	118.9705	1.209	2	115.7770	24.840	6	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a,6a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a,6a]Si)2	Si(C[5a]C[5a,6a]S[5a])(CC3)(CH3)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(SiC3){1|Si<4>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a,6a]Si)2{2|C<3>}	Si(C[5a]C[5a,6a]S[5a])(CC3)(CH3)2	118.9860	0.027	2	114.1803	30.799	4	115.7770	24.840	6	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a,6a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a,6a]Si)2	Si(C[5a]C[5a,6a]S[5a])(CC3)(CH3)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(SiC3){1|Si<4>,3|C<3>}	S[5a](C[5a]C[5a,6a]Si)2{2|C<3>}	Si(C[5a]C[5a,6a]S[5a])(CC3)(CH3)2	109.3745	0.128	2	114.1803	30.799	4	115.7770	24.840	6	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a,6a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:Si-4:C-4:C-4:	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(SiSiCC)	S[5a](C[5a]C[5a,6a]Si)2	Si(C[5a]C[5a,6a]S[5a])(SiC[5a]CC)(CH3)2	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(SiSiCC){1|Si<4>,1|C<3>,1|N<2>}	S[5a](C[5a]C[5a,6a]Si)2{2|N<2>}	Si(C[5a]C[5a,6a]S[5a])(SiC[5a]CC)(CH3)2	120.2030	0.386	2	120.2030	0.149	2	120.2030	0.149	2	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CC3)(CH3)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|C<3>,1|P<4>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si){1|C<3>,1|H<1>,1|P<4>,1|S<2>}	Si(C[5a]C[5a]S[5a])(CC3)(CH3)2	121.9905	0.361	2	121.9905	0.131	2	121.8118	1.504	15	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CCCH)3	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|C<3>,1|S<4>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si){1|C<3>,1|H<1>,1|S<2>,1|S<4>}	Si(C[5a]C[5a]S[5a])(CCCH)3	120.2980	0.000	1	120.2980	0.000	1	121.8118	1.504	15	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|B<3>,1|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si){1|B<3>,1|C<3>,1|H<1>,1|S<2>}	Si(C[5a]C[5a]S[5a])(CH3)3	121.7800	1.619	2	121.2912	0.769	6	121.8118	1.504	15	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|C<3>,1|P<4>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si){1|C<3>,1|H<1>,1|P<4>,1|S<2>}	Si(C[5a]C[5a]S[5a])(CH3)3	120.8870	0.140	2	121.2912	0.769	6	121.8118	1.504	15	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|Ga<4>,1|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si){1|Ga<4>,1|C<3>,1|H<1>,1|S<2>}	Si(C[5a]C[5a]S[5a])(CH3)3	121.2065	0.620	2	121.2912	0.769	6	121.8118	1.504	15	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	S[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|B<4>,1|C<3>}	S[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]Si){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	120.4930	0.000	1	120.4930	0.000	1	121.8118	1.504	15	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){2|C<3>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]Si){1|H<1>,1|O<1>,2|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	122.4105	0.886	2	122.4105	0.785	2	121.8118	1.504	15	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|Si<4>,1|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(C[5a]C[5a]S[5a])(CH3)3	123.2790	1.305	3	123.2790	1.702	3	121.8118	1.504	15	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(SiC3)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(SiC3){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]Si){1|Br<1>,2|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	118.2892	1.281	5	118.2892	1.641	5	121.5151	2.351	62	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CCCH)3	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Si){1|C<3>,1|H<1>,2|S<2>}	Si(C[5a]C[5a]S[5a])(CCCH)3	122.4250	0.540	3	122.4250	0.291	3	121.5151	2.351	62	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Si){1|C<3>,1|H<1>,2|S<2>}	Si(C[5a]C[5a]S[5a])(CH3)3	120.5230	1.423	2	121.1820	2.263	5	121.5151	2.351	62	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Si){1|H<1>,1|S<2>,2|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	121.6213	1.670	3	121.1820	2.263	5	121.5151	2.351	62	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CC3)(CH3)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]Si){1|C<3>,1|H<1>,1|S<2>,1|S<3>}	Si(C[5a]C[5a]S[5a])(CC3)(CH3)2	125.1830	0.000	1	122.8595	10.797	2	121.5151	2.351	62	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CC3)(CH3)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]Si){1|C<3>,1|H<1>,2|S<2>}	Si(C[5a]C[5a]S[5a])(CC3)(CH3)2	120.5360	0.000	1	122.8595	10.797	2	121.5151	2.351	62	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]Si){1|H<1>,2|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	121.7785	1.088	47	121.7785	1.184	47	121.5151	2.351	62	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:Si-4:Si-4:Si-4:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiSi3)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(SiC3)3	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiSi3){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Si){1|C<3>,1|H<1>,2|S<2>}	Si(C[5a]C[5a]S[5a])(SiC3)3	121.7700	0.679	2	121.7700	0.461	2	121.7700	0.461	2	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SiC3)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SiC3){2|C<3>}	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]Si){1|H<1>,1|S<2>,2|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	120.4450	2.053	2	120.4450	4.217	2	120.4450	4.217	2	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	S[5a](C[5a,6a]C[5a,6a]C[4,6a])(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CC3)(CH3)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[4,6a])(C[5a]C[5a]Si){1|H<1>,3|C<3>}	Si(C[5a]C[5a]S[5a])(CC3)(CH3)2	122.0485	0.564	4	122.0485	0.318	4	121.2230	8.485	11	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CCCH)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Si){1|H<1>,3|C<3>}	Si(C[5a]C[5a]S[5a])(CCCH)3	121.2267	1.933	3	121.2267	3.735	3	121.2230	8.485	11	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CCCH)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si){1|B<3>,1|H<1>,2|C<3>}	Si(C[5a]C[5a]S[5a])(CCCH)3	124.5485	0.859	2	122.0377	19.282	3	121.2230	8.485	11	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CCCH)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si){1|H<1>,3|C<3>}	Si(C[5a]C[5a]S[5a])(CCCH)3	117.0160	0.000	1	122.0377	19.282	3	121.2230	8.485	11	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6a]I)(S[5a]C[5a,6a])(SiC3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a,6a]I)(S[5a]C[5a,6a])(SiC3){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>}	Si(C[5a]C[5a]S[5a])(CH3)3	115.4660	0.000	1	115.4660	0.000	1	121.2230	8.485	11	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SiC3){4|C<3>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|S<2>,3|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	116.8292	1.774	6	116.8292	3.145	6	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SiC3){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H){2|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	117.3194	1.519	8	117.3194	2.307	8	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]I)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SiC3){1|I<1>,3|C<3>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]I){2|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	116.8465	1.402	4	116.8465	1.966	4	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)2	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SiC3){1|Br<1>,1|Si<4>,2|C<3>}	S[5a](C[5a]C[5a]Si)2{1|Br<1>,1|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	117.8990	1.228	2	117.8990	1.507	2	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]S)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3){1|C<3>,1|S<2>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]S){1|Br<1>,1|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	119.5638	1.386	10	119.5638	1.921	10	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)2	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3){1|Si<4>,1|C<3>}	S[5a](C[5a]C[5a]Si)2{1|Br<1>,1|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	121.2945	0.329	2	120.8185	1.414	4	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)2	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3){1|Si<4>,1|S<2>}	S[5a](C[5a]C[5a]Si)2{1|Br<1>,1|S<2>}	Si(C[5a]C[5a]S[5a])(CH3)3	120.3425	1.797	2	120.8185	1.414	4	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SiC3){1|Bi<3>,1|C<3>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|Bi<3>,1|C<3>,1|C<4>,1|S<2>}	Si(C[5a]C[5a]S[5a])(CH3)3	119.2645	0.917	2	117.3385	5.231	4	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|C<4>,1|H<1>,1|N<2>,1|S<2>}	Si(C[5a]C[5a]S[5a])(CH3)3	115.4125	0.115	2	117.3385	5.231	4	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SiC3){1|C<4>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Si){1|H<1>,3|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	115.8075	1.225	2	115.8075	1.502	2	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]B[3])(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|B<4>,1|H<1>}	S[5a](C[5a]C[5a]B[3])(C[5a]C[5a]Si){1|B<4>,1|B<5>,1|C<3>,2|H<1>}	Si(C[5a]C[5a]S[5a])(CH3)3	122.0670	0.000	1	122.0670	0.000	1	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|B<3>,1|H<1>}	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]Si){2|C<3>,2|H<1>}	Si(C[5a]C[5a]S[5a])(CH3)3	123.4810	0.724	2	123.4810	0.524	2	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Si)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Si){2|C<3>,2|H<1>}	Si(C[5a]C[5a]S[5a])(CH3)3	121.6355	1.759	2	121.6355	3.093	2	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	Si(C[5a]C[5a]S[5a])(CC3)(CH3)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){2|C<3>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|H<1>,1|S<2>,2|C<3>}	Si(C[5a]C[5a]S[5a])(CC3)(CH3)2	121.2425	0.325	2	121.2425	0.105	2	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|Bi<3>,1|C<3>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|Bi<3>,1|C<3>,1|H<1>,1|S<2>}	Si(C[5a]C[5a]S[5a])(CH3)3	121.4340	1.133	2	121.8769	1.761	21	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|Br<1>,1|C<3>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|Br<1>,1|C<3>,1|H<1>,1|S<2>}	Si(C[5a]C[5a]S[5a])(CH3)3	123.3260	1.068	2	121.8769	1.761	21	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|C<3>,1|N<3>,2|H<1>}	Si(C[5a]C[5a]S[5a])(CH3)3	122.4900	0.338	2	121.8769	1.761	21	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){2|C<3>,2|H<1>}	Si(C[5a]C[5a]S[5a])(CH3)3	122.0440	0.000	1	121.8769	1.761	21	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|Sn<4>,1|C<3>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|Sn<4>,1|C<3>,1|H<1>,1|S<2>}	Si(C[5a]C[5a]S[5a])(CH3)3	123.3700	0.508	2	121.8769	1.761	21	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){2|C<3>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|H<1>,1|S<2>,2|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	121.3442	1.320	12	121.8769	1.761	21	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C)	Si(C[5a]C[5a]S[5a])(CC3)(CH3)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<2>,1|C<3>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C){1|C<3>,1|H<1>}	Si(C[5a]C[5a]S[5a])(CC3)(CH3)2	122.6640	1.071	4	122.6640	1.146	4	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C)	Si(C[5a]C[5a]S[5a])(CCCH)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|Br<1>,1|C<3>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C){1|Br<1>,1|H<1>}	Si(C[5a]C[5a]S[5a])(CCCH)3	123.7192	0.314	6	123.4085	0.739	8	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C)	Si(C[5a]C[5a]S[5a])(CCCH)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C){2|H<1>}	Si(C[5a]C[5a]S[5a])(CCCH)3	122.4765	1.537	2	123.4085	0.739	8	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C){1|C<3>,1|H<1>}	Si(C[5a]C[5a]S[5a])(CH3)3	119.9220	0.000	1	122.3683	4.769	9	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C){2|H<1>}	Si(C[5a]C[5a]S[5a])(CH3)3	122.6741	2.119	8	122.3683	4.769	9	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H){1|C<3>,1|H<1>}	Si(C[5a]C[5a]S[5a])(CH3)3	121.8970	0.000	1	121.8970	0.000	1	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C){1|H<1>,1|O<2>}	Si(C[5a]C[5a]S[5a])(CH3)3	121.9960	0.000	1	121.9960	0.000	1	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)2	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SiC3){1|Br<1>,1|Si<4>}	S[5a](C[5a]C[5a]Si)2{1|Br<1>,1|S<2>}	Si(C[5a]C[5a]S[5a])(CH3)3	120.1825	0.941	2	120.1825	0.886	2	120.4332	7.304	93	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:Si-4:C-4:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SiSiCC)	S[5a](C[5a]C[5a]Si)2	Si(C[5a]C[5a]S[5a])(SiC[6a]CC)(CH3)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SiSiCC){1|Si<4>,1|H<1>}	S[5a](C[5a]C[5a]Si)2{1|C<4>,1|H<1>}	Si(C[5a]C[5a]S[5a])(SiC[6a]CC)(CH3)2	119.9718	0.543	4	119.9718	0.295	4	121.2398	2.645	15	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:Si-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	Si(C[5a]C[5a]S[5a])(SiC[5a]CC)(CH3)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|C<3>,1|S<2>,2|H<1>}	Si(C[5a]C[5a]S[5a])(SiC[5a]CC)(CH3)2	121.4460	0.000	1	121.4460	0.000	1	121.2398	2.645	15	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:Si-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC)	S[5a](C[5a]C[5a]Si)2	Si(C[5a]C[5a]S[5a])(SiC[5a]CC)(CH3)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC){1|Si<4>,1|H<1>}	S[5a](C[5a]C[5a]Si)2{2|H<1>}	Si(C[5a]C[5a]S[5a])(SiC[5a]CC)(CH3)2	120.0658	0.670	4	120.0658	0.450	4	121.2398	2.645	15	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:Si-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC)	S[5a](C[5a]C[5a]Si)2	Si(C[5a]C[5a]S[5a])(SiC[6a]CC)(CH3)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC){1|Si<4>,1|C<4>}	S[5a](C[5a]C[5a]Si)2{1|C<4>,1|H<1>}	Si(C[5a]C[5a]S[5a])(SiC[6a]CC)(CH3)2	123.5925	0.465	4	122.8335	1.515	6	121.2398	2.645	15	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:Si-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC)	S[5a](C[5a]C[5a]Si)2	Si(C[5a]C[5a]S[5a])(SiC[6a]CC)(CH3)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC){1|Si<4>,1|H<1>}	S[5a](C[5a]C[5a]Si)2{2|H<1>}	Si(C[5a]C[5a]S[5a])(SiC[6a]CC)(CH3)2	121.3155	0.121	2	122.8335	1.515	6	121.2398	2.645	15	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	880	0:SP2_SP2_SP3	C[5a]	S[5a]	Si	3:2:4:	3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a]-3:Si-4:Si-4:Si-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSi3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	Si(C[5a]C[5a]S[5a])(SiC3)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSi3){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|C<3>,1|S<2>,2|H<1>}	Si(C[5a]C[5a]S[5a])(SiC3)3	120.8435	0.309	2	120.8435	0.095	2	120.8435	0.095	2	120.6882	6.264	231	120.8451	6.250	255	120.8451	6.250	255
727	181	887	0:SP2_SP2_SP3	C[5a]	S[5a]	S	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:S-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(SC[5a]O)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(SC[5a]O){2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){1|C<3>,1|H<1>}	S(C[5a]C[5a]S[5a])2(O)	117.6895	0.036	2	117.6895	0.001	2	117.6895	0.001	2	117.6895	0.001	2	117.6895	0.001	2	117.6895	0.001	2
727	181	890	0:SP2_SP2_SP3	C[5a]	S[5a]	As	3:2:4:	3:3:	3:3:3:1:	C[5a]-3:S[5a]-2:As-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(AsC[5a]2O)	S[5a](C[5a]C[5a]As)(C[5a]C[5a]H)	As(C[5a]C[5a]S[5a])3(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(AsC[5a]2O){2|H<1>}	S[5a](C[5a]C[5a]As)(C[5a]C[5a]H){2|H<1>}	As(C[5a]C[5a]S[5a])3(O)	117.8065	0.155	2	117.8065	0.024	2	117.8065	0.024	2	117.8065	0.024	2	117.8065	0.024	2	117.8065	0.024	2
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:2:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5]-2:	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(S[5]S[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]H)	S[5](C[5,5a]C[5,5a]S[5a])(S[5]C[5])	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(S[5]S[5]){1|C<4>,1|H<1>,1|S<2>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|S<2>}	S[5](C[5,5a]C[5,5a]S[5a])(S[5]C[5]){1|S<2>,2|C<3>}	127.8420	0.000	1	127.8420	0.000	1	127.8420	0.000	1	127.8420	0.000	1	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]C)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|S<1>,2|C<4>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|S<2>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){2|C<3>}	131.0925	0.275	2	131.0925	0.076	2	124.3479	4.502	109	124.6980	7.205	114	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|S<1>,2|C<3>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a]){1|S<2>,4|C<3>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){2|C<3>}	130.1515	0.115	2	130.1515	0.013	2	124.3479	4.502	109	124.6980	7.205	114	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]H)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|C<3>,1|H<1>,1|S<1>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]H){1|S<2>,2|C<3>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){2|C<3>}	128.7530	0.000	1	128.7530	0.000	1	124.3479	4.502	109	124.6980	7.205	114	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]N[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]S)	C[5,5a](C[5,5a]S[5a]N[5])(S[5a]C[5a])(S[5]C[5]){1|C<3>,1|O<1>,1|S<1>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){1|C<3>,1|N<3>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]S){1|S<2>,2|C<3>}	130.6280	0.919	3	130.6322	0.580	6	124.3479	4.502	109	124.6980	7.205	114	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]N[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]S)	C[5,5a](C[5,5a]S[5a]N[5])(S[5a]C[5a])(S[5]C[5]){1|C<4>,1|O<1>,1|S<1>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){1|C<3>,1|N<3>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]S){1|C<3>,1|C<4>,1|S<2>}	130.6363	0.778	3	130.6322	0.580	6	124.3479	4.502	109	124.6980	7.205	114	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[6a]S[5a])	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[6a]S[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[6a]S[5a]){1|S<2>,3|C<3>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[6a]S[5]){1|S<2>,3|C<3>}	123.7593	0.522	4	123.7593	0.272	4	124.3479	4.502	109	124.6980	7.205	114	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5])	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5]){1|C<3>,1|S<2>,2|C<4>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5]){1|C<3>,3|S<2>}	123.9620	0.071	2	123.7191	0.235	58	124.3479	4.502	109	124.6980	7.205	114	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5])	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5]){1|C<3>,3|S<2>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5]){1|C<3>,3|S<2>}	123.7104	0.491	56	123.7191	0.235	58	124.3479	4.502	109	124.6980	7.205	114	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[6])	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[6]S[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[6]){1|C<3>,3|S<2>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[6]S[5]){1|C<3>,3|S<2>}	123.5025	0.421	24	123.5025	0.177	24	124.3479	4.502	109	124.6980	7.205	114	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|C<3>,1|O<1>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){1|C<3>,1|S<2>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5]){1|C<3>,3|S<2>}	123.5623	0.237	6	123.5180	0.180	10	124.3479	4.502	109	124.6980	7.205	114	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|C<3>,1|O<1>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){1|C<3>,1|S<2>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5]){2|C<3>,2|S<2>}	123.4515	0.661	4	123.5180	0.180	10	124.3479	4.502	109	124.6980	7.205	114	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|O<1>,1|S<1>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){1|C<3>,1|S<2>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){1|C<3>,1|S<2>}	124.4530	0.479	2	124.4530	0.230	2	124.3479	4.502	109	124.6980	7.205	114	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5a,5a]-3:C[5,5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a,5a]C[5])(S[5a]C[5a,5a])(S[5]C[5])	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5,5a]C[5,5a]S[5])	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C)	C[5,5a](C[5,5a]C[5a,5a]C[5])(S[5a]C[5a,5a])(S[5]C[5]){1|C<3>,1|C<4>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5,5a]C[5,5a]S[5]){1|C<2>,3|C<3>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C){2|C<3>}	133.4110	0.081	4	133.4110	0.007	4	133.4110	0.007	4	124.6980	7.205	114	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a,6a]S[5])(S[5a]C[5a,6a])(S[5]C[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5])	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]C[5a,6a]S[5])(S[5a]C[5a,6a])(S[5]C[5]){1|S<1>,2|C<3>}	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>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){2|C<3>}	127.9980	0.000	1	127.9980	0.000	1	127.9980	0.000	1	124.6980	7.205	114	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:4:	C[5,5a]-3:S[5]-2:S[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5]-4:	C[5,5a](C[5,5a]S[5a]S[5])(S[5]C[5,5])(S[5a]C[5a])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	S[5](C[5,5a]C[5,5a]S[5a])(C[5,5]C[5]2S[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5]C[5,5])(S[5a]C[5a]){1|O<1>,2|C<3>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){1|C<4>,1|S<2>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5,5]C[5]2S[5]){1|S<2>,2|O<1>,3|C<3>}	124.0600	0.158	2	124.0600	0.025	2	124.0600	0.025	2	124.8825	0.755	6	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:4:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-4:	C[5,5a](C[5,5a]S[5a]C[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]HH)	C[5,5a](C[5,5a]S[5a]C[5])(S[5a]C[5a])(S[5]C[5]){1|O<1>,4|H<1>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){2|C<4>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]HH){1|C<3>,1|S<2>,2|H<1>}	125.2680	0.000	1	125.2680	0.000	1	124.9420	0.119	3	124.8825	0.755	6	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:4:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-4:	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]HH)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|O<1>,2|H<1>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){1|C<4>,1|S<2>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]HH){1|C<3>,1|S<2>}	124.7790	0.279	2	124.7790	0.078	2	124.9420	0.119	3	124.8825	0.755	6	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:4:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5]-4:	C[5,5a](C[5,5a]C[5a,6a]S[5])(S[5a]C[5a,6a])(S[5]C[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5])	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]HH)	C[5,5a](C[5,5a]C[5a,6a]S[5])(S[5a]C[5a,6a])(S[5]C[5]){2|C<3>,2|H<1>}	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>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]HH){2|C<3>}	126.3490	0.000	1	126.3490	0.000	1	126.3490	0.000	1	124.8825	0.755	6	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:4:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:B[5a]-4:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]B[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(B[5a]B[5a]S[5a]N)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]B[5a])(S[5]C[5]){1|B<4>,1|N<3>,1|S<1>}	S[5a](C[5,5a]C[5,5a]S[5])(B[5a]B[5a]S[5a]N){1|C<3>,1|N<4>,3|S<2>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){1|B<4>,1|S<2>}	123.8510	0.557	2	123.9280	0.470	4	123.9280	0.470	4	123.9280	0.470	4	124.7073	6.708	125	124.7073	6.708	125
727	181	891	0:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:4:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:B[5a]-4:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]B[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(B[5a]B[5a]S[5a]N)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]B[5a])(S[5]C[5]){1|B<4>,1|N<4>,1|S<1>}	S[5a](C[5,5a]C[5,5a]S[5])(B[5a]B[5a]S[5a]N){1|C<3>,1|N<3>,3|S<2>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){1|B<4>,1|S<2>}	124.0050	1.037	2	123.9280	0.470	4	123.9280	0.470	4	123.9280	0.470	4	124.7073	6.708	125	124.7073	6.708	125
727	181	891	5:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]C)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C){1|C<3>,1|S<2>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]C){1|C<3>,1|S<2>}	123.3310	0.000	1	123.3310	0.000	1	124.0387	1.786	6	124.0387	1.786	6	124.0387	1.786	6	124.0387	1.786	6
727	181	891	5:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5])	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5]){1|C<3>,1|S<2>,2|C<4>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5]){1|C<3>,1|S<2>,2|C<4>}	123.2770	0.115	2	123.6707	1.047	4	124.0387	1.786	6	124.0387	1.786	6	124.0387	1.786	6	124.0387	1.786	6
727	181	891	5:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5])	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5]){1|C<3>,3|S<2>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5]){1|C<3>,3|S<2>}	124.0645	1.583	2	123.6707	1.047	4	124.0387	1.786	6	124.0387	1.786	6	124.0387	1.786	6	124.0387	1.786	6
727	181	891	5:SP2_SP2_SP2	C[5,5a]	S[5a]	S[5]	3:2:2:	3:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]S)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|S<1>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]S){1|C<3>,1|S<2>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){1|C<3>,1|S<2>}	126.2180	0.000	1	126.2180	0.000	1	124.0387	1.786	6	124.0387	1.786	6	124.0387	1.786	6	124.0387	1.786	6
727	181	892	0:SP2_SP2_SP3	C[5a]	S[5a]	N	2:2:4:	3:3:	3:1:1:1:	N[5a]-2:S[5a]-2:N-4:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NH3)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)3	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(C[5a]N[5a]S[5a])(H)3	124.1485	0.697	2	124.1485	0.485	2	124.1485	0.485	2	124.1485	0.485	2	124.1485	0.485	2	124.1485	0.485	2
727	181	893	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:O-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-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)	O(C[5a]N[5a]S[5a])(CC[6a]C[5])	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>}	O(C[5a]N[5a]S[5a])(CC[6a]C[5])	120.3710	0.000	1	120.3710	0.000	1	120.3710	0.000	1	123.9145	25.113	2	120.3098	15.702	34	120.3098	15.702	34
727	181	893	0:SP2_SP2_SP2	C[5a]	S[5a]	O	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-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)	O(C[5a]N[5a]S[5a])(CC[6a]O)	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>}	O(C[5a]N[5a]S[5a])(CC[6a]O)	127.4580	0.000	1	127.4580	0.000	1	127.4580	0.000	1	123.9145	25.113	2	120.3098	15.702	34	120.3098	15.702	34
727	181	893	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:O-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:	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)	O(C[5a]N[5a]S[5a])(CCHH)	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>}	O(C[5a]N[5a]S[5a])(CCHH)	114.6582	0.763	4	114.6582	0.582	4	114.6582	0.582	4	116.6741	2.224	13	120.3098	15.702	34	120.3098	15.702	34
727	181	893	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]O)	O(C[5a]N[5a]S[5a])(CCHH)	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>}	O(C[5a]N[5a]S[5a])(CCHH)	117.1720	0.000	1	117.1720	0.000	1	117.5700	0.183	9	116.6741	2.224	13	120.3098	15.702	34	120.3098	15.702	34
727	181	893	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O)	O(C[5a]N[5a]S[5a])(CH3)	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)	O(C[5a]N[5a]S[5a])(CH3)	117.6410	0.000	1	117.6410	0.000	1	117.5700	0.183	9	116.6741	2.224	13	120.3098	15.702	34	120.3098	15.702	34
727	181	893	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	O(C[5a]N[5a]S[5a])(CCHH)	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)	O(C[5a]N[5a]S[5a])(CCHH)	117.9130	0.000	1	117.9130	0.000	1	117.5700	0.183	9	116.6741	2.224	13	120.3098	15.702	34	120.3098	15.702	34
727	181	893	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	O(C[5a]N[5a]S[5a])(CCHH)	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)	O(C[5a]N[5a]S[5a])(CCHH)	118.3170	0.000	1	118.3170	0.000	1	117.5700	0.183	9	116.6741	2.224	13	120.3098	15.702	34	120.3098	15.702	34
727	181	893	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]N[5a]O)2	O(C[5a]N[5a]S[5a])(CH3)	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>}	O(C[5a]N[5a]S[5a])(CH3)	117.0600	0.083	2	117.4174	0.127	5	117.5700	0.183	9	116.6741	2.224	13	120.3098	15.702	34	120.3098	15.702	34
727	181	893	0:SP2_SP2_SP2	C[5a]	S[5a]	O	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]N[5a]O)2	O(C[5a]N[5a]S[5a])(CH3)	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>}	O(C[5a]N[5a]S[5a])(CH3)	117.6557	0.192	3	117.4174	0.127	5	117.5700	0.183	9	116.6741	2.224	13	120.3098	15.702	34	120.3098	15.702	34
727	181	893	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:O-2:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(OC)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]O)	O(C[5a]C[5a]S[5a])(CCO)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(OC){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]O){2|C<4>,3|H<1>}	O(C[5a]C[5a]S[5a])(CCO)	125.1790	0.541	3	125.1790	0.292	3	125.1790	0.292	3	123.5950	10.231	4	120.3098	15.702	34	120.3098	15.702	34
727	181	893	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:O-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(OC[6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O)	O(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(OC[6a]){4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O){1|H<1>,3|C<3>}	O(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	118.8430	0.000	1	118.8430	0.000	1	118.8430	0.000	1	123.5950	10.231	4	120.3098	15.702	34	120.3098	15.702	34
727	181	893	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(OC)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O)	O(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(OC){1|C<4>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O){1|H<1>,3|C<3>}	O(C[5a]C[5a]S[5a])(CH3)	123.2735	0.418	4	123.2735	0.174	4	122.1041	10.455	15	122.1041	10.455	15	120.3098	15.702	34	120.3098	15.702	34
727	181	893	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]O)	O(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]O){2|H<1>}	O(C[5a]C[5a]S[5a])(CH3)	122.1490	0.000	1	122.1490	0.000	1	122.1041	10.455	15	122.1041	10.455	15	120.3098	15.702	34	120.3098	15.702	34
727	181	893	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O)	O(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O){1|C<3>,1|N<2>,2|H<1>}	O(C[5a]C[5a]S[5a])(CH3)	120.9223	4.305	3	120.9223	18.536	3	122.1041	10.455	15	122.1041	10.455	15	120.3098	15.702	34	120.3098	15.702	34
727	181	893	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]O)	O(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]O){2|H<1>}	O(C[5a]C[5a]S[5a])(CH3)	116.1770	0.000	1	116.1770	0.000	1	122.1041	10.455	15	122.1041	10.455	15	120.3098	15.702	34	120.3098	15.702	34
727	181	893	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC)	S[5a](C[5a]C[5a]O)(C[5a]C[5a]S)	O(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC){1|H<1>,1|S<2>}	S[5a](C[5a]C[5a]O)(C[5a]C[5a]S){2|H<1>}	O(C[5a]C[5a]S[5a])(CH3)	115.9220	0.000	1	115.9220	0.000	1	122.1041	10.455	15	122.1041	10.455	15	120.3098	15.702	34	120.3098	15.702	34
727	181	893	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)	O(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(OC){3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O){3|C<3>}	O(C[5a]C[5a]S[5a])(CH3)	124.0530	0.000	1	124.0530	0.000	1	122.1041	10.455	15	122.1041	10.455	15	120.3098	15.702	34	120.3098	15.702	34
727	181	893	0:SP2_SP2_SP2	C[5a]	S[5a]	O	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(OC)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)	O(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(OC){1|C<4>,2|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O){3|C<3>}	O(C[5a]C[5a]S[5a])(CCHH)	124.3500	0.773	4	124.3500	0.598	4	122.1041	10.455	15	122.1041	10.455	15	120.3098	15.702	34	120.3098	15.702	34
727	181	904	0:SP2_SP-NON_SP2	C[5a,6]	S[5a]	P[6]	3:2:2:	3:3:	3:3:	C[5a,6]-3:S[5a]-2:P[6]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a,6]C[5a])(S[5a]C[5a])(P[6]C[6])	S[5a](C[5a,6]C[5a,6]P[6])(C[5a]C[5a]H)	P[6](C[5a,6]C[5a,6]S[5a])(C[6]C[5a,6]C[6a])	C[5a,6](C[5a,6]C[5a,6]C[5a])(S[5a]C[5a])(P[6]C[6]){2|H<1>,3|C<3>}	S[5a](C[5a,6]C[5a,6]P[6])(C[5a]C[5a]H){1|H<1>,2|C<3>}	P[6](C[5a,6]C[5a,6]S[5a])(C[6]C[5a,6]C[6a]){1|S<2>,5|C<3>}	122.2720	0.000	1	122.2720	0.000	1	122.2720	0.000	1	122.2720	0.000	1	122.2720	0.000	1	122.2720	0.000	1
727	181	908	0:SP2_SP2_SP2	C[5a]	S[5a]	Se	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:Se-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(SeC[6a]O)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]Se)	Se(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(SeC[6a]O){1|Br<1>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]Se){1|C<3>,1|H<1>}	Se(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	116.7820	0.000	1	116.7820	0.000	1	116.7820	0.000	1	116.7820	0.000	1	116.7820	0.000	1	116.7820	0.000	1
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SS)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(SC[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)	S(C[5a]N[5a]S[5a])(SC[5a])	126.5180	0.000	1	126.5180	0.000	1	125.2375	0.759	4	125.2375	0.759	4	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SS)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(SC[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)	S(C[5a]N[5a]S[5a])(SC[5a])	124.8180	0.000	1	124.8180	0.000	1	125.2375	0.759	4	125.2375	0.759	4	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SS)	S[5a](C[5a]N[5a]S)2	S(C[5a]N[5a]S[5a])(SC[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SS){1|S<1>}	S[5a](C[5a]N[5a]S)2	S(C[5a]N[5a]S[5a])(SC[5a])	124.8070	0.303	2	124.8070	0.092	2	125.2375	0.759	4	125.2375	0.759	4	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-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)	S(C[5a]N[5a]S[5a])(CCO)	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>}	S(C[5a]N[5a]S[5a])(CCO)	119.6020	0.000	1	119.6020	0.000	1	121.8140	20.082	4	122.3963	8.236	17	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-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)	S(C[5a]N[5a]S[5a])(CSS)	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>}	S(C[5a]N[5a]S[5a])(CSS)	122.5513	5.183	3	122.5513	26.861	3	121.8140	20.082	4	122.3963	8.236	17	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-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)	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)	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>}	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)	122.5260	0.000	1	122.5260	0.000	1	122.5260	0.000	1	122.3963	8.236	17	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	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-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]S)2	S(C[5a]N[5a]S[5a])(CCC)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|S<2>}	S[5a](C[5a]N[5a]S)2	S(C[5a]N[5a]S[5a])(CCC)	123.3803	0.235	6	123.3803	0.055	6	123.3803	0.055	6	122.3963	8.236	17	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	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)	S(C[5a]N[5a]S[5a])2	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>}	S(C[5a]N[5a]S[5a])2	122.6320	2.997	2	122.6320	8.980	2	122.6320	8.980	2	122.3963	8.236	17	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC[6a])	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	S(C[6a]C[5,6a]C[6a])(C[5a]N[5a]S[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)	S(C[6a]C[5,6a]C[6a])(C[5a]N[5a]S[5a])	121.8997	4.849	3	121.8997	23.509	3	121.3522	16.871	4	122.3963	8.236	17	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC[6a])	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	S(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]S[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)	S(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]S[5a])	119.7100	0.000	1	119.7100	0.000	1	121.3522	16.871	4	122.3963	8.236	17	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:	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)	S(C[5a]N[5a]S[5a])(CCHH)	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>}	S(C[5a]N[5a]S[5a])(CCHH)	117.8676	2.369	17	117.8676	5.612	17	117.8858	6.489	26	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:	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)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	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>}	S(C[5a]N[5a]S[5a])(CC[6a]HH)	118.0160	3.408	7	118.0160	11.615	7	117.8858	6.489	26	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:	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)	S(C[5a]N[5a]S[5a])(CH3)	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>}	S(C[5a]N[5a]S[5a])(CH3)	116.4820	0.000	1	116.4820	0.000	1	117.8858	6.489	26	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:	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)	S(C[5a]N[5a]S[5a])(CH3)	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>}	S(C[5a]N[5a]S[5a])(CH3)	118.6870	0.000	1	118.6870	0.000	1	117.8858	6.489	26	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CH3)	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>}	S(C[5a]N[5a]S[5a])(CH3)	119.2395	0.127	2	119.2395	0.016	2	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CCHH)	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>}	S(C[5a]N[5a]S[5a])(CCHH)	118.5260	0.000	1	118.5260	0.000	1	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	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>}	S(C[5a]N[5a]S[5a])(CC[6a]HH)	123.7410	0.000	1	123.7410	0.000	1	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CCl3)	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>}	S(C[5a]N[5a]S[5a])(CCl3)	118.8120	0.000	1	118.8120	0.000	1	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]S)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CCHH)	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>}	S(C[5a]N[5a]S[5a])(CCHH)	120.8990	0.000	1	120.8990	0.000	1	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]S)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CH3)	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>}	S(C[5a]N[5a]S[5a])(CH3)	120.9130	2.515	4	120.9130	6.325	4	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CCHH)	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>}	S(C[5a]N[5a]S[5a])(CCHH)	119.1030	0.000	1	119.1030	0.000	1	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CHHS)	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>}	S(C[5a]N[5a]S[5a])(CHHS)	120.4695	1.828	2	120.4695	3.341	2	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CCHH)	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)	S(C[5a]N[5a]S[5a])(CCHH)	120.5040	2.443	3	120.5040	5.968	3	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CC[5a]HH)	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)	S(C[5a]N[5a]S[5a])(CC[5a]HH)	120.8079	1.386	7	120.8079	1.920	7	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CC[6]HH)	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)	S(C[5a]N[5a]S[5a])(CC[6]HH)	119.4460	0.000	1	119.4460	0.000	1	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	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)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	121.9833	3.124	3	121.9833	9.761	3	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CCHH)	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)	S(C[5a]N[5a]S[5a])(CCHH)	120.0400	0.000	1	120.0400	0.000	1	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CCHH)	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)	S(C[5a]N[5a]S[5a])(CCHH)	119.7335	2.696	2	119.7335	7.269	2	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	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)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	121.4370	3.110	4	121.4370	9.674	4	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CH3)	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)	S(C[5a]N[5a]S[5a])(CH3)	124.9890	0.787	3	124.9890	0.619	3	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CHHS)	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)	S(C[5a]N[5a]S[5a])(CHHS)	122.1920	0.520	2	122.1920	0.271	2	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CCHH)	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>}	S(C[5a]N[5a]S[5a])(CCHH)	119.6870	0.000	1	119.6870	0.000	1	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	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>}	S(C[5a]N[5a]S[5a])(CC[6a]HH)	120.4705	1.363	4	120.4705	1.859	4	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]S)2	S(C[5a]N[5a]S[5a])(CCHH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|S<2>}	S[5a](C[5a]N[5a]S)2	S(C[5a]N[5a]S[5a])(CCHH)	120.2297	2.910	10	120.2297	8.471	10	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]S)2	S(C[5a]N[5a]S[5a])(CC[6]HH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|S<2>}	S[5a](C[5a]N[5a]S)2	S(C[5a]N[5a]S[5a])(CC[6]HH)	119.7685	0.392	2	119.7685	0.154	2	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]S)2	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|S<2>}	S[5a](C[5a]N[5a]S)2	S(C[5a]N[5a]S[5a])(CC[6a]HH)	122.6117	2.494	9	122.6117	6.220	9	121.0497	5.632	65	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:	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)	S(C[5a]N[5a]S[5a])(C[6]C[6]O[6]H)	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>}	S(C[5a]N[5a]S[5a])(C[6]C[6]O[6]H)	123.5550	0.000	1	123.5550	0.000	1	123.5550	0.000	1	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:P-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SP)	S[5a](C[5a]N[5a]S)2	S(C[5a]N[5a]S[5a])(PC[5]SS)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SP){1|S<2>}	S[5a](C[5a]N[5a]S)2	S(C[5a]N[5a]S[5a])(PC[5]SS)	122.3015	3.772	2	122.3015	14.231	2	122.3015	14.231	2	120.2278	7.990	94	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	2:2:2:	3:3:	6:3:	N[5a]-2:S[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:	B[5x3]-6: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)	S(B[5x3]Nb[15x3]2B[5x3]H[3]2)(C[5a]N[5a]S[5a])	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>}	S(B[5x3]Nb[15x3]2B[5x3]H[3]2)(C[5a]N[5a]S[5a])	122.2400	0.000	1	122.2400	0.000	1	122.2400	0.000	1	122.2400	0.000	1	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:2:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(S[5a]N[5a])(SC)	S[5a](C[5a]C[5a]S)(N[5a]C[5a])	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]C)(S[5a]N[5a])(SC){1|S<2>}	S[5a](C[5a]C[5a]S)(N[5a]C[5a]){1|C<2>,1|S<2>}	S(C[5a]C[5a]S[5a])(CH3)	125.8010	0.000	1	125.8010	0.000	1	125.5776	0.625	5	125.5776	0.625	5	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:2:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(SC)	S[5a](C[5a]C[5a]S)(N[5a]C[5a])	S(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(SC){1|C<3>}	S[5a](C[5a]C[5a]S)(N[5a]C[5a]){1|C<3>,1|H<1>}	S(C[5a]C[5a]S[5a])(CCHH)	126.2670	0.000	1	126.2670	0.000	1	125.5776	0.625	5	125.5776	0.625	5	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:2:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	S[5a](C[5a]C[5a]S)(N[5a]N[5a])	S(C[5a]C[5a]S[5a])(CC[6a]HH)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	S[5a](C[5a]C[5a]S)(N[5a]N[5a]){1|C<3>}	S(C[5a]C[5a]S[5a])(CC[6a]HH)	126.2940	0.000	1	126.2940	0.000	1	125.5776	0.625	5	125.5776	0.625	5	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:2:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	S[5a](C[5a]C[5a]S)(N[5a]N[5a])	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	S[5a](C[5a]C[5a]S)(N[5a]N[5a]){1|C<3>}	S(C[5a]C[5a]S[5a])(CH3)	124.7630	0.366	2	124.7630	0.134	2	125.5776	0.625	5	125.5776	0.625	5	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]S){1|C<3>,1|S<2>,2|H<1>}	S(C[5a]C[5a]S[5a])(CN)	121.8530	1.345	2	121.8530	1.809	2	121.8530	1.809	2	119.7357	6.892	4	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S-2:	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(SS)	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O)	S(C[5a]C[5a]S[5a])(SC[5a])	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(SS){1|O<1>}	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O){1|C<4>}	S(C[5a]C[5a]S[5a])(SC[5a])	117.6185	0.968	2	117.6185	0.937	2	117.6185	0.937	2	119.7357	6.892	4	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(SC[5a])	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])2	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(SC[5a]){1|S<2>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S){3|C<3>}	S(C[5a]C[5a]S[5a])2	118.5975	0.162	2	118.5975	0.026	2	118.5975	0.026	2	119.4804	5.247	33	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(CCC)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S){1|H<1>,3|C<3>}	S(C[5a]C[5a]S[5a])(CCC)	121.6880	0.000	1	121.6880	0.000	1	121.0437	18.814	3	119.4804	5.247	33	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O)	S(C[5a]C[5a]S[5a])(CC[6a]O)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC){1|O<1>}	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O){1|S<2>}	S(C[5a]C[5a]S[5a])(CC[6a]O)	120.7215	6.083	2	120.7215	37.006	2	121.0437	18.814	3	119.4804	5.247	33	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SC[5a])	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])2	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SC[5a]){1|Br<1>,1|Si<4>,2|C<3>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]S){1|Br<1>,1|C<3>}	S(C[5a]C[5a]S[5a])2	119.3629	2.933	10	119.3629	8.600	10	119.9305	6.909	14	119.4804	5.247	33	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(SC[5a])	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])2	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(SC[5a]){2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){1|C<3>,1|H<1>}	S(C[5a]C[5a]S[5a])2	120.9225	0.111	2	120.9225	0.012	2	119.9305	6.909	14	119.4804	5.247	33	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[5a])	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(C[5a]N[5a]O[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[5a]){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){2|H<1>}	S(C[5a]C[5a]S[5a])(C[5a]N[5a]O[5a])	121.7765	0.636	2	121.7765	0.404	2	119.9305	6.909	14	119.4804	5.247	33	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SC[6a])	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SC[6a]){1|C<3>,2|C<4>,2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){1|C<4>,1|H<1>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	120.3840	1.752	2	119.6970	2.951	3	118.8214	1.740	14	119.4804	5.247	33	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SC[6a])	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SC[6a]){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){1|C<4>,1|H<1>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	118.3230	0.000	1	119.6970	2.951	3	118.8214	1.740	14	119.4804	5.247	33	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a]){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	120.4010	0.000	1	120.4010	0.000	1	118.8214	1.740	14	119.4804	5.247	33	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a])	S[5a](C[5a]C[5a]O)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]N[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a]){1|H<1>,1|O<2>}	S[5a](C[5a]C[5a]O)(C[5a]C[5a]S){2|H<1>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]N[6a])	121.1840	0.000	1	121.1840	0.000	1	118.8214	1.740	14	119.4804	5.247	33	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6,6]C[5a])(S[5a]C[5a])(SC[6a])	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[6,6]C[5a])(S[5a]C[5a])(SC[6a]){1|C<3>,2|C<4>,2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){1|C<4>,1|H<1>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	118.9480	0.000	1	118.9480	0.000	1	118.8214	1.740	14	119.4804	5.247	33	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC[6a])	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC[6a]){1|O<1>}	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O){1|S<2>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	117.9844	0.319	8	117.9844	0.102	8	118.8214	1.740	14	119.4804	5.247	33	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:4:	C[5a,6]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]S)	S(C[5a]C[5a,6]S[5a])(CCHH)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SC){1|C<3>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]S){1|C<3>,1|S<2>,2|O<2>}	S(C[5a]C[5a,6]S[5a])(CCHH)	120.8070	0.000	1	120.8070	0.000	1	120.8070	0.000	1	120.5483	5.850	53	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC){1|C<3>,1|C<4>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]S){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	S(C[5a]C[5a]S[5a])(CCHH)	119.9370	0.000	1	123.2717	9.483	3	122.8080	7.182	4	120.5483	5.850	53	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC){2|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]S){1|H<1>,1|S<2>,2|C<3>}	S(C[5a]C[5a]S[5a])(CCHH)	124.9390	1.512	2	123.2717	9.483	3	122.8080	7.182	4	120.5483	5.850	53	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC){1|Si<4>,1|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]S){1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	S(C[5a]C[5a]S[5a])(CH3)	121.4170	0.000	1	121.4170	0.000	1	122.8080	7.182	4	120.5483	5.850	53	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC){2|C<3>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S){1|O<1>,3|C<3>}	S(C[5a]C[5a]S[5a])(CCHH)	119.8650	0.000	1	119.8650	0.000	1	121.4723	2.423	3	120.5483	5.850	53	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC){2|C<3>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S){1|O<1>,3|C<3>}	S(C[5a]C[5a]S[5a])(CH3)	122.2760	0.986	2	122.2760	0.972	2	121.4723	2.423	3	120.5483	5.850	53	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S){2|C<3>,2|H<1>}	S(C[5a]C[5a]S[5a])(CH3)	120.0910	3.491	3	120.0910	12.187	3	121.0775	12.017	4	120.5483	5.850	53	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S){2|C<3>,2|S<2>}	S(C[5a]C[5a]S[5a])(CH3)	124.0370	0.000	1	124.0370	0.000	1	121.0775	12.017	4	120.5483	5.850	53	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){1|Br<1>,1|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S){1|Br<1>,1|C<2>}	S(C[5a]C[5a]S[5a])(CCHH)	125.7980	0.000	1	125.7980	0.000	1	120.2023	5.317	41	120.5483	5.850	53	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S){1|C<3>,1|C<4>}	S(C[5a]C[5a]S[5a])(CH3)	121.2870	0.000	1	123.1990	2.873	3	120.2023	5.317	41	120.5483	5.850	53	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S){1|C<2>,1|N<3>}	S(C[5a]C[5a]S[5a])(CH3)	124.1550	0.512	2	123.1990	2.873	3	120.2023	5.317	41	120.5483	5.850	53	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S){4|C<3>}	S(C[5a]C[5a]S[5a])(CCHH)	120.8870	0.000	1	120.8870	0.000	1	120.2023	5.317	41	120.5483	5.850	53	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){1|C<3>,1|H<1>}	S(C[5a]C[5a]S[5a])(CH3)	122.0575	0.098	2	122.0575	0.010	2	120.2023	5.317	41	120.5483	5.850	53	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]S){1|C<3>,1|S<2>,2|H<1>}	S(C[5a]C[5a]S[5a])(CCHH)	120.5206	1.323	25	120.5206	1.751	25	120.2023	5.317	41	120.5483	5.850	53	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S){2|H<1>}	S(C[5a]C[5a]S[5a])(CH3)	117.4520	0.000	1	117.4520	0.000	1	120.2023	5.317	41	120.5483	5.850	53	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O)	S(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC){1|O<1>}	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O){1|S<2>}	S(C[5a]C[5a]S[5a])(CCHH)	117.6022	1.533	6	117.6022	2.349	6	120.2023	5.317	41	120.5483	5.850	53	120.5881	8.083	211	120.5881	8.083	211
727	181	909	0:SP2_SP2_SP2	C[5a]	S[5a]	S	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O)	S(C[5a]C[5a]S[5a])(CSiHH)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC){1|O<1>}	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O){1|S<2>}	S(C[5a]C[5a]S[5a])(CSiHH)	115.9085	0.028	2	115.9085	0.001	2	120.2023	5.317	41	120.5483	5.850	53	120.5881	8.083	211	120.5881	8.083	211
727	181	914	0:SP2_SP2_SP2	C[5a,6]	S[5a]	N[6]	3:2:2:	3:3:	3:3:	N[5a,6]-3:S[5a]-2:N[6]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6])	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	N[6](C[5a,6]N[5a,6]S[5a])(C[6]C[6]C)	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>}	N[6](C[5a,6]N[5a,6]S[5a])(C[6]C[6]C){1|C<4>,3|C<3>}	121.8490	0.476	21	121.8490	0.227	21	121.8490	0.227	21	121.8490	0.227	21	121.7898	0.265	25	121.7898	0.265	25
727	181	914	0:SP2_SP2_SP2	C[5a,6]	S[5a]	N[6]	3:2:2:	3:3:	3:4:	N[5a,6]-3:S[5a]-2:N[6]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6])	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	N[6](C[5a,6]N[5a,6]S[5a])(C[6]C[6]HH)	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6]){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|O<1>,2|C<4>}	N[6](C[5a,6]N[5a,6]S[5a])(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	121.4375	0.196	2	121.4375	0.038	2	121.4375	0.038	2	121.4375	0.038	2	121.7898	0.265	25	121.7898	0.265	25
727	181	914	0:SP2_SP2_SP2	C[5a,6]	S[5a]	N[6]	3:2:2:	3:3:	4:3:	N[5a,6]-3:N[6]-2:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5,6]-4:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a]N[6])(N[6]C[5,6])(S[5a]C[5a])	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	N[6](C[5,6]C[5,6]C[6a]N[5])(C[5a,6]N[5a,6]S[5a])	C[5a,6](N[5a,6]C[5a]N[6])(N[6]C[5,6])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|C<4>,1|N<3>,1|O<1>}	N[6](C[5,6]C[5,6]C[6a]N[5])(C[5a,6]N[5a,6]S[5a]){1|C<4>,2|N<3>,6|C<3>}	121.5200	1.146	2	121.5200	1.312	2	121.5200	1.312	2	121.5200	1.312	2	121.7898	0.265	25	121.7898	0.265	25
727	181	921	0:SP2_SP2_SP3	C[5a]	S[5a]	Se	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:Se-2:	C[5a]-3:C[5a]-3:	C[5a]-3:Se-2:	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(SeSe)	S[5a](C[5a]C[5a]Se)(C[5a]S[5a]O)	Se(C[5a]C[5a]S[5a])(SeC[5a])	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(SeSe){1|O<1>}	S[5a](C[5a]C[5a]Se)(C[5a]S[5a]O){1|C<4>}	Se(C[5a]C[5a]S[5a])(SeC[5a])	117.2605	1.368	2	117.2605	1.872	2	117.2605	1.872	2	117.2605	1.872	2	120.3938	4.054	9	120.3938	4.054	9
727	181	921	0:SP2_SP2_SP3	C[5a]	S[5a]	Se	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:Se-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SeC[5a])	S[5a](C[5a]C[5a]Se)2	Se(C[5a]C[5a]S[5a])2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SeC[5a]){1|Se<2>,1|H<1>}	S[5a](C[5a]C[5a]Se)2{2|H<1>}	Se(C[5a]C[5a]S[5a])2	121.2230	1.176	4	121.2230	1.383	4	121.2230	1.383	4	121.2230	1.383	4	120.3938	4.054	9	120.3938	4.054	9
727	181	921	0:SP2_SP2_SP3	C[5a]	S[5a]	Se	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:Se-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SeC)	S[5a](C[5a]C[5a]Se)(C[5a]C[5a]H)	Se(C[5a]C[5a]S[5a])(CC[6a]HH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SeC){2|H<1>}	S[5a](C[5a]C[5a]Se)(C[5a]C[5a]H){1|C<3>,1|H<1>}	Se(C[5a]C[5a]S[5a])(CC[6a]HH)	122.2430	0.000	1	122.2430	0.000	1	122.2430	0.000	1	121.3770	0.563	3	120.3938	4.054	9	120.3938	4.054	9
727	181	921	0:SP2_SP2_SP3	C[5a]	S[5a]	Se	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:Se-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SeC[5])	S[5a](C[5a]C[5a]Se)(C[5a]C[5a]H)	Se(C[5a]C[5a]S[5a])(C[5]C[5]2Fe)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SeC[5]){2|H<1>}	S[5a](C[5a]C[5a]Se)(C[5a]C[5a]H){2|H<1>}	Se(C[5a]C[5a]S[5a])(C[5]C[5]2Fe)	120.9440	0.044	2	120.9440	0.002	2	120.9440	0.002	2	121.3770	0.563	3	120.3938	4.054	9	120.3938	4.054	9
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:Br-1:	C[5a,5a]-3:C[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)	Br(C[5a]N[5a]S[5a])	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>}	Br(C[5a]N[5a]S[5a])	118.7785	0.179	2	118.7785	0.032	2	118.7785	0.032	2	119.9480	1.259	8	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:Br-1:	C[5a,6a]-3:C[5a]-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)	Br(C[5a]N[5a]S[5a])	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>}	Br(C[5a]N[5a]S[5a])	119.5710	0.000	1	119.5710	0.000	1	119.5710	0.000	1	119.9480	1.259	8	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:Br-1:	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)	Br(C[5a]N[5a]S[5a])	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>}	Br(C[5a]N[5a]S[5a])	121.4915	0.334	2	120.7780	1.583	3	120.4912	1.108	5	119.9480	1.259	8	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:Br-1:	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)	Br(C[5a]N[5a]S[5a])	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>}	Br(C[5a]N[5a]S[5a])	119.3510	0.000	1	120.7780	1.583	3	120.4912	1.108	5	119.9480	1.259	8	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:Br-1:	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)	Br(C[5a]N[5a]S[5a])	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>}	Br(C[5a]N[5a]S[5a])	119.4920	0.000	1	119.4920	0.000	1	120.4912	1.108	5	119.9480	1.259	8	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:Br-1:	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)	Br(C[5a]N[5a]S[5a])	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>}	Br(C[5a]N[5a]S[5a])	120.6300	0.000	1	120.6300	0.000	1	120.4912	1.108	5	119.9480	1.259	8	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:2:	3:	C[5a,6a]-3:S[5a]-2:Br-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])(Br)	S[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a])	Br(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])(Br){2|C<3>}	S[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]){1|C<3>,1|N<2>}	Br(C[5a]C[5a,6a]S[5a])	123.8040	0.000	1	123.8040	0.000	1	123.8040	0.000	1	123.8040	0.000	1	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5,5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5,5a]Br)(C[5a]C[5,5a]Si)	Br(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(Br){2|Si<4>,2|C<3>}	S[5a](C[5a]C[5,5a]Br)(C[5a]C[5,5a]Si){1|Si<4>,1|C<3>}	Br(C[5a]C[5,5a]S[5a])	119.3953	0.347	3	119.3953	0.121	3	120.0410	0.895	7	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5,5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5,5a]Br)2	Br(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(Br){1|Br<1>,1|C<3>,1|N<3>,1|O<1>}	S[5a](C[5a]C[5,5a]Br)2{2|C<3>}	Br(C[5a]C[5,5a]S[5a])	119.8665	1.040	2	119.8665	1.082	2	120.0410	0.895	7	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5,5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5,5a]Br)2	Br(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(Br){1|Br<1>,1|C<4>,1|S<2>}	S[5a](C[5a]C[5,5a]Br)2{2|S<2>}	Br(C[5a]C[5,5a]S[5a])	121.1840	0.351	2	121.1840	0.123	2	120.0410	0.895	7	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a,6,6]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6,6]C[5a])(C[5a]C[5a,6,6]Br)	Br(C[5a]C[5a,6,6]S[5a])	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(S[5a]C[5a])(Br){1|C<3>,1|H<1>,3|C<4>}	S[5a](C[5a]C[5a,6,6]C[5a])(C[5a]C[5a,6,6]Br){1|C<3>,1|S<2>,2|C<4>}	Br(C[5a]C[5a,6,6]S[5a])	118.8530	0.635	2	118.8530	0.403	2	118.8530	0.403	2	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6]Br)(C[5a]C[5a,6]C)	Br(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|C<3>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]Br)(C[5a]C[5a,6]C){2|O<2>}	Br(C[5a]C[5a,6]S[5a])	120.3410	0.000	1	120.6187	1.456	3	121.0004	1.019	26	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6]Br)(C[5a]C[5a,6]C)	Br(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|O<2>,2|C<4>}	S[5a](C[5a]C[5a,6]Br)(C[5a]C[5a,6]C){2|O<2>}	Br(C[5a]C[5a,6]S[5a])	120.7575	1.672	2	120.6187	1.456	3	121.0004	1.019	26	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6]Br)(C[5a]C[5a,6]Si)	Br(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|Si<4>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]Br)(C[5a]C[5a,6]Si){2|O<2>}	Br(C[5a]C[5a,6]S[5a])	121.4995	0.407	2	121.4995	0.165	2	121.0004	1.019	26	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6]Br)2	Br(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|Br<1>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]Br)2{2|O<2>}	Br(C[5a]C[5a,6]S[5a])	121.1556	1.021	14	121.1556	1.043	14	121.0004	1.019	26	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]Br)	Br(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|C<3>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]Br){1|C<3>,1|S<2>,2|O<2>}	Br(C[5a]C[5a,6]S[5a])	120.7630	0.000	1	120.7630	0.000	1	121.0004	1.019	26	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]Br)	Br(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|C<3>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]Br){2|C<3>,2|O<2>}	Br(C[5a]C[5a,6]S[5a])	121.6240	0.875	2	121.6240	0.766	2	121.0004	1.019	26	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6]Br)2	Br(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(Br){1|Br<1>,1|C<3>,1|S<2>}	S[5a](C[5a]C[5a,6]Br)2{2|S<2>}	Br(C[5a]C[5a,6]S[5a])	120.8955	1.316	2	120.2415	1.221	4	121.0004	1.019	26	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6]Br)2	Br(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(Br){1|Br<1>,1|C<4>,1|S<2>}	S[5a](C[5a]C[5a,6]Br)2{2|S<2>}	Br(C[5a]C[5a,6]S[5a])	119.5875	0.470	2	120.2415	1.221	4	121.0004	1.019	26	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a,6a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6a]Br)2	Br(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(Br){1|Br<1>,1|C<3>,1|N<2>}	S[5a](C[5a]C[5a,6a]Br)2{2|N<2>}	Br(C[5a]C[5a,6a]S[5a])	120.8350	0.000	1	120.8350	0.000	1	120.8350	0.000	1	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){1|As<3>,1|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Br){1|As<3>,1|C<3>,1|H<1>,1|S<2>}	Br(C[5a]C[5a]S[5a])	119.0798	1.120	4	119.0763	0.699	16	119.1061	0.671	17	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){1|C<3>,1|C<4>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Br){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	Br(C[5a]C[5a]S[5a])	119.7480	0.484	2	119.0763	0.699	16	119.1061	0.671	17	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){1|C<3>,1|P<4>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Br){1|C<3>,1|H<1>,1|P<4>,1|S<2>}	Br(C[5a]C[5a]S[5a])	119.0790	0.033	2	119.0763	0.699	16	119.1061	0.671	17	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){2|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Br){1|H<1>,1|S<2>,2|C<3>}	Br(C[5a]C[5a]S[5a])	118.9059	0.874	8	119.0763	0.699	16	119.1061	0.671	17	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){1|Si<4>,1|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>}	Br(C[5a]C[5a]S[5a])	119.5840	0.000	1	119.5840	0.000	1	119.1061	0.671	17	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Br){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	Br(C[5a]C[5a]S[5a])	119.1035	1.327	2	118.6565	1.367	4	118.1002	1.820	13	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Br){1|C<3>,1|H<1>,2|S<2>}	Br(C[5a]C[5a]S[5a])	117.3320	0.000	1	118.6565	1.367	4	118.1002	1.820	13	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Br){1|H<1>,1|S<2>,2|C<3>}	Br(C[5a]C[5a]S[5a])	119.0870	0.000	1	118.6565	1.367	4	118.1002	1.820	13	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]Br){1|H<1>,1|S<2>,2|C<3>}	Br(C[5a]C[5a]S[5a])	119.3185	0.071	2	119.3185	0.005	2	118.1002	1.820	13	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|N<2>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]Br){1|C<3>,1|H<1>,1|N<3>}	Br(C[5a]C[5a]S[5a])	118.9170	0.000	1	118.9170	0.000	1	118.1002	1.820	13	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]Br){1|H<1>,2|C<3>}	Br(C[5a]C[5a]S[5a])	118.9200	0.000	1	118.6510	0.145	2	118.1002	1.820	13	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){2|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]Br){1|C<3>,1|H<1>,1|S<2>}	Br(C[5a]C[5a]S[5a])	118.3820	0.000	1	118.6510	0.145	2	118.1002	1.820	13	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]Si)(S[5a]C[5a,5a])(Br)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]Si)(S[5a]C[5a,5a])(Br){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Br){1|Si<4>,1|C<3>,2|S<2>}	Br(C[5a]C[5a]S[5a])	116.4550	0.654	4	116.4550	0.428	4	118.1002	1.820	13	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br){1|C<3>,1|C<4>}	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]Br){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	Br(C[5a]C[5a]S[5a])	118.5247	0.036	3	118.4430	0.024	5	118.3618	0.059	6	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br){2|C<3>}	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]Br){1|H<1>,1|S<2>,2|C<3>}	Br(C[5a]C[5a]S[5a])	118.3205	0.209	2	118.4430	0.024	5	118.3618	0.059	6	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br){2|C<3>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	Br(C[5a]C[5a]S[5a])	117.9560	0.000	1	117.9560	0.000	1	118.3618	0.059	6	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Br)(S[5a]C[5a,6a])(Br)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]Br)(S[5a]C[5a,6a])(Br){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>}	Br(C[5a]C[5a]S[5a])	119.1960	0.000	1	119.1960	0.000	1	119.3082	0.168	6	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(Br)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(Br){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Br){1|H<1>,3|C<3>}	Br(C[5a]C[5a]S[5a])	119.3997	0.493	4	119.3997	0.243	4	119.3082	0.168	6	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(Br)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(Br){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>}	Br(C[5a]C[5a]S[5a])	119.0540	0.000	1	119.0540	0.000	1	119.3082	0.168	6	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]Cl)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(Br){1|Cl<1>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]Cl){1|C<3>,1|H<1>}	Br(C[5a]C[5a]S[5a])	118.5885	1.002	2	118.5885	1.004	2	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]S)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(Br){1|H<1>,1|S<4>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]S){1|Br<1>,1|H<1>}	Br(C[5a]C[5a]S[5a])	118.1830	2.000	2	118.1830	3.999	2	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br)	S[5a](C[5a]B[5,5]C[5a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br){1|B<4>,1|H<1>}	S[5a](C[5a]B[5,5]C[5a])(C[5a]C[5a]Br){1|C<4>,1|H<1>,1|N<4>,2|O<2>}	Br(C[5a]C[5a]S[5a])	120.3240	0.529	2	120.3240	0.280	2	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	Br(C[5a]C[5a]S[5a])	118.0480	0.000	1	118.0480	0.000	1	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)2	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)2{1|C<3>,1|H<1>}	Br(C[5a]C[5a]S[5a])	119.2925	0.325	2	119.2925	0.105	2	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	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>}	Br(C[5a]C[5a]S[5a])	118.9183	0.607	4	118.9183	0.368	4	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)2	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(Br){1|Br<1>,2|C<4>,2|H<1>}	S[5a](C[5a]C[5a]Br)2{1|C<4>,1|H<1>}	Br(C[5a]C[5a]S[5a])	119.9450	0.692	2	119.9450	0.478	2	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)2	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(Br){1|Br<1>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]Br)2{1|C<3>,1|H<1>}	Br(C[5a]C[5a]S[5a])	118.7870	0.000	1	118.7870	0.000	1	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)2	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(Br){1|Br<1>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]Br)2{1|C<3>,1|H<1>}	Br(C[5a]C[5a]S[5a])	116.7693	0.997	6	116.7693	0.993	6	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5,5]C[5a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<4>,1|H<1>}	S[5a](C[5a]C[5,5]C[5a])(C[5a]C[5a]Br){1|O<2>,2|C<4>,2|H<1>}	Br(C[5a]C[5a]S[5a])	119.5930	0.000	1	119.5930	0.000	1	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<3>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|Br<1>,1|C<3>,1|H<1>,1|S<2>}	Br(C[5a]C[5a]S[5a])	118.9340	0.000	1	119.6547	0.740	36	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	Br(C[5a]C[5a]S[5a])	119.3540	1.311	9	119.6547	0.740	36	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|C<4>,1|H<1>,2|C<3>}	Br(C[5a]C[5a]S[5a])	119.6385	0.306	2	119.6547	0.740	36	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|C<3>,1|N<3>,2|H<1>}	Br(C[5a]C[5a]S[5a])	119.7700	0.783	4	119.6547	0.740	36	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|C<3>,1|S<2>,2|H<1>}	Br(C[5a]C[5a]S[5a])	119.7665	0.758	10	119.6547	0.740	36	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|N<2>,1|N<3>,2|H<1>}	Br(C[5a]C[5a]S[5a])	120.1962	0.408	5	119.6547	0.740	36	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|N<2>,1|O<2>,2|H<1>}	Br(C[5a]C[5a]S[5a])	119.2050	0.000	1	119.6547	0.740	36	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){2|C<3>,2|H<1>}	Br(C[5a]C[5a]S[5a])	118.9390	0.000	1	119.6547	0.740	36	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|O<2>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|C<3>,1|H<1>,1|O<2>,1|S<2>}	Br(C[5a]C[5a]S[5a])	119.2700	0.000	1	119.6547	0.740	36	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){2|C<3>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|H<1>,1|S<2>,2|C<3>}	Br(C[5a]C[5a]S[5a])	120.0170	0.528	2	119.6547	0.740	36	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<2>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	Br(C[5a]C[5a]S[5a])	120.2370	0.000	1	119.7755	0.542	42	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){1|C<4>,1|H<1>}	Br(C[5a]C[5a]S[5a])	119.3970	0.765	2	119.7755	0.542	42	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	Br(C[5a]C[5a]S[5a])	119.7265	0.647	32	119.7755	0.542	42	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	Br(C[5a]C[5a]S[5a])	120.0688	1.228	6	119.7755	0.542	42	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Pd<4>,1|C<4>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){1|Pd<4>,1|H<1>}	Br(C[5a]C[5a]S[5a])	119.8800	0.000	1	119.7755	0.542	42	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]P)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|P<3>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]P){2|H<1>}	Br(C[5a]C[5a]S[5a])	120.3470	0.348	3	120.1917	0.597	6	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]P)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|P<4>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]P){2|H<1>}	Br(C[5a]C[5a]S[5a])	120.0363	1.139	3	120.1917	0.597	6	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]S)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|S<4>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]S){2|H<1>}	Br(C[5a]C[5a]S[5a])	120.0178	0.508	4	120.0178	0.258	4	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]Se)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Se<3>,1|C<3>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]Se){1|C<3>,1|H<1>}	Br(C[5a]C[5a]S[5a])	119.5970	0.000	1	119.5970	0.000	1	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]Sn)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Sn<4>,1|C<2>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]Sn){1|C<2>,1|H<1>}	Br(C[5a]C[5a]S[5a])	122.1050	0.000	1	122.1050	0.000	1	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)2	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<3>}	S[5a](C[5a]C[5a]Br)2{1|C<3>,1|H<1>}	Br(C[5a]C[5a]S[5a])	119.9092	0.736	9	119.8997	0.434	11	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)2	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<4>}	S[5a](C[5a]C[5a]Br)2{1|C<4>,1|H<1>}	Br(C[5a]C[5a]S[5a])	119.8570	0.059	2	119.8997	0.434	11	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br){1|Se<2>,1|C<3>,2|H<1>}	Br(C[5a]C[5a]S[5a])	120.4700	0.790	4	119.1293	8.345	13	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br){2|C<3>,2|H<1>}	Br(C[5a]C[5a]S[5a])	109.9740	0.000	1	119.1293	8.345	13	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br){1|C<4>,1|N<3>,3|H<1>}	Br(C[5a]C[5a]S[5a])	119.0770	0.631	5	119.1293	8.345	13	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br){1|C<4>,2|H<1>,2|O<2>}	Br(C[5a]C[5a]S[5a])	120.6515	0.019	2	119.1293	8.345	13	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br){2|N<3>,3|H<1>}	Br(C[5a]C[5a]S[5a])	120.1390	0.000	1	119.1293	8.345	13	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]Br){2|C<3>,2|H<1>}	Br(C[5a]C[5a]S[5a])	119.8650	0.714	3	119.8650	0.510	3	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br){1|Br<1>,1|H<1>,2|C<3>}	Br(C[5a]C[5a]S[5a])	120.0150	0.000	1	119.9494	0.628	9	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br){1|C<4>,1|H<1>,2|C<3>}	Br(C[5a]C[5a]S[5a])	120.4260	0.587	2	119.9494	0.628	9	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br){1|C<3>,1|N<2>,2|H<1>}	Br(C[5a]C[5a]S[5a])	119.7797	0.900	6	119.9494	0.628	9	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]N[5])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]N[5])(C[5a]C[5a]Br){2|C<3>,2|H<1>}	Br(C[5a]C[5a]S[5a])	117.3820	0.000	1	117.3820	0.000	1	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br){1|C<3>,1|N<2>,2|H<1>}	Br(C[5a]C[5a]S[5a])	119.8340	0.000	1	119.9950	0.052	2	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br){2|C<3>,2|H<1>}	Br(C[5a]C[5a]S[5a])	120.1560	0.000	1	119.9950	0.052	2	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)2	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(Br){1|Br<1>,1|N<3>}	S[5a](C[5a]C[5a]Br)2{2|N<3>}	Br(C[5a]C[5a]S[5a])	119.2880	0.000	1	119.2880	0.000	1	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)2	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(Br){1|Br<1>,1|S<2>}	S[5a](C[5a]C[5a]Br)2{2|S<2>}	Br(C[5a]C[5a]S[5a])	118.6575	0.498	4	118.6575	0.248	4	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br){1|N<2>,2|C<3>}	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N){1|C<3>}	Br(C[5a]C[5a]S[5a])	119.4220	0.000	1	119.4220	0.000	1	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br){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>}	Br(C[5a]C[5a]S[5a])	121.0300	0.000	1	121.0300	0.000	1	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br){1|N<3>,2|C<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]Br){1|C<4>,2|C<3>}	Br(C[5a]C[5a]S[5a])	117.5185	0.187	2	117.5185	0.035	2	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(Br){1|N<3>}	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N){1|C<4>}	Br(C[5a]C[5a]S[5a])	118.5400	0.000	1	118.5400	0.000	1	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(Br){1|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br){1|C<4>,1|N<2>,1|S<2>}	Br(C[5a]C[5a]S[5a])	120.6450	0.000	1	120.6450	0.000	1	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br){1|N<3>}	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N){1|H<1>}	Br(C[5a]C[5a]S[5a])	121.5790	0.000	1	121.5790	0.000	1	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	924	0:SP2_SP-NON_SP2	C[5a]	S[5a]	Br	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Br){1|H<1>,2|C<3>}	Br(C[5a]C[5a]S[5a])	121.0290	0.038	2	121.0290	0.001	2	119.5347	1.700	166	119.5645	1.827	244	119.5934	1.872	253	119.5934	1.872	253
727	181	929	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	S[6a]	3:2:2:	3:3:	3:3:	C[5a,6a]-3:S[6a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(S[6a]C[6a,6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]C[5a]N)	S[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(S[6a]C[6a,6a])(S[5a]C[5a]){1|N<2>,1|O<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]C[5a]N){3|C<3>}	S[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,5|C<3>}	117.6990	0.000	1	117.8097	0.010	3	117.8097	0.010	3	117.8097	0.010	3	117.8097	0.010	3	117.8097	0.010	3
727	181	929	0:SP2_SP2_SP2	C[5a,6a]	S[5a]	S[6a]	3:2:2:	3:3:	3:3:	C[5a,6a]-3:S[6a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(S[6a]C[6a,6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]C[5a]N)	S[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(S[6a]C[6a,6a])(S[5a]C[5a]){1|N<3>,1|O<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]C[5a]N){3|C<3>}	S[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,5|C<3>}	117.8650	0.035	2	117.8097	0.010	3	117.8097	0.010	3	117.8097	0.010	3	117.8097	0.010	3	117.8097	0.010	3
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:S-2:O-1:	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)	C(C[5a]N[5a]S[5a])(SC)(O)	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>}	C(C[5a]N[5a]S[5a])(SC)(O)	118.7530	0.000	1	118.7530	0.000	1	118.7530	0.000	1	120.0305	3.264	2	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C(C[5a]N[5a]S[5a])(NN)(H)	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>}	C(C[5a]N[5a]S[5a])(NN)(H)	121.3080	0.000	1	121.3080	0.000	1	121.3080	0.000	1	120.0305	3.264	2	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:2:2:	N[5a]-2:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-2:C-2:	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)	C(C[5a]N[5a]S[5a])(CN)2	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>}	C(C[5a]N[5a]S[5a])(CN)2	120.9694	1.132	8	120.9694	1.281	8	120.9694	1.281	8	120.8338	1.996	10	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:2:2:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-2:N-2:	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)	C(C[5a]N[5a]S[5a])(CN)(NO)	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>}	C(C[5a]N[5a]S[5a])(CN)(NO)	118.2590	0.000	1	118.2590	0.000	1	118.2590	0.000	1	120.8338	1.996	10	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:2:2:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:N-2:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C(C[5a]N[5a]S[5a])(CN)(NO)	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>}	C(C[5a]N[5a]S[5a])(CN)(NO)	122.3240	0.000	1	122.3240	0.000	1	122.3240	0.000	1	120.8338	1.996	10	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)	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>}	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)	117.9900	0.000	1	117.9900	0.000	1	117.9900	0.000	1	120.5217	5.510	23	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)	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>}	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)	119.6260	1.761	4	119.6260	3.101	4	119.6260	3.101	4	120.5217	5.510	23	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	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)	C(C[5a]N[5a]S[5a])(CCC)(H)	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>}	C(C[5a]N[5a]S[5a])(CCC)(H)	115.8680	0.000	1	115.8680	0.000	1	121.1331	7.142	10	120.5217	5.510	23	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	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)	C(C[5a]N[5a]S[5a])(CC[5a]H)(H)	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>}	C(C[5a]N[5a]S[5a])(CC[5a]H)(H)	120.6200	0.000	1	120.6200	0.000	1	121.1331	7.142	10	120.5217	5.510	23	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	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)	C(C[5a]N[5a]S[5a])(CC[6a]H)(H)	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>}	C(C[5a]N[5a]S[5a])(CC[6a]H)(H)	121.6515	1.189	6	121.6515	1.413	6	121.1331	7.142	10	120.5217	5.510	23	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	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)	C(C[5a]N[5a]S[5a])(CC[6a]S)(H)	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>}	C(C[5a]N[5a]S[5a])(CC[6a]S)(H)	122.4670	4.904	2	122.4670	24.054	2	121.1331	7.142	10	120.5217	5.510	23	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	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)	C(C[5a]N[5a]S[5a])(CC[6a]O)(O)	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>}	C(C[5a]N[5a]S[5a])(CC[6a]O)(O)	120.1280	0.000	1	120.1280	0.000	1	120.1280	0.000	1	120.5217	5.510	23	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)	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>}	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)	117.8730	0.000	1	117.8730	0.000	1	117.8730	0.000	1	120.5217	5.510	23	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	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)	C(C[5a]N[5a]S[5a])(NCO)(H)	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>}	C(C[5a]N[5a]S[5a])(NCO)(H)	122.3220	0.000	1	122.3220	0.000	1	122.3220	0.000	1	120.5217	5.510	23	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	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)	C(C[5a]N[5a]S[5a])(NCH)(O)	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>}	C(C[5a]N[5a]S[5a])(NCH)(O)	118.8450	0.000	1	118.8450	0.000	1	118.8450	0.000	1	120.5217	5.510	23	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C(C[5a]N[5a]S[5a])(CC[6a]H)(H)	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)	C(C[5a]N[5a]S[5a])(CC[6a]H)(H)	123.1780	0.981	2	123.1780	0.963	2	123.1780	0.963	2	120.5217	5.510	23	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C(C[5a]N[5a]S[5a])(CCH)(O)	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>}	C(C[5a]N[5a]S[5a])(CCH)(O)	119.3255	1.767	2	119.3255	3.123	2	119.3255	3.123	2	120.5217	5.510	23	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:3:2:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	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)	C(C[5a]N[5a]S[5a])(CC[6a]H)(CN)	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>}	C(C[5a]N[5a]S[5a])(CC[6a]H)(CN)	120.9377	0.808	6	120.9377	0.653	6	120.6856	0.989	7	120.0479	2.780	11	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:3:2:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	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)	C(C[5a]N[5a]S[5a])(CHN)(CN)	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>}	C(C[5a]N[5a]S[5a])(CHN)(CN)	119.1730	0.000	1	119.1730	0.000	1	120.6856	0.989	7	120.0479	2.780	11	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:3:2:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C-2:	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)	C(C[5a]N[5a]S[5a])(C[5]C[5]N[5])(CN)	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>}	C(C[5a]N[5a]S[5a])(C[5]C[5]N[5])(CN)	117.8567	0.285	3	117.8567	0.081	3	117.8567	0.081	3	120.0479	2.780	11	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:3:2:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C(C[5a]N[5a]S[5a])(CC[6a]H)(CN)	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>}	C(C[5a]N[5a]S[5a])(CC[6a]H)(CN)	122.1580	0.000	1	122.1580	0.000	1	122.1580	0.000	1	120.0479	2.780	11	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-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)	C(C[5a]N[5a]S[5a])2(CC[5a]2)	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>}	C(C[5a]N[5a]S[5a])2(CC[5a]2)	123.1190	3.516	2	123.1190	12.360	2	123.1190	12.360	2	123.1190	12.360	2	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	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)	C(C[5a]N[5a]S[5a])(CCCH)(O)	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>}	C(C[5a]N[5a]S[5a])(CCCH)(O)	117.4520	0.362	2	117.4520	0.131	2	117.3773	0.082	3	119.5595	2.536	11	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	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)	C(C[5a]N[5a]S[5a])(CC[6a]HH)(O)	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>}	C(C[5a]N[5a]S[5a])(CC[6a]HH)(O)	117.2280	0.000	1	117.2280	0.000	1	117.3773	0.082	3	119.5595	2.536	11	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:P-4:H-1:	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)	C(C[5a]N[5a]S[5a])(PO3)(H)	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>}	C(C[5a]N[5a]S[5a])(PO3)(H)	120.9420	0.000	1	120.9420	0.000	1	120.9420	0.000	1	119.5595	2.536	11	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C(C[5a]N[5a]S[5a])(CCHH)(O)	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>}	C(C[5a]N[5a]S[5a])(CCHH)(O)	120.0170	0.120	3	120.0170	0.014	3	120.2971	0.865	7	119.5595	2.536	11	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C(C[5a]N[5a]S[5a])(CC[6]CH)(O)	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>}	C(C[5a]N[5a]S[5a])(CC[6]CH)(O)	118.8140	0.000	1	118.8140	0.000	1	120.2971	0.865	7	119.5595	2.536	11	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCO)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O)	C(C[5a]N[5a]S[5a])(CH3)(O)	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>}	C(C[5a]N[5a]S[5a])(CH3)(O)	121.0717	0.681	3	121.0717	0.464	3	120.2971	0.865	7	119.5595	2.536	11	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	2:2:3:	3:3:	3:4:2:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:N-2:	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C(C[5a]N[5a]S[5a])(CH3)(NN)	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>}	C(C[5a]N[5a]S[5a])(CH3)(NN)	121.0433	0.631	3	121.0433	0.398	3	121.0433	0.398	3	121.0433	0.398	3	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:2:	3:2:1:	C[5a,5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:Cl-1:	C[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])(CClN)	S[5a](C[5a]C[5a,5a]C)(N[5a]C[5a,5a])	C(C[5a]C[5a,5a]S[5a])(NS)(Cl)	C[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])(CClN){1|C<4>,1|N<2>,1|N<3>}	S[5a](C[5a]C[5a,5a]C)(N[5a]C[5a,5a]){1|C<3>,1|N<3>}	C(C[5a]C[5a,5a]S[5a])(NS)(Cl)	122.8480	0.417	3	122.8480	0.174	3	122.8480	0.174	3	123.3364	3.723	8	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:2:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]Cl)(S[5a]N[5a])(CHN)	S[5a](C[5a]C[5a]C)(N[5a]C[5a])	C(C[5a]C[5a]S[5a])(NO)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]N[5a])(CHN){1|Cl<1>}	S[5a](C[5a]C[5a]C)(N[5a]C[5a]){2|Cl<1>}	C(C[5a]C[5a]S[5a])(NO)(H)	125.8770	0.000	1	125.8770	0.000	1	124.9965	1.551	2	123.3364	3.723	8	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:2:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CHN)	S[5a](C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]S[5a])(NO)(H)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CHN)	S[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>}	C(C[5a]C[5a]S[5a])(NO)(H)	124.1160	0.000	1	124.1160	0.000	1	124.9965	1.551	2	123.3364	3.723	8	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:2:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]N[5a])(COO)	S[5a](C[5a]C[5a]C)(N[5a]C[5a])	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]N[5a])(COO){1|C<3>}	S[5a](C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	124.3880	0.229	2	124.3880	0.052	2	124.3880	0.052	2	123.3364	3.723	8	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:2:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:S-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(COS)	S[5a](C[5a]C[5a]C)(N[5a]C[5a])	C(C[5a]C[5a]S[5a])(SC[6a])(O)	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(COS){1|C<3>}	S[5a](C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(SC[6a])(O)	119.3780	0.000	1	119.3780	0.000	1	119.3780	0.000	1	123.3364	3.723	8	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:2:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(CC[6a]O)	S[5a](C[5a]C[5a]C)(N[5a]C[5a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(CC[6a]O){1|S<4>}	S[5a](C[5a]C[5a]C)(N[5a]C[5a]){1|H<1>,1|S<4>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	118.0470	0.000	1	118.0470	0.000	1	118.0470	0.000	1	122.1507	36.832	3	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:2:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	S[5a](C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]S[5a])(NCN)(O)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	S[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>}	C(C[5a]C[5a]S[5a])(NCN)(O)	129.1220	0.000	1	129.1220	0.000	1	124.2025	48.403	2	122.1507	36.832	3	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:2:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	S[5a](C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]S[5a])(NN[5]H)(O)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	S[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>}	C(C[5a]C[5a]S[5a])(NN[5]H)(O)	119.2830	0.000	1	119.2830	0.000	1	124.2025	48.403	2	122.1507	36.832	3	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:2:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]Cl)(S[5a]N[5a])(CC[6a]C)	S[5a](C[5a]C[5a]C)(N[5a]C[5a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]Cl)(S[5a]N[5a])(CC[6a]C){1|Cl<1>}	S[5a](C[5a]C[5a]C)(N[5a]C[5a]){2|Cl<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCH)	124.1140	0.000	1	124.1140	0.000	1	124.1140	0.000	1	124.1140	0.000	1	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a,6]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)	C(C[5a]C[5a,6]S[5a])(H)(O)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHO){1|C<4>,1|H<1>,1|O<2>}	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H){2|O<2>}	C(C[5a]C[5a,6]S[5a])(H)(O)	121.5680	0.000	1	121.5680	0.000	1	121.5680	0.000	1	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CHO)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CHO){2|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(H)(O)	119.4930	0.000	1	119.4930	0.000	1	119.4930	0.000	1	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COO)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,2|S<2>}	C(C[5a]C[5a]S[5a])(O)2	117.7937	0.694	3	117.7937	0.482	3	117.7937	0.482	3	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(CHO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(CHO){4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C(C[5a]C[5a]S[5a])(H)(O)	119.5820	0.000	1	119.5820	0.000	1	119.5820	0.000	1	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(COO){2|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(C[5a]C[5a]S[5a])(O)2	116.3260	0.851	3	116.3260	0.724	3	116.3260	0.724	3	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHH)	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHH){1|C<3>}	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C){1|C<4>,2|S<2>}	C(C[5a]C[5a]S[5a])(H)2	115.1290	0.427	2	115.1290	0.182	2	115.1290	0.182	2	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(H)(O)	117.9830	0.344	2	117.9830	0.118	2	120.9826	2.333	45	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)2{2|C<4>}	C(C[5a]C[5a]S[5a])(H)(O)	118.7150	0.000	1	118.7150	0.000	1	120.9826	2.333	45	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>}	C(C[5a]C[5a]S[5a])(H)(O)	117.2590	0.000	1	118.0220	0.557	3	120.9826	2.333	45	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C(C[5a]C[5a]S[5a])(H)(O)	118.4035	0.490	2	118.0220	0.557	3	120.9826	2.333	45	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(C[5a]C[5a]S[5a])(H)(O)	121.7150	0.713	4	121.3676	0.897	10	120.9826	2.333	45	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(H)(O)	120.9813	1.166	4	121.3676	0.897	10	120.9826	2.333	45	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|N<2>,1|N<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(H)(O)	121.4455	1.175	2	121.3676	0.897	10	120.9826	2.333	45	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(H)(O)	122.0080	0.000	1	121.7223	1.683	3	120.9826	2.333	45	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(H)(O)	121.5795	1.801	2	121.7223	1.683	3	120.9826	2.333	45	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C(C[5a]C[5a]S[5a])(H)(O)	120.0940	0.961	3	120.0940	0.923	3	120.9826	2.333	45	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(H)(O)	121.4087	1.177	6	121.1822	1.473	11	120.9826	2.333	45	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(H)(O)	120.9104	1.335	5	121.1822	1.473	11	120.9826	2.333	45	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(H)(O)	122.0291	0.841	10	122.0291	0.707	10	120.9826	2.333	45	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CHO){1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>}	C(C[5a]C[5a]S[5a])(H)(O)	121.2600	0.000	1	121.2600	0.000	1	120.9826	2.333	45	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHO){1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	C(C[5a]C[5a]S[5a])(H)(O)	121.7900	0.000	1	121.7900	0.000	1	120.9826	2.333	45	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(N)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<2>,1|H<1>}	C(C[5a]C[5a]S[5a])(N)(O)	121.0720	0.000	1	121.0720	0.000	1	121.0720	0.000	1	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(O)2	117.5520	0.000	1	117.5520	0.000	1	120.1387	2.083	22	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(COO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Cl<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(O)2	117.8680	0.000	1	117.8680	0.000	1	120.1387	2.083	22	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(O)2	120.2857	1.388	3	120.2857	1.927	3	120.1387	2.083	22	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C(C[5a]C[5a]S[5a])(O)2	118.6840	0.000	1	118.6840	0.000	1	120.1387	2.083	22	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(O)2	120.4989	1.301	15	120.5057	1.580	16	120.1387	2.083	22	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(O)2	120.6080	0.000	1	120.5057	1.580	16	120.1387	2.083	22	120.2734	3.763	79	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a,6]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)	C(C[5a]C[5a,6]S[5a])(NC[5a])(H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHN){1|C<4>,1|H<1>,1|O<2>}	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H){2|O<2>}	C(C[5a]C[5a,6]S[5a])(NC[5a])(H)	120.1900	0.000	1	120.1900	0.000	1	120.1900	0.000	1	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a,6]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)	C(C[5a]C[5a,6]S[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(COO){1|C<3>,1|H<1>,1|O<2>}	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H){2|O<2>}	C(C[5a]C[5a,6]S[5a])(OC)(O)	122.6840	0.000	1	122.6840	0.000	1	122.6840	0.000	1	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(COO)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(COO){1|C<3>,1|S<4>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,1|S<2>,1|S<4>}	C(C[5a]C[5a]S[5a])(OC)(O)	121.1830	0.000	1	121.1830	0.000	1	121.7390	0.618	2	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(COO)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(COO){1|C<3>,1|S<4>}	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C){1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	122.2950	0.000	1	122.2950	0.000	1	121.7390	0.618	2	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CHN)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CHN){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(NC)(H)	120.4905	1.138	12	120.4905	1.294	12	120.4905	1.294	12	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(COO)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	116.3727	2.569	8	116.3727	6.600	8	116.7536	5.165	11	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COO)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OCo)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,2|S<2>}	C(C[5a]C[5a]S[5a])(OCo)(O)	117.4915	0.855	2	117.4915	0.731	2	116.7536	5.165	11	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]N)(S[5a]C[5a,5a])(COO)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]N)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	118.3250	0.000	1	118.3250	0.000	1	116.7536	5.165	11	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO)	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO){1|C<3>,1|C<4>}	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(C[5a]C[5a]S[5a])(OC)(O)	121.7913	0.235	3	121.7913	0.055	3	121.8212	0.040	4	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO)	S[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO){1|C<4>,1|N<3>}	S[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	121.9110	0.000	1	121.9110	0.000	1	121.8212	0.040	4	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN){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(C[5a]C[5a]S[5a])(NC)(H)	120.0750	0.000	1	120.0750	0.000	1	120.7745	0.979	2	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN){2|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(C[5a]C[5a]S[5a])(NC[6a])(H)	121.4740	0.000	1	121.4740	0.000	1	120.7745	0.979	2	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO){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(C[5a]C[5a]S[5a])(OC)(O)	119.1770	0.000	1	119.1770	0.000	1	120.4819	4.306	15	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	118.8750	0.000	1	118.8750	0.000	1	120.4819	4.306	15	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OMn)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(OMn)(O)	118.3080	0.781	2	118.3080	0.609	2	120.4819	4.306	15	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){2|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(C[5a]C[5a]S[5a])(OC)(O)	118.6620	0.000	1	118.6620	0.000	1	120.4819	4.306	15	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	119.3455	3.409	2	119.3455	11.621	2	120.4819	4.306	15	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(OH)(O)	121.1500	0.000	1	121.1500	0.000	1	120.4819	4.306	15	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO){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(C[5a]C[5a]S[5a])(OC)(O)	123.2850	0.000	1	123.2850	0.000	1	120.4819	4.306	15	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	121.1340	0.563	4	121.1340	0.317	4	120.4819	4.306	15	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO){2|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(C[5a]C[5a]S[5a])(OC)(O)	123.1180	1.889	2	123.1180	3.570	2	120.4819	4.306	15	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(NC)(H)	120.6425	0.354	2	120.6425	0.126	2	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(NO)(H)	123.3950	0.000	1	123.3950	0.000	1	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(NC[5a])(H)	122.2295	0.961	2	122.2295	0.923	2	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(NN)(H)	121.4570	0.283	2	121.4570	0.080	2	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NC)(H)	121.9108	1.032	10	121.9108	1.064	10	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NC[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NC[5])(H)	122.9870	0.000	1	122.9870	0.000	1	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NC[5a])(H)	121.8029	0.589	11	121.8029	0.347	11	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NC[6])(H)	121.6970	0.000	1	121.6970	0.000	1	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a])(H)	121.7242	1.148	15	121.7242	1.318	15	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(NN)(H)	121.4653	1.137	3	122.1317	0.915	34	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NN)(H)	122.1962	0.934	31	122.1317	0.915	34	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NN[5])(H)	122.2263	0.721	3	122.2263	0.520	3	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NN[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NN[6a])(H)	123.6550	0.000	1	123.6550	0.000	1	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a])(H)	120.9395	1.047	10	120.9395	1.096	10	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C(C[5a]C[5a]S[5a])(NN[5])(H)	119.7210	0.000	1	119.7210	0.000	1	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(NC)(H)	121.2308	0.240	5	121.3064	0.056	7	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(NC)(H)	121.4955	0.080	2	121.3064	0.056	7	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(NC[5a])(H)	122.2210	0.315	2	122.3903	0.972	4	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(NC[5a])(H)	122.5595	1.644	2	122.3903	0.972	4	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(NC[6])(H)	119.3060	0.356	2	119.3060	0.127	2	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<2>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a])(H)	121.0830	0.000	1	120.8014	0.315	8	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a])(H)	120.4588	0.460	4	120.8014	0.315	8	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a])(H)	121.1643	0.559	3	120.8014	0.315	8	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(NN)(H)	120.8894	1.100	5	121.6159	1.934	8	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(NN)(H)	122.8267	0.913	3	121.6159	1.934	8	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(NN[5])(H)	121.8940	0.000	1	121.8940	0.000	1	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Cl<1>,1|H<1>}	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(NC)(H)	119.7480	0.000	1	119.7480	0.000	1	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Cl<1>,1|H<1>}	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(NC[5a])(H)	121.5390	1.540	2	121.5390	2.372	2	121.6917	1.181	127	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NC)(O)	121.2980	0.000	1	121.2980	0.000	1	121.9735	11.400	6	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NN)(O)	122.3673	4.820	3	122.3673	23.230	3	121.9735	11.400	6	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NC[6a])(O)	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Se<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a])(O)	123.8990	0.000	1	123.8990	0.000	1	121.9735	11.400	6	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:O-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C(C[5a]C[5a]S[5a])(NC[6a])(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO){1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|O<2>}	C(C[5a]C[5a]S[5a])(NC[6a])(O)	119.5420	0.000	1	119.5420	0.000	1	121.9735	11.400	6	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	120.1550	0.000	1	120.1550	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(OH)(O)	119.9940	0.000	1	119.9940	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){1|C<2>,1|S<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S){1|Br<1>,1|C<2>}	C(C[5a]C[5a]S[5a])(OC)(O)	119.4800	0.000	1	119.4800	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	123.1970	0.000	1	123.1970	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]I)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<2>,1|I<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]I){1|C<2>,1|C<4>}	C(C[5a]C[5a]S[5a])(OC)(O)	119.1650	0.000	1	119.1650	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<2>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<4>}	C(C[5a]C[5a]S[5a])(OC)(O)	119.0305	0.346	2	118.4031	1.130	10	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C(C[5a]C[5a]S[5a])(OC)(O)	119.0160	0.481	3	118.4031	1.130	10	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C(C[5a]C[5a]S[5a])(OC)(O)	117.6577	0.154	3	118.4031	1.130	10	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	117.9745	2.365	2	118.4031	1.130	10	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|S<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S){1|C<3>,1|C<4>}	C(C[5a]C[5a]S[5a])(OC)(O)	118.3570	0.000	1	118.3570	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<2>,1|C<3>}	S[5a](C[5a]C[5a]C)2{2|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	122.3000	0.000	1	122.3000	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(COO){2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	121.4440	0.000	1	121.4440	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(COO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Cl<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(OH)(O)	120.1990	0.424	2	120.1990	0.180	2	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	122.3270	0.000	1	122.3270	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(OH)(O)	123.3570	0.000	1	123.3570	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	121.2080	2.283	3	121.2080	5.212	3	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(ONi)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(ONi)(O)	122.3100	0.102	2	122.3100	0.010	2	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	121.7730	0.000	1	119.7983	7.406	3	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|O<2>}	S[5a](C[5a]C[5a]C)2{1|H<1>,1|O<2>}	C(C[5a]C[5a]S[5a])(OC)(O)	118.8110	2.994	2	119.7983	7.406	3	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(OH)(O)	121.4326	2.452	5	120.8879	5.915	12	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(OH)(O)	120.7202	2.699	6	120.8879	5.915	12	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(OH)(O)	119.1710	0.000	1	120.8879	5.915	12	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(OMn)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(OMn)(O)	120.5490	0.000	1	120.5490	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	120.2060	1.884	2	120.2060	3.548	2	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Cl<1>,1|H<1>}	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	118.6280	0.000	1	118.6280	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Cl<1>,1|H<1>}	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(OH)(O)	121.8340	0.000	1	121.8340	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]Pd)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Br<1>,1|Pd<4>}	S[5a](C[5a]C[5a]Pd)(C[5a]C[5a]C){1|Br<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	123.7330	0.000	1	123.7330	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	C(C[5a]C[5a]S[5a])(OC)(O)	123.1560	0.000	1	123.4795	0.209	2	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C(C[5a]C[5a]S[5a])(OC)(O)	123.8030	0.000	1	123.4795	0.209	2	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|N<4>}	C(C[5a]C[5a]S[5a])(OC)(O)	122.9320	0.000	1	123.0453	0.162	3	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	123.1020	0.552	2	123.0453	0.162	3	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|N<3>}	C(C[5a]C[5a]S[5a])(OH)(O)	122.1000	0.000	1	122.1000	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<2>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	122.0290	0.000	1	121.3823	0.725	3	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|H<1>,1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	121.0590	0.907	2	121.3823	0.725	3	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)2{1|C<3>,1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	122.9010	0.000	1	122.9010	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N[6])(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N[6])(S[5a]C[5a])(COO){1|C<3>,3|C<4>}	S[5a](C[5a]C[5a]C)2{1|C<3>,1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	119.0950	0.000	1	119.0950	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{1|H<1>,1|O<2>}	C(C[5a]C[5a]S[5a])(OC)(O)	124.3685	0.514	2	123.8752	0.406	6	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO){1|C<3>,1|O<2>}	S[5a](C[5a]C[5a]C)2{2|O<2>}	C(C[5a]C[5a]S[5a])(OC)(O)	123.6285	0.588	4	123.8752	0.406	6	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]2)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO){1|N<3>,2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]2){3|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	119.8300	0.000	1	119.8300	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO){1|N<3>,2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	115.3850	0.031	2	115.3850	0.001	2	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(COO){1|O<1>,2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O){1|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	115.5530	0.000	1	115.5530	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(COO)	S[5a](C[5a]N[5a]Pd)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(COO){1|Pd<4>}	S[5a](C[5a]N[5a]Pd)(C[5a]C[5a]C){1|Br<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	121.5410	0.000	1	121.5410	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]2)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]2){3|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	123.7010	0.000	1	123.7010	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<4>}	C(C[5a]C[5a]S[5a])(OH)(O)	120.6570	0.062	2	120.6570	0.004	2	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	122.0920	1.484	2	119.1586	12.730	9	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	C(C[5a]C[5a]S[5a])(OC)(O)	118.3204	3.594	7	119.1586	12.730	9	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|N<2>}	C(C[5a]C[5a]S[5a])(OC)(O)	121.7790	0.000	1	121.7790	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){1|C<4>,1|N<2>,1|S<2>}	C(C[5a]C[5a]S[5a])(OH)(O)	121.0290	0.614	2	121.0290	0.377	2	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	119.9392	2.615	5	119.9392	6.840	5	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C(C[5a]C[5a]S[5a])(OH)(O)	119.1980	2.863	8	119.1980	8.198	8	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|H<1>}	C(C[5a]C[5a]S[5a])(OH)(O)	120.7280	0.000	1	120.7280	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	122.6745	1.265	2	122.6745	1.600	2	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|O<2>}	C(C[5a]C[5a]S[5a])(OC)(O)	118.0830	0.000	1	118.0830	0.000	1	120.5064	6.481	102	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COS)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(SCu)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COS){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(SCu)(O)	124.3630	0.000	1	124.3630	0.000	1	124.3630	0.000	1	120.9694	4.606	284	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCC)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCC){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(CN)2	116.9380	0.000	1	116.9380	0.000	1	119.1068	2.400	5	120.8803	2.691	29	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C(C[5a]C[5a]S[5a])(CN)2	119.9895	1.146	2	119.9895	1.314	2	119.1068	2.400	5	120.8803	2.691	29	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(CN)2	119.3085	1.394	2	119.3085	1.942	2	119.1068	2.400	5	120.8803	2.691	29	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC){2|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(C[5a]C[5a]S[5a])(CN)2	120.6750	0.000	1	120.6750	0.000	1	120.6750	0.000	1	120.8803	2.691	29	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C(C[5a]C[5a]S[5a])(CN)2	119.5580	0.793	2	119.5713	0.315	3	121.5289	2.433	15	120.8803	2.691	29	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CN)2	119.5980	0.000	1	119.5713	0.315	3	121.5289	2.433	15	120.8803	2.691	29	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CN)2	118.6370	0.000	1	118.6370	0.000	1	121.5289	2.433	15	120.8803	2.691	29	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C(C[5a]C[5a]S[5a])(CN)2	123.2905	0.384	2	122.3757	0.569	8	121.5289	2.433	15	120.8803	2.691	29	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(CN)2	121.3980	0.072	2	122.3757	0.569	8	121.5289	2.433	15	120.8803	2.691	29	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(CN)2	122.4073	0.284	4	122.3757	0.569	8	121.5289	2.433	15	120.8803	2.691	29	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(CN)2	121.7800	0.000	1	122.1923	1.267	3	121.5289	2.433	15	120.8803	2.691	29	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,1|S<4>,2|H<1>}	C(C[5a]C[5a]S[5a])(CN)2	122.3985	1.510	2	122.1923	1.267	3	121.5289	2.433	15	120.8803	2.691	29	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(NS)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(NS)2	119.8620	0.000	1	119.8620	0.000	1	119.8620	0.000	1	120.8803	2.691	29	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:O-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NC)(OC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(NC)(OC)	119.7455	0.042	2	119.7455	0.002	2	119.7455	0.002	2	120.8803	2.691	29	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(OCu)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(OCu)(NN)	122.5670	0.000	1	122.5670	0.000	1	121.6778	1.045	4	120.8803	2.691	29	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(OSn)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(OSn)(NN)	120.3750	0.000	1	120.3750	0.000	1	121.6778	1.045	4	120.8803	2.691	29	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(OZn)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(OZn)(NN)	121.8845	0.750	2	121.8845	0.563	2	121.6778	1.045	4	120.8803	2.691	29	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:2:	N[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:C-2:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C(C[5a]N[5a]S[5a])(CN)2	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCC){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<3>,1|O<1>}	C(C[5a]N[5a]S[5a])(CN)2	120.3230	0.000	1	120.3230	0.000	1	120.3230	0.000	1	120.8803	2.691	29	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:2:4:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NC[6a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a])(CH3)	120.3390	0.000	1	120.3390	0.000	1	120.3390	0.000	1	120.3390	0.000	1	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a,5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,5a]N[5a,5a]N[5a])(S[5a]C[5a])(CC[5a]H)	S[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]S)	C(C[5a]C[5a,5a]S[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a,5a]N[5a,5a]N[5a])(S[5a]C[5a])(CC[5a]H){1|S<1>,2|C<3>}	S[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]S){1|C<3>,1|N<2>}	C(C[5a]C[5a,5a]S[5a])(C[5a]C[5a]O[5a])(H)	126.5530	0.000	1	126.5530	0.000	1	126.5530	0.000	1	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a,6]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)	C(C[5a]C[5a,6]S[5a])(CC[6a]H)(H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCH){1|C<4>,1|H<1>,1|O<2>}	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H){2|O<2>}	C(C[5a]C[5a,6]S[5a])(CC[6a]H)(H)	124.8040	0.000	1	124.8040	0.000	1	124.8040	0.000	1	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(CC[6a]H)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)	C(C[5a]C[5a,6a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(CC[6a]H){1|H<1>,3|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(C[5a]C[5a,6a]S[5a])(C[6a]C[6a]2)(H)	126.0173	0.190	3	126.0173	0.036	3	126.0173	0.036	3	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a,6a]C)2	C(C[5a]C[5a,6a]S[5a])(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCH){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a,6a]C)2{2|C<3>}	C(C[5a]C[5a,6a]S[5a])(COO)(H)	124.6205	0.257	2	124.6205	0.066	2	124.6205	0.066	2	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CC[5]H)	S[5a](C[5a]C[5a,6a]C)2	C(C[5a]C[5a,6a]S[5a])(C[5]N[5]O[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CC[5]H){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a,6a]C)2{2|C<3>}	C(C[5a]C[5a,6a]S[5a])(C[5]N[5]O[5])(H)	125.0950	0.688	4	125.0950	0.473	4	125.0950	0.473	4	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CC[6a]H)	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]S)	C(C[5a]C[5a,6a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CC[6a]H){1|H<1>,1|S<1>,2|C<3>}	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]S){2|C<3>}	C(C[5a]C[5a,6a]S[5a])(C[6a]C[6a]2)(H)	126.3570	0.000	1	126.3570	0.000	1	126.3570	0.000	1	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CN[5]O)	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)	C(C[5a]C[5a,6a]S[5a])(N[5]C[5]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CN[5]O){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H){2|C<3>}	C(C[5a]C[5a,6a]S[5a])(N[5]C[5]2)(O)	115.6510	0.000	1	115.6510	0.000	1	115.6510	0.000	1	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH){1|C<3>,1|C<4>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	121.5485	1.991	6	121.5485	3.965	6	122.3147	7.414	7	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH)	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH){1|Si<4>,1|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>}	C(C[5a]C[5a]S[5a])(CCC)(H)	126.9120	0.000	1	126.9120	0.000	1	122.3147	7.414	7	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CC[5]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CC[5]H){1|C<3>,1|C<4>}	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	129.0796	0.160	5	129.0796	0.026	5	129.0796	0.026	5	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCH)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){2|Br<1>,1|C<3>,1|S<2>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	121.2893	0.102	3	121.2893	0.010	3	121.8468	2.767	9	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	120.6300	0.000	1	120.6300	0.000	1	121.8468	2.767	9	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CCC)(H)	124.7030	0.356	2	124.7030	0.127	2	121.8468	2.767	9	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	120.5660	0.000	1	120.5660	0.000	1	121.8468	2.767	9	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	121.0755	0.657	2	121.0755	0.432	2	121.8468	2.767	9	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[5]H)	S[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[5]H){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	128.2202	0.831	4	128.2202	0.690	4	128.2202	0.690	4	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(CC[5a]O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(CC[5a]O){1|S<2>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){3|C<3>}	C(C[5a]C[5a]S[5a])2(O)	117.0802	0.531	8	117.0802	0.282	8	116.6180	2.170	9	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CC[5a]O)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CC[5a]O){1|N<3>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C(C[5a]C[5a]S[5a])2(O)	112.9200	0.000	1	112.9200	0.000	1	116.6180	2.170	9	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]H){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	126.7950	0.057	2	126.7950	0.003	2	127.4437	0.906	7	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C){1|O<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	128.3640	0.430	2	127.7032	1.063	5	127.4437	0.906	7	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H){2|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C){1|C<3>,1|N<2>,1|O<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	127.2627	1.143	3	127.7032	1.063	5	127.4437	0.906	7	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CC[6a]O)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CC[6a]O){1|N<3>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	114.1070	1.465	2	114.1070	2.147	2	115.5588	4.943	11	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,2|S<2>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	114.3634	1.162	5	114.3634	1.350	5	115.5588	4.943	11	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	118.2700	0.000	1	118.2700	0.000	1	115.5588	4.943	11	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	116.2170	0.000	1	116.2170	0.000	1	115.5588	4.943	11	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	118.3145	2.749	2	118.3145	7.554	2	115.5588	4.943	11	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CNO)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(NCC)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CNO){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(NCC)(O)	112.0545	0.868	2	112.0545	0.753	2	112.0545	0.753	2	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C){1|O<1>,2|C<3>}	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(H)	128.7920	0.000	1	128.7920	0.000	1	128.7920	0.000	1	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CCH)	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CCH){1|C<4>,1|N<2>}	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>}	C(C[5a]C[5a]S[5a])(COO)(H)	125.8760	0.000	1	125.8760	0.000	1	125.8760	0.000	1	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[5a]H)	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[5a]H){1|C<4>,1|N<2>}	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	126.9260	0.000	1	126.9260	0.000	1	126.9260	0.000	1	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|C<4>,1|N<2>}	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	129.6578	1.223	19	129.4738	1.529	24	129.4738	1.529	24	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|C<4>,1|N<2>}	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|O<1>,2|C<4>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	129.6335	0.941	2	129.4738	1.529	24	129.4738	1.529	24	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|C<4>,1|N<3>}	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|Co<5>,1|O<1>,2|C<4>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	128.4180	0.000	1	129.4738	1.529	24	129.4738	1.529	24	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|N<2>,1|N<3>}	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|C<4>,1|N<3>,1|O<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	128.0940	1.321	2	129.4738	1.529	24	129.4738	1.529	24	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6]H)(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]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	117.7130	0.000	1	117.1817	0.257	3	117.1817	0.257	3	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O){2|C<3>}	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	116.9160	0.300	2	117.1817	0.257	3	117.1817	0.257	3	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	121.2940	0.000	1	121.2940	0.000	1	123.9373	3.441	6	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH){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(C[5a]C[5a]S[5a])(CCC)(H)	125.6740	0.000	1	125.6740	0.000	1	123.9373	3.441	6	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH){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(C[5a]C[5a]S[5a])(CC[6a]C)(H)	124.1640	1.527	4	124.1640	2.333	4	123.9373	3.441	6	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[5a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[5a]O){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(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(O)	123.8480	0.000	1	123.8480	0.000	1	120.8425	24.545	4	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]O){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(C[5a]C[5a]S[5a])2(O)	119.8407	5.549	3	119.8407	30.795	3	120.8425	24.545	4	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[6a]O){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(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	114.7214	1.221	5	114.7214	1.492	5	114.8543	2.956	8	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CC[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CC[6a]O){1|Fe<10>,2|C<3>,2|C<4>}	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(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	112.0190	0.000	1	112.0190	0.000	1	114.8543	2.956	8	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CC[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CC[6a]O){4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	116.1170	0.000	1	116.1170	0.000	1	114.8543	2.956	8	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[6a]O){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(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	117.0910	0.000	1	117.0910	0.000	1	114.8543	2.956	8	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S-1:	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]S)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(S)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]S){2|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(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(S)	122.4935	0.446	2	122.4935	0.199	2	122.4935	0.199	2	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(CNO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(CNO){2|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(C[5a]C[5a]S[5a])(NC[6a]C)(O)	118.5230	0.536	2	118.5230	0.287	2	120.6947	9.510	8	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C(C[5a]C[5a]S[5a])(NCH)(O)	118.9445	5.919	2	118.9445	35.037	2	120.6947	9.510	8	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	122.7637	0.288	3	122.7637	0.083	3	120.6947	9.510	8	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(NHH)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C(C[5a]C[5a]S[5a])(NHH)(O)	122.3320	0.000	1	122.3320	0.000	1	120.6947	9.510	8	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[5]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[5]O){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(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	112.7965	0.462	2	112.7965	0.213	2	112.7965	0.213	2	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(CC[5x3,5x5,20x6]C)(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(CC[5x3,5x5,20x6]C)(C[5a]C[5a]S[5a])(H)	125.6190	0.000	1	125.6190	0.000	1	125.6190	0.000	1	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]S[5a])(H)	127.9940	0.000	1	127.9940	0.000	1	126.1063	3.129	3	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5]C[5,6a]O[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	C(C[5]C[5,6a]O[5])(C[5a]C[5a]S[5a])(H)	124.4870	0.000	1	124.4870	0.000	1	126.1063	3.129	3	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	S[5a](C[5a]C[5a]C)2	C(C[5]C[5,6a]C[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]S[5a])(H)	125.8380	0.000	1	125.8380	0.000	1	126.1063	3.129	3	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:F-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCF)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]F)(F)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCF){1|Si<4>,1|O<2>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C){1|H<1>,1|O<2>}	C(C[5a]C[5a]S[5a])(CC[5a]F)(F)	124.0490	0.000	1	124.0490	0.000	1	124.0490	0.000	1	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]B)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]B)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|B<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	117.8140	0.000	1	117.8140	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(H)	124.4400	0.941	3	124.4400	0.886	3	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(H)	121.6380	0.427	2	121.6334	0.535	9	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(H)	121.6321	0.827	7	121.6334	0.535	9	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|C<4>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	121.8960	0.000	1	123.2347	1.379	3	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<2>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	123.9040	0.266	2	123.2347	1.379	3	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<2>,1|C<4>}	S[5a](C[5a]C[5a]C)2{2|C<4>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	123.5945	0.243	2	121.6157	2.642	6	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)2{2|C<4>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	120.6262	0.684	4	121.6157	2.642	6	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|O<2>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<2>,1|O<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(CCC)(H)	125.8645	0.941	2	125.8645	0.886	2	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCH){1|C<4>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	120.3470	0.000	1	120.3470	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH){1|Cl<1>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|Cl<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	122.4820	0.000	1	122.4820	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH){1|C<2>,1|N<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|Cl<1>,1|C<2>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	122.3790	0.000	1	122.3790	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[3x3,4,3x5,14x6]C[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<5>,1|H<1>}	S[5a](C[5a]C[3x3,4,3x5,14x6]C[5a])(C[5a]C[5a]C){2|H<1>,4|B<6>}	C(C[5a]C[5a]S[5a])(CCC)(H)	124.9515	0.091	2	124.9515	0.008	2	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(H)	125.4960	0.233	2	125.4960	0.054	2	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(H)	119.9060	0.000	1	119.9060	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	124.6470	0.000	1	124.6470	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	123.2280	0.000	1	123.2280	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(H)	125.1585	0.546	4	125.1585	0.298	4	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(H)	123.5060	0.673	4	123.5060	0.454	4	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	120.7330	0.000	1	120.7330	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	124.9520	0.000	1	124.9520	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CBr2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CBr2)(H)	126.1040	0.000	1	126.1040	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(H)	126.0215	0.862	4	126.0215	0.743	4	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(H)	123.0678	0.829	10	123.0678	0.688	10	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CCN)(H)	125.5693	0.668	6	125.5693	0.446	6	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCS)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CCS)(H)	126.2140	0.454	2	126.2140	0.206	2	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	123.7640	0.000	1	123.7640	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	123.5306	0.796	7	123.5306	0.633	7	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	126.9605	0.428	2	126.9605	0.183	2	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	126.5625	0.523	4	126.5625	0.273	4	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	121.1443	0.507	3	122.7556	4.646	9	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	123.5612	2.235	6	122.7556	4.646	9	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CHN)(H)	122.6630	0.253	2	122.6630	0.064	2	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(H)	123.1798	0.583	5	123.1798	0.340	5	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	123.1118	1.023	4	123.1118	1.046	4	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<2>,1|N<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	121.8350	0.720	2	121.8350	0.518	2	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	122.9960	1.273	4	122.9960	1.620	4	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	119.1010	0.000	1	119.1010	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|S<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	121.5280	0.000	1	121.5280	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(H)	126.0484	0.780	5	124.7177	11.111	6	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(H)	118.0640	0.000	1	124.7177	11.111	6	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|C<4>}	S[5a](C[5a]C[5a]C)2{1|Br<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(H)	122.2930	0.000	1	122.0307	2.606	4	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(H)	121.2560	2.212	2	122.0307	2.606	4	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(H)	123.3180	0.000	1	122.0307	2.606	4	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<2>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	122.0890	0.000	1	121.4946	2.836	5	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	120.1275	2.073	2	121.4946	2.836	5	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	123.1420	0.000	1	121.4946	2.836	5	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|O<2>}	S[5a](C[5a]C[5a]C)2{1|H<1>,1|O<2>}	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	121.9870	0.000	1	121.4946	2.836	5	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<2>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	122.5705	0.190	2	125.9102	9.565	27	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	126.9429	3.089	19	125.9102	9.565	27	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	123.7532	1.132	6	125.9102	9.565	27	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	125.9885	0.284	2	125.9885	0.080	2	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	122.1955	1.392	2	122.6211	0.420	8	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	123.2060	0.000	1	122.6211	0.420	8	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	122.7390	0.000	1	122.6211	0.420	8	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	122.6582	0.304	4	122.6211	0.420	8	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CRuH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CRuH)(H)	121.3316	1.830	8	121.3316	3.351	8	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|O<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(H)	124.8850	0.000	1	125.9122	0.548	9	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(H)	126.0406	0.676	8	125.9122	0.548	9	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]C)(H)	124.7000	0.000	1	124.7000	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|O<2>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	124.5772	0.075	4	124.5772	0.006	4	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{1|H<1>,1|O<2>}	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	126.3470	0.000	1	126.3470	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|O<2>}	S[5a](C[5a]C[5a]C)2{2|O<2>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	122.8435	0.600	2	122.8435	0.360	2	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]Ru)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCP)(H)	C[5a](C[5a]C[5a]Ru)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Ru<6>,1|H<1>}	C(C[5a]C[5a]S[5a])(CCP)(H)	119.6060	0.000	1	119.6060	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH){1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>}	C(C[5a]C[5a]S[5a])(CCH)(H)	123.1850	0.000	1	123.1850	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH){1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	123.8400	0.252	2	123.8400	0.063	2	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH){1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(H)	124.1240	0.000	1	124.1240	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CCH)(H)	122.4220	0.000	1	122.4220	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<4>,1|O<1>}	C(C[5a]C[5a]S[5a])(COO)(H)	126.6580	0.000	1	127.3113	1.275	3	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<3>,1|O<1>}	C(C[5a]C[5a]S[5a])(COO)(H)	127.6380	1.382	2	127.3113	1.275	3	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|N<2>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	C(C[5a]C[5a]S[5a])(CCH)(H)	126.0570	0.000	1	126.0570	0.000	1	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|N<2>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	C(C[5a]C[5a]S[5a])(COO)(H)	127.0006	0.597	7	127.0440	0.369	9	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<4>,1|N<2>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>,1|O<1>}	C(C[5a]C[5a]S[5a])(COO)(H)	127.8110	0.000	1	127.0440	0.369	9	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){2|N<2>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|N<2>,1|O<1>}	C(C[5a]C[5a]S[5a])(COO)(H)	126.5810	0.000	1	127.0440	0.369	9	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<4>,1|S<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|C<4>,1|O<1>}	C(C[5a]C[5a]S[5a])(CCC)(H)	130.2141	0.442	13	130.2141	0.196	13	124.3937	7.800	218	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(O)	114.2901	0.727	20	114.2901	0.529	20	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	123.6370	0.000	1	123.6370	0.000	1	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){1|Si<4>,1|H<1>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C){1|Br<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	119.0275	0.078	6	119.0275	0.006	6	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(O)	121.9095	0.499	2	121.9095	0.249	2	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	123.5260	0.000	1	123.5260	0.000	1	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){1|C<3>,1|N<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C(C[5a]C[5a]S[5a])(CCH)(O)	120.0820	0.000	1	120.0820	0.000	1	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCO){1|N<3>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|C<3>}	C(C[5a]C[5a]S[5a])(CCH)(O)	113.3890	0.000	1	113.3890	0.000	1	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(O)	117.9248	0.702	9	117.9248	0.492	9	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	125.3990	1.068	2	125.3990	1.140	2	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(O)	120.1810	0.017	2	120.1810	0.000	2	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(O)	118.4434	0.576	20	118.4434	0.331	20	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCS)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CCS)(O)	120.2695	1.289	2	120.2695	1.662	2	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[5]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5]H)(O)	118.9835	0.305	2	118.9835	0.093	2	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(O)	118.2280	0.000	1	118.2280	0.000	1	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	126.4860	0.000	1	126.4860	0.000	1	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[6]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6]C)(O)	118.1030	0.000	1	118.1030	0.000	1	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[6a]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]C)(O)	116.0830	0.602	2	116.0830	0.363	2	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CHP)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CHP)(O)	117.3170	0.000	1	117.3170	0.000	1	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CNO)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CNO)(O)	124.6050	0.000	1	124.6050	0.000	1	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CN[5]Se)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CN[5]Se)(O)	118.8000	0.000	1	118.8000	0.000	1	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]I)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|H<1>,1|I<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]I){2|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(O)	118.3570	0.573	2	118.3570	0.328	2	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Cl<1>,1|H<1>}	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(O)	117.5968	0.355	6	117.5968	0.126	6	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Si<4>,1|H<1>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	117.6505	0.400	2	117.6505	0.160	2	117.9032	7.966	87	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	127.6470	0.110	2	127.6470	0.012	2	125.7153	12.648	17	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(H)	124.8389	1.799	7	124.8389	3.238	7	125.7153	12.648	17	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	129.9550	0.000	1	129.9550	0.000	1	125.7153	12.648	17	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(C[5]C[5,6a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5,6a]2)(H)	118.2310	0.000	1	118.2310	0.000	1	125.7153	12.648	17	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	130.2310	0.000	1	130.2310	0.000	1	125.7153	12.648	17	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	125.9154	4.345	5	125.9154	18.875	5	125.7153	12.648	17	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(O)	114.7790	0.000	1	114.7790	0.000	1	115.6685	1.582	2	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(C[5]C[5]S[5])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]S[5])(O)	116.5580	0.000	1	116.5580	0.000	1	115.6685	1.582	2	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])2(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]H){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])2(H)	124.9540	0.000	1	124.9540	0.000	1	127.1917	3.985	3	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H){1|H<1>,1|S<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|H<1>,1|O<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	127.8310	0.000	1	127.8310	0.000	1	127.1917	3.985	3	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	C(C[5a]C[5a]S[5a])2(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H){1|C<4>,1|S<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|C<4>,1|O<1>}	C(C[5a]C[5a]S[5a])2(H)	128.7900	0.000	1	128.7900	0.000	1	127.1917	3.985	3	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[5a]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[5a]O){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	120.8670	0.000	1	120.8670	0.000	1	117.8231	4.353	17	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[5a]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[5a]O){2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])2(O)	113.2510	0.354	2	113.2510	0.125	2	117.8231	4.353	17	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]S[5a])(O)	118.5350	0.000	1	118.5350	0.000	1	117.8231	4.353	17	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(O)	119.1120	0.000	1	119.1120	0.000	1	117.8231	4.353	17	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	118.0453	1.305	3	118.0453	1.702	3	117.8231	4.353	17	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	118.7276	0.874	5	118.7276	0.763	5	117.8231	4.353	17	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])2(O)	117.5017	1.621	3	117.5017	2.627	3	117.8231	4.353	17	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])2(O)	117.6980	0.000	1	117.6980	0.000	1	117.8231	4.353	17	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[6]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[6]H){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	125.1170	0.281	2	125.1170	0.079	2	126.6355	4.545	19	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CC[6]H)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CC[6]H){1|Br<1>,2|H<1>,2|O<2>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	123.6270	1.643	2	123.6270	2.700	2	126.6355	4.545	19	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	129.7190	0.000	1	129.7190	0.000	1	126.6355	4.545	19	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	125.5605	0.448	4	125.5605	0.201	4	126.6355	4.545	19	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(C[6]C[6,6a]C[6])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6,6a]C[6])(H)	126.1830	0.000	2	126.1830	0.000	2	126.6355	4.545	19	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	126.9660	0.486	3	126.9660	0.236	3	126.6355	4.545	19	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	130.5935	0.581	2	130.5935	0.337	2	126.6355	4.545	19	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|C<2>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	129.5430	0.000	1	127.3913	3.498	3	126.6355	4.545	19	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	126.3155	0.226	2	127.3913	3.498	3	126.6355	4.545	19	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(O)	118.3000	0.000	1	118.3000	0.000	1	118.3000	0.000	1	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[6a]H){1|N<2>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	125.5550	0.000	1	125.5550	0.000	1	129.0681	6.778	31	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]N[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]H){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]N[6a])(H)	116.8420	0.000	1	116.8420	0.000	1	129.0681	6.778	31	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<3>,1|O<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	127.0420	0.004	2	127.0420	0.000	2	129.0681	6.778	31	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<3>,1|N<2>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	128.8810	0.934	3	129.3630	1.147	5	129.0681	6.778	31	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<4>,1|N<2>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>,1|O<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	130.8290	0.000	1	129.3630	1.147	5	129.0681	6.778	31	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|H<1>,1|N<2>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>,1|O<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	129.3430	0.000	1	129.3630	1.147	5	129.0681	6.778	31	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<3>,1|S<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|C<3>,1|O<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	129.5890	1.473	4	129.9006	0.621	22	129.0681	6.778	31	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<4>,1|S<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|C<4>,1|O<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	129.5453	0.742	6	129.9006	0.621	22	129.0681	6.778	31	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|H<1>,1|S<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|H<1>,1|O<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	130.1822	0.391	12	129.9006	0.621	22	129.0681	6.778	31	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CC[6a]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CC[6a]O){1|C<2>,1|N<2>,1|N<3>,1|S<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	116.2160	0.000	1	116.2160	0.000	1	119.6461	11.748	21	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[6a]O)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[6a]O){1|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(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	115.0180	0.000	1	115.0180	0.000	1	119.6461	11.748	21	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	117.1075	0.289	2	117.1075	0.084	2	119.6461	11.748	21	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	119.0577	1.059	7	119.0577	1.122	7	119.6461	11.748	21	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	118.0040	0.000	1	118.0040	0.000	1	119.6461	11.748	21	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O){1|N<3>,1|S<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|N<2>,1|S<4>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	123.9320	0.000	1	123.9320	0.000	1	119.6461	11.748	21	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O){1|C<2>,1|S<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S){1|C<2>,1|N<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	124.6370	0.000	1	124.6370	0.000	1	119.6461	11.748	21	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]O)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]O){1|N<3>,2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	115.3540	0.000	1	115.3540	0.000	1	119.6461	11.748	21	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]O)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]O){1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	120.4977	3.618	3	120.4977	13.092	3	119.6461	11.748	21	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]O)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]O){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	118.0240	0.000	1	118.0240	0.000	1	119.6461	11.748	21	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CC[6a]O)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CC[6a]O){1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|N<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	126.1355	0.200	2	126.1355	0.040	2	119.6461	11.748	21	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NCoN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NCoN)(H)	125.8940	0.000	1	125.8940	0.000	1	127.1136	8.636	11	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NPdN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NPdN)(H)	127.3560	0.407	2	127.3560	0.166	2	127.1136	8.636	11	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]Ir)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NC[6a]Ir)(H)	C[5a](C[5a]C[5a]Ir)(S[5a]C[5a])(CHN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Ir<8>,1|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a]Ir)(H)	128.0440	0.000	1	128.0440	0.000	1	127.1136	8.636	11	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]Ir)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NIrC)(H)	C[5a](C[5a]C[5a]Ir)(S[5a]C[5a])(CHN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Ir<8>,1|H<1>}	C(C[5a]C[5a]S[5a])(NIrC)(H)	128.7030	0.000	1	128.7030	0.000	1	127.1136	8.636	11	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NC[6a]Cu)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|O<2>}	C(C[5a]C[5a]S[5a])(NC[6a]Cu)(H)	121.8235	0.551	2	121.8235	0.303	2	127.1136	8.636	11	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]Rh)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NC[6a]Rh)(H)	C[5a](C[5a]C[5a]Rh)(S[5a]C[5a])(CHN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Rh<8>,1|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a]Rh)(H)	127.8550	0.000	1	127.8550	0.000	1	127.1136	8.636	11	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]Rh)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NRhC)(H)	C[5a](C[5a]C[5a]Rh)(S[5a]C[5a])(CHN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Rh<8>,1|H<1>}	C(C[5a]C[5a]S[5a])(NRhC)(H)	128.4460	0.000	1	128.4460	0.000	1	127.1136	8.636	11	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]S[5a])(NCC)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CHN){1|H<1>,1|N<2>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>,1|O<1>}	C(C[5a]C[5a]S[5a])(NCC)(H)	130.4745	0.056	2	130.4745	0.003	2	127.1136	8.636	11	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	115.1060	0.000	1	115.1060	0.000	1	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(NHN)(O)	121.5270	0.000	1	121.5270	0.000	1	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NCC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)2{2|C<4>}	C(C[5a]C[5a]S[5a])(NCC)(O)	117.7815	2.350	2	117.7815	5.521	2	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)2{2|C<4>}	C(C[5a]C[5a]S[5a])(NHN)(O)	118.4795	3.703	2	118.4795	13.713	2	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(NCH)(O)	117.2370	0.000	1	117.2370	0.000	1	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){1|C<2>,1|N<3>,2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>}	C(C[5a]C[5a]S[5a])(NCH)(O)	113.9385	0.026	2	113.9385	0.001	2	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){2|C<3>,2|C<4>}	S[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>}	C(C[5a]C[5a]S[5a])(NCH)(O)	116.5320	0.000	1	116.5320	0.000	1	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){4|C<3>}	S[5a](C[5a]C[5a]C)2{2|C<3>}	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	117.2643	3.520	6	117.2643	12.392	6	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CNO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Cl<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(NHN)(O)	125.4400	0.000	1	125.4400	0.000	1	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NCH)(O)	117.1378	0.798	19	117.1378	0.637	19	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NC[5a]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NC[5a]C)(O)	117.7930	0.000	1	117.7930	0.000	1	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	117.4288	0.663	5	117.4288	0.439	5	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(NHH)(O)	119.5620	3.636	3	119.5620	13.222	3	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NHN)(O)	122.5244	5.231	29	122.5244	27.366	29	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(NCH)(O)	117.7224	1.357	14	117.6370	1.429	20	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(NCH)(O)	117.4377	0.756	6	117.6370	1.429	20	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NC[6]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(NC[6]C)(O)	120.2230	0.000	1	120.2230	0.000	1	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NC[6]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(NC[6]H)(O)	116.5555	0.957	4	116.5555	0.917	4	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	116.2755	0.497	4	116.2755	0.247	4	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|Cl<1>,1|H<1>}	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(NCH)(O)	116.7750	1.011	2	116.7750	1.022	2	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CNO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|N<3>}	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	123.4710	0.000	1	123.4710	0.000	1	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CNO){1|C<3>,1|O<2>}	S[5a](C[5a]C[5a]C)2{2|O<2>}	C(C[5a]C[5a]S[5a])(NHN)(O)	117.5810	0.000	1	117.5810	0.000	1	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Se<2>,1|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	123.3770	0.000	1	123.3770	0.000	1	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CNO){1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>}	C(C[5a]C[5a]S[5a])(NHN)(O)	125.4270	0.000	1	125.4270	0.000	1	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO){1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|O<2>}	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	119.6840	0.000	1	119.6840	0.000	1	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O)	C(C[5a]C[5a]S[5a])(NHH)(O)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CNO){1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O){1|C<3>}	C(C[5a]C[5a]S[5a])(NHH)(O)	111.7750	3.816	2	111.7750	14.558	2	118.8679	16.277	112	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(N[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]H){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(N[5]C[5]N[5])(H)	125.2510	0.000	1	125.2510	0.000	1	125.2510	0.000	1	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]O){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	118.3270	0.000	1	118.3270	0.000	1	122.6515	37.403	2	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN[5]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN[5]O){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|N<3>}	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	126.9760	0.000	1	126.9760	0.000	1	122.6515	37.403	2	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]O){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(O)	117.7785	0.037	2	117.7785	0.001	2	117.7785	0.001	2	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6a]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(N[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6a]O){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(N[6a]C[6a]2)(O)	118.7650	0.000	1	118.7650	0.000	1	118.7650	0.000	1	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[6,6]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6,6]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[6,6]C[6,6]N[3x6])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6,6]H){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[6,6]C[6,6]N[3x6])(C[5a]C[5a]S[5a])(H)	124.5542	0.137	5	124.5542	0.019	5	124.5542	0.019	5	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	N[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<4>,1|O<1>}	C(C[5a]N[5a]S[5a])(CC[5a]O)(H)	123.7430	0.000	1	123.7430	0.000	1	124.8063	3.528	4	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	N[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<3>,1|O<1>}	C(C[5a]N[5a]S[5a])(CC[6a]O)(H)	124.3005	2.153	2	124.3005	4.636	2	124.8063	3.528	4	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:1:	N[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<3>,1|O<1>}	C(C[5a]N[5a]S[5a])(CNS)(H)	126.8810	0.000	1	126.8810	0.000	1	124.8063	3.528	4	122.3679	23.779	686	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a,6]Br)(C[5a]C[5a,6]C)	C(C[5a]C[5a,6]S[5a])(CCC)(CN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC){1|Br<1>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]Br)(C[5a]C[5a,6]C){2|O<2>}	C(C[5a]C[5a,6]S[5a])(CCC)(CN)	123.3020	0.000	1	123.3020	0.000	1	122.4317	2.518	3	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)	C(C[5a]C[5a,6]S[5a])(CCC)(CN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC){1|C<4>,1|H<1>,1|O<2>}	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H){2|O<2>}	C(C[5a]C[5a,6]S[5a])(CCC)(CN)	123.3930	0.000	1	123.3930	0.000	1	122.4317	2.518	3	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)	C(C[5a]C[5a,6]S[5a])(CC[5a]H)(CN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC){1|C<4>,1|H<1>,1|O<2>}	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H){2|O<2>}	C(C[5a]C[5a,6]S[5a])(CC[5a]H)(CN)	120.6000	0.000	1	120.6000	0.000	1	122.4317	2.518	3	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a,6]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:S-2:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCS)	S[5a](C[5a]C[5a,6]C)2	C(C[5a]C[5a,6]S[5a])(CCH)(SC)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCS){1|C<3>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]C)2{2|O<2>}	C(C[5a]C[5a,6]S[5a])(CCH)(SC)	120.9890	0.000	1	120.9890	0.000	1	120.9890	0.000	1	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C(C[5a]C[5a]S[5a])(CCC)(CN)	124.3215	0.234	2	124.3215	0.055	2	124.3215	0.055	2	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(COO)(CN)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC){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(C[5a]C[5a]S[5a])(COO)(CN)	123.4620	0.000	1	123.4620	0.000	1	123.4620	0.000	1	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5]C[5,6a]N[5])(C[5a]C[5a]S[5a])(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5]C[5,6a]N[5])(C[5a]C[5a]S[5a])(CN)	123.4320	0.000	1	123.4320	0.000	1	123.3375	0.018	2	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5]C[5,6a]N[5])(C[5a]C[5a]S[5a])(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C(C[5]C[5,6a]N[5])(C[5a]C[5a]S[5a])(CN)	123.2430	0.000	1	123.2430	0.000	1	123.3375	0.018	2	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)2{2|C<4>}	C(C[5a]C[5a]S[5a])(CCC)(CN)	120.1640	0.000	1	120.2970	0.035	2	123.6101	3.107	20	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(CN)	120.4300	0.000	1	120.2970	0.035	2	123.6101	3.107	20	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(CN)	124.4147	0.864	8	124.4097	0.653	9	123.6101	3.107	20	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(CN)	124.3690	0.000	1	124.4097	0.653	9	123.6101	3.107	20	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCO)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(CCO)(CN)	122.8910	0.000	1	122.8910	0.000	1	123.6101	3.107	20	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(CN)	121.0460	0.000	1	121.0460	0.000	1	123.6101	3.107	20	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(CN)	122.0440	0.379	2	122.0440	0.144	2	123.6101	3.107	20	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(CN)	125.7490	0.000	1	125.0020	1.116	2	123.6101	3.107	20	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(CN)	124.2550	0.000	1	125.0020	1.116	2	123.6101	3.107	20	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<2>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(CN)	125.6150	0.000	2	125.6150	0.000	2	123.6101	3.107	20	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(CN)	122.6610	0.000	1	122.6610	0.000	1	123.6101	3.107	20	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[5a]N)(NC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]N)(NC[6a])	120.3450	0.832	6	120.3450	0.692	6	120.3831	0.653	8	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(COO)(NS)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(COO)(NS)	120.4975	1.036	2	120.4975	1.073	2	120.3831	0.653	8	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(OOs)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(OOs)	122.9050	0.000	1	122.9050	0.000	1	119.5954	2.610	7	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCH)(OCu)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(OCu)	119.7360	0.000	1	119.7360	0.000	1	119.5954	2.610	7	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCH)(OIr)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(OIr)	119.7810	0.000	1	119.7810	0.000	1	119.5954	2.610	7	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCH)(ONi)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(ONi)	118.2390	0.000	1	118.2390	0.000	1	119.5954	2.610	7	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCH)(OPd)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(OPd)	119.0005	0.960	2	119.0005	0.921	2	119.5954	2.610	7	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCH)(ORu)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(ORu)	118.5060	0.000	1	118.5060	0.000	1	119.5954	2.610	7	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:S-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[6a]C)(SC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]C)(SC)	120.3820	0.000	1	120.3820	0.000	1	119.4604	0.966	9	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:S-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CCH)(SC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(SC)	120.5280	0.000	1	120.5280	0.000	1	119.4604	0.966	9	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:S-2:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCS)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CCH)(SC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCS){1|C<3>,1|O<2>}	S[5a](C[5a]C[5a]C)2{2|O<2>}	C(C[5a]C[5a]S[5a])(CCH)(SC)	119.6575	0.810	4	119.6575	0.655	4	119.4604	0.966	9	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:S-2:	C[5a](C[5a]S[5a]H)(S[5a]C[5a])(CCS)	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O)	C(C[5a]C[5a]S[5a])(CHS)(SNi)	C[5a](C[5a]S[5a]H)(S[5a]C[5a])(CCS){1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O){1|H<1>}	C(C[5a]C[5a]S[5a])(CHS)(SNi)	118.8530	0.659	2	118.8530	0.434	2	119.4604	0.966	9	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:S-2:	C[5a](C[5a]S[5a]H)(S[5a]C[5a])(CCS)	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O)	C(C[5a]C[5a]S[5a])(CHS)(SPt)	C[5a](C[5a]S[5a]H)(S[5a]C[5a])(CCS){1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O){1|H<1>}	C(C[5a]C[5a]S[5a])(CHS)(SPt)	117.8980	0.000	1	117.8980	0.000	1	119.4604	0.966	9	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]N)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]N){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(NN)	120.9320	1.481	2	120.9320	2.192	2	120.9320	2.192	2	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NC[6a]N)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a]N)(NN)	123.0000	0.000	1	123.0000	0.000	1	123.0000	0.000	1	121.7769	5.166	56	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N)	C(C[5a]C[5a,6a]S[5a])(CCH)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a])(CCC){1|N<3>,3|C<3>}	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N){2|C<3>}	C(C[5a]C[5a,6a]S[5a])(CCH)(COO)	116.1470	0.000	1	116.1470	0.000	1	116.1470	0.000	1	122.2915	9.928	35	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]C[5])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C(C[5]C[5,6a]N[5])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]C[5]){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5]C[5,6a]N[5])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	122.5385	0.278	2	122.5385	0.077	2	122.5385	0.077	2	122.2915	9.928	35	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]C[5])	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]C[5]){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,2|S<2>}	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	123.2998	3.276	4	123.2998	10.734	4	123.2998	10.734	4	122.2915	9.928	35	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[5a]C[6a])	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[5a]C[6a]){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,2|S<2>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	125.5570	0.107	2	125.5570	0.012	2	125.5570	0.012	2	122.2915	9.928	35	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(COO)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCC){2|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(C[5a]C[5a]S[5a])(CCH)(COO)	120.5930	0.000	1	120.5930	0.000	1	120.5930	0.000	1	122.2915	9.928	35	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCH)	120.5760	0.000	1	120.5760	0.000	1	120.2590	0.201	2	122.2915	9.928	35	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]S[5a])(CCH)(COO)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CCC){1|N<3>,2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	C(C[5a]C[5a]S[5a])(CCH)(COO)	119.9420	0.000	1	119.9420	0.000	1	120.2590	0.201	2	122.2915	9.928	35	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	116.5555	0.757	2	116.5555	0.574	2	116.5555	0.574	2	122.2915	9.928	35	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])2(CC[5a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])2(CC[5a]2)	123.3023	2.413	6	123.3023	5.823	6	122.7911	5.904	14	122.2915	9.928	35	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])2(CC[5a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C){1|Si<4>,1|H<1>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])2(CC[5a]2)	122.4077	2.532	8	122.4077	6.413	8	122.7911	5.904	14	122.2915	9.928	35	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:N-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[6]N)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(NC[6a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[6]N){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(NC[6a]H)	115.6800	0.000	1	115.6800	0.000	1	120.1195	39.418	2	122.2915	9.928	35	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:N-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]N)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(C[6]N[6]O[6])(NCS)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]N){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(C[6]N[6]O[6])(NCS)	124.5590	0.000	1	124.5590	0.000	1	120.1195	39.418	2	122.2915	9.928	35	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6]H)	121.0250	0.000	1	121.0250	0.000	1	122.2410	2.957	2	122.2915	9.928	35	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]C)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]C){1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|H<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6a]H)	123.4570	0.000	1	123.4570	0.000	1	122.2410	2.957	2	122.2915	9.928	35	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]P)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2){1|H<1>,1|P<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]P){2|H<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	125.0650	0.000	1	125.0650	0.000	1	125.5483	0.202	3	122.2915	9.928	35	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	125.7900	0.232	2	125.7900	0.054	2	125.5483	0.202	3	122.2915	9.928	35	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:4:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:C-4:	C[5a](C[5a]C[5a,6a]Pt)(S[5a]C[5a,6a])(CCN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(NC[6a]Pt)(CF3)	C[5a](C[5a]C[5a,6a]Pt)(S[5a]C[5a,6a])(CCN){2|C<3>}	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(C[5a]C[5a]S[5a])(NC[6a]Pt)(CF3)	126.6385	1.199	2	126.6385	1.437	2	126.6385	1.437	2	124.8287	9.788	14	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:4:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCCH)	121.4820	0.000	1	121.4820	0.000	1	121.1754	1.131	5	124.8287	9.788	14	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:4:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	121.6293	0.716	3	121.0987	1.468	4	121.1754	1.131	5	124.8287	9.788	14	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:4:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	119.5070	0.000	1	121.0987	1.468	4	121.1754	1.131	5	124.8287	9.788	14	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:4:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NNiN)(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(NNiN)(CH3)	125.9085	0.124	2	125.9085	0.015	2	126.9211	2.891	7	124.8287	9.788	14	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:3:4:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:C-4:	C[5a](C[5a]C[5a]Pt)(S[5a]C[5a])(CCN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(NPtN)(CH3)	C[5a](C[5a]C[5a]Pt)(S[5a]C[5a])(CCN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Pt<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(NPtN)(CH3)	127.3262	1.901	5	127.3262	3.615	5	126.9211	2.891	7	124.8287	9.788	14	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCO){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(C[5a]C[5a]S[5a])(CH3)(O)	115.3940	0.000	1	115.3940	0.000	1	120.6718	18.063	9	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO){2|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(C[5a]C[5a]S[5a])(CCHH)(O)	117.6740	1.489	2	117.6740	2.218	2	120.6718	18.063	9	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO){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(C[5a]C[5a]S[5a])(CCHH)(O)	119.6400	2.738	2	119.6400	7.496	2	120.6718	18.063	9	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CHHN)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO){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(C[5a]C[5a]S[5a])(CHHN)(O)	118.3900	0.000	1	118.3900	0.000	1	120.6718	18.063	9	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO){2|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(C[5a]C[5a]S[5a])(CCHH)(O)	125.6710	0.236	2	125.6710	0.056	2	120.6718	18.063	9	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO){2|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(C[5a]C[5a]S[5a])(CC[5]HH)(O)	126.2920	0.000	1	126.2920	0.000	1	120.6718	18.063	9	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5]-4:O-1:	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[5]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[5]O){2|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(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	125.5100	0.000	1	125.5100	0.000	1	125.5100	0.000	1	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CHHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CHHN)(H)	122.1320	0.000	1	122.1320	0.000	1	122.1320	0.000	1	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CBrCH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(CBrCH)(O)	115.3150	0.000	1	115.3150	0.000	1	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(CCHH)(O)	118.0990	3.352	4	118.0990	11.234	4	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[6a]HH)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]HH)(O)	119.9780	0.502	2	119.9780	0.252	2	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){1|C<3>,1|N<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C(C[5a]C[5a]S[5a])(CH3)(O)	114.6400	0.000	1	116.3010	5.518	2	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C(C[5a]C[5a]S[5a])(CH3)(O)	117.9620	0.000	1	116.3010	5.518	2	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(CCHH)(O)	116.3730	0.000	1	116.3730	0.000	1	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|B<3>,1|H<1>}	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]C){2|H<1>,2|O<2>}	C(C[5a]C[5a]S[5a])(CH3)(O)	119.5550	0.000	1	119.5550	0.000	1	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CCCH)(O)	118.7050	0.000	1	118.7050	0.000	1	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCFF)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CCFF)(O)	117.7790	0.000	1	117.7790	0.000	1	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CCHH)(O)	119.0897	0.581	13	119.0897	0.337	13	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	119.1255	0.284	4	119.1255	0.080	4	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[6a]HO)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]HO)(O)	118.8110	0.000	1	118.8110	0.000	1	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(CH3)(O)	119.4313	0.455	3	119.4313	0.207	3	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CHHS)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CHHS)(O)	118.6337	0.835	3	118.6337	0.697	3	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CRu2C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CRu2C)(O)	118.1395	0.310	2	118.1395	0.096	2	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<4>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(CH3)(O)	117.9210	0.000	1	117.9210	0.000	1	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CCHH)(O)	119.7550	0.437	2	119.7107	0.101	3	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CCHH)(O)	119.6220	0.000	1	119.7107	0.101	3	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(CH3)(O)	120.1232	1.083	4	120.1232	1.173	4	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCO){1|C<2>,1|S<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S){1|C<2>,1|N<3>}	C(C[5a]C[5a]S[5a])(CH3)(O)	121.6600	0.000	1	121.6600	0.000	1	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCO){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|O<2>}	C(C[5a]C[5a]S[5a])(CH3)(O)	117.8490	0.000	1	117.8490	0.000	1	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCO){1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	C(C[5a]C[5a]S[5a])(CH3)(O)	118.7470	2.927	4	118.7470	8.568	4	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCO)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCO){1|N<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]C){1|N<2>,2|C<4>}	C(C[5a]C[5a]S[5a])(CH3)(O)	116.0080	0.000	1	116.0080	0.000	1	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CCO){1|S<2>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|N<3>}	C(C[5a]C[5a]S[5a])(CCHH)(O)	117.6215	0.220	2	117.6215	0.048	2	118.7487	2.645	56	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(C[5]C[5]2H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]2H)(O)	118.0930	0.226	2	118.0930	0.051	2	118.3857	0.283	3	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	118.9710	0.000	1	118.9710	0.000	1	118.3857	0.283	3	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	118.7567	1.028	7	118.7567	1.057	7	118.7567	1.057	7	119.0918	4.982	77	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:2:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CH3)(NN)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCN){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(C[5a]C[5a]S[5a])(CH3)(NN)	119.1153	0.230	6	119.1153	0.053	6	119.1153	0.053	6	120.4939	2.442	30	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CCHH)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CCHH)(NN)	119.9237	0.250	3	119.9237	0.063	3	120.8385	2.448	24	120.4939	2.442	30	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CH3)(NC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CH3)(NC)	119.9350	0.000	1	119.9350	0.000	1	120.8385	2.448	24	120.4939	2.442	30	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CH3)(NN)	121.1518	1.754	17	121.1518	3.075	17	120.8385	2.448	24	120.4939	2.442	30	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CH3)(NO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CH3)(NO)	120.9960	0.000	1	120.9960	0.000	1	120.8385	2.448	24	120.4939	2.442	30	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CH3)(NN)	119.9215	0.528	2	119.9215	0.279	2	120.8385	2.448	24	120.4939	2.442	30	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:3:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CF3)(CCC)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC){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(C[5a]C[5a]S[5a])(CF3)(CCC)	121.7090	0.000	1	121.7090	0.000	1	121.7090	0.000	1	122.7339	1.639	8	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]HH)(CCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]HH)(CCO)	123.7290	0.000	1	123.7290	0.000	1	122.7090	1.807	6	122.7339	1.639	8	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CF3)(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CF3)(CCH)	120.2930	0.000	1	120.2930	0.000	1	122.7090	1.807	6	122.7339	1.639	8	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CCFF)(CCC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(CCFF)(CCC)	122.8975	0.542	2	122.8975	0.294	2	122.7090	1.807	6	122.7339	1.639	8	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CF3)(CCC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(CF3)(CCC)	123.2185	1.129	2	123.2185	1.275	2	122.7090	1.807	6	122.7339	1.639	8	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	3:4:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:N-3:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCN)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	C(C[5a]C[5a]S[5a])(CH3)(NHN)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCN){1|C<4>,1|S<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|C<4>,1|O<1>}	C(C[5a]C[5a]S[5a])(CH3)(NHN)	123.9080	0.000	1	123.9080	0.000	1	123.9080	0.000	1	122.7339	1.639	8	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:2:3:	3:3:	4:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	117.6823	0.256	3	117.6823	0.066	3	117.6823	0.066	3	117.6823	0.066	3	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:3:2:	3:3:	3:3:3:	C-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(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]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	124.6108	0.672	6	124.6108	0.451	6	124.4382	2.161	36	123.7465	4.341	82	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:3:2:	3:3:	3:3:3:	C-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(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]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)	127.0905	1.158	2	127.0905	1.340	2	124.4382	2.161	36	123.7465	4.341	82	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:3:2:	3:3:	3:3:3:	C-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	123.3013	1.913	9	123.3013	3.660	9	124.4382	2.161	36	123.7465	4.341	82	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:3:2:	3:3:	3:3:3:	C-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)	124.8122	0.607	18	124.8122	0.369	18	124.4382	2.161	36	123.7465	4.341	82	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:3:2:	3:3:	3:3:3:	C-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]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(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	121.5960	0.000	1	121.5960	0.000	1	124.4382	2.161	36	123.7465	4.341	82	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:3:2:	3:3:	3:3:3:	C[5a]-3:C-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a])	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a]){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	121.3287	2.913	12	121.3287	8.487	12	123.2052	5.451	46	123.7465	4.341	82	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:3:2:	3:3:	3:3:3:	C[5a]-3:C-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a])	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a]){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	123.9194	1.693	33	123.9194	2.867	33	123.2052	5.451	46	123.7465	4.341	82	121.7313	14.925	1458	121.7313	14.925	1458
727	181	930	0:SP2_SP2_SP2	C[5a]	S[5a]	C	3:3:2:	3:3:	3:3:3:	C[5a]-3:C-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a]){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	122.1510	0.000	1	122.1510	0.000	1	123.2052	5.451	46	123.7465	4.341	82	121.7313	14.925	1458	121.7313	14.925	1458