727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	F	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:F-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(F)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]F)(C[6a]N[6a]N)	F(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(F){1|C<4>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]F)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>}	F(C[5a]C[5a,6a]C[5a])	124.1883	0.119	3	124.1883	0.014	3	124.1883	0.014	3	123.6514	0.606	7	123.6514	0.606	7	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	F	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:F-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(F)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]F)(C[6a]C[6a]H)	F(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(F){1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]F)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>}	F(C[5a]C[5a,6a]C[5a])	122.5370	0.058	2	122.5370	0.003	2	123.2488	0.698	4	123.6514	0.606	7	123.6514	0.606	7	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	F	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:F-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(F)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]F)(C[6a]C[6a]H)	F(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(F){1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]F)(C[6a]C[6a]H){2|C<3>,2|H<1>}	F(C[5a]C[5a,6a]C[5a])	123.7800	0.000	1	123.7800	0.000	1	123.2488	0.698	4	123.6514	0.606	7	123.6514	0.606	7	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	F	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:F-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(F)	C[5a,6a](N[5a,6a]N[5a]N[6a])(C[5a]C[5a]F)(C[6a]C[6a]H)	F(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(F){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](N[5a,6a]N[5a]N[6a])(C[5a]C[5a]F)(C[6a]C[6a]H){1|H<1>,2|C<3>}	F(C[5a]C[5a,6a]C[5a])	124.1410	0.000	1	124.1410	0.000	1	123.2488	0.698	4	123.6514	0.606	7	123.6514	0.606	7	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:F-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(F)	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]F)(H)	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>}	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]F)(H){1|C<3>,1|C<4>,2|O<2>}	F(C[5a]C[5a]S[5a])	126.6400	0.369	2	126.6400	0.136	2	126.4237	0.143	4	126.4237	0.143	4	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:F-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(F)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]F)(H)	F(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(F){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]F)(H){1|O<1>,2|C<3>}	F(C[5a]C[5a]S[5a])	126.2075	0.327	2	126.2075	0.107	2	126.4237	0.143	4	126.4237	0.143	4	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(F)	C[5a](C[5a]C[5a]F)(N[5a]N[5a])(H)	F(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(F){1|C<4>}	C[5a](C[5a]C[5a]F)(N[5a]N[5a])(H){2|C<4>}	F(C[5a]C[5a]2)	126.5070	0.000	1	126.5070	0.000	1	126.5070	0.000	1	125.7875	21.326	4	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(F)	C[5a](C[5a]C[5a]F)(S[5a]C[5a])(H)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(F){1|C<3>}	C[5a](C[5a]C[5a]F)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	F(C[5a]C[5a]2)	122.3000	0.058	2	122.3000	0.003	2	122.3000	0.003	2	125.7875	21.326	4	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:F-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(F)	C[5a](C[5a]N[5a]F)(N[5a]C[5a])(H)	F(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(F){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a]F)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	F(C[5a]C[5a]N[5a])	132.0430	0.000	1	132.0430	0.000	1	132.0430	0.000	1	125.7875	21.326	4	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:F-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(F)	C[5a](C[5a]C[5a,6a]F)(N[5a]N[5a,6a])(C[6a]C[6a]2)	F(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(F){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]F)(N[5a]N[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	F(C[5a]C[5a,6a]C[5a])	127.6390	0.000	1	127.6935	0.006	2	127.6935	0.006	2	127.6935	0.006	2	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:F-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(F)	C[5a](C[5a]C[5a,6a]F)(N[5a]N[5a,6a])(C[6a]C[6a]2)	F(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(F){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]F)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	F(C[5a]C[5a,6a]C[5a])	127.7480	0.000	1	127.6935	0.006	2	127.6935	0.006	2	127.6935	0.006	2	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:F-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(F)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]F)(H)	F(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(F){1|C<4>,1|N<3>,2|N<2>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]F)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	F(C[5a]C[5a,6a]C[5a])	125.9227	0.292	3	125.9227	0.086	3	125.9227	0.086	3	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(F)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]F)(Br)	F(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(F){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]F)(Br){3|C<3>}	F(C[5a]C[5a]2)	123.8440	0.000	1	123.8440	0.000	1	123.8440	0.000	1	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F){1|C<3>,1|H<1>}	F(C[5a]C[5a]2)	124.9150	0.587	2	126.1229	0.959	18	125.9267	0.907	50	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F){1|Co<6>,1|C<3>}	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F){1|Co<6>,1|C<3>}	F(C[5a]C[5a]2)	126.1603	0.590	8	126.1229	0.959	18	125.9267	0.907	50	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F){1|Pt<4>,1|C<3>}	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F){1|Pt<4>,1|C<3>}	F(C[5a]C[5a]2)	126.3875	1.197	8	126.1229	0.959	18	125.9267	0.907	50	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]F)(F)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F){1|Co<6>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]F)(F){1|Co<6>,1|N<3>,2|C<3>}	F(C[5a]C[5a]2)	125.5925	0.278	4	125.5925	0.077	4	125.9267	0.907	50	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]C[5a]F)(C[5a]N[5a]H)(F)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]F)(F)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]H)(F){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]F)(F){1|C<3>,1|N<3>,2|H<1>}	F(C[5a]C[5a]2)	125.8255	0.344	2	125.8255	0.119	2	125.9267	0.907	50	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]C[5a]F)(C[5a]N[5a]H)(F)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]F)(F)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]H)(F){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]F)(F){1|C<3>,1|O<2>,2|H<1>}	F(C[5a]C[5a]2)	125.5301	0.367	7	125.5301	0.135	7	125.9267	0.907	50	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]F)(F)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]F)(F){1|Co<6>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F){1|Co<6>,1|C<3>}	F(C[5a]C[5a]2)	127.7500	0.968	4	127.7500	0.937	4	125.9267	0.907	50	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]F)(F)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]F)(F)	F(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]F)(F){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]F)(F){1|H<1>,1|O<2>,2|C<3>}	F(C[5a]C[5a]2)	124.6000	0.214	3	124.6000	0.046	3	125.9267	0.907	50	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]F)(F)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]H)(F)	F(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]F)(F){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]F)(C[5a]N[5a]H)(F){1|C<3>,1|H<1>}	F(C[5a]C[5a]2)	126.3710	0.028	2	126.3710	0.001	2	125.9267	0.907	50	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]F)(F)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]H)(F)	F(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]F)(F){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]F)(C[5a]N[5a]H)(F){1|C<3>,1|H<1>}	F(C[5a]C[5a]2)	125.7160	0.265	7	125.7160	0.070	7	125.9267	0.907	50	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]F)(F)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]F)(F)	F(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]F)(F){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]F)(F){1|H<1>,3|C<3>}	F(C[5a]C[5a]2)	125.2790	0.654	3	125.2790	0.428	3	125.9267	0.907	50	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(F)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(H)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(F){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	F(C[5a]C[5a]2)	125.5930	0.020	2	125.5930	0.000	2	124.3943	4.595	6	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(F)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]F)(H)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(F){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]F)(H){1|C<2>,1|C<4>,2|C<3>}	F(C[5a]C[5a]2)	126.8630	0.000	1	126.8630	0.000	1	124.3943	4.595	6	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(F)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]F)(H)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(F){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]F)(H){1|C<3>,1|H<1>,1|N<3>}	F(C[5a]C[5a]2)	121.7950	0.000	1	121.7950	0.000	1	124.3943	4.595	6	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(F)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]F)(H)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(F){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]F)(H){1|C<3>,1|H<1>,1|N<3>}	F(C[5a]C[5a]2)	121.7310	0.000	1	121.7310	0.000	1	124.3943	4.595	6	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(F)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]F)(H)	F(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(F){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]F)(H){3|C<3>}	F(C[5a]C[5a]2)	124.7910	0.000	1	124.7910	0.000	1	124.3943	4.595	6	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]F)(C[5a]N[5a]H)(F)	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(H)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]H)(F){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(H){1|C<3>,1|F<1>}	F(C[5a]C[5a]2)	126.4897	0.306	9	126.4897	0.093	9	126.4897	0.093	9	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:F-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(F)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]F)(H)	F(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(F){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]F)(H){1|C<4>,1|H<1>}	F(C[5a]C[5a]N[5a])	131.1990	0.533	2	131.1990	0.284	2	131.1990	0.284	2	125.9876	2.075	71	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(F)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]F)(CC)	F(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(F){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]F)(CC){3|C<3>}	F(C[5a]C[5a]2)	123.8920	0.000	1	123.8920	0.000	1	123.8920	0.000	1	124.9562	2.069	6	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(F)	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(O[5a]C[5a])	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(F){5|C<3>}	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	F(C[5a]C[5a]2)	124.9970	0.000	1	124.9970	0.000	1	125.6790	1.262	4	124.9562	2.069	6	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(F)	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(O[5a]C[5a])	F(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(F){3|C<3>}	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(O[5a]C[5a]){1|Br<1>,2|H<1>,3|C<3>}	F(C[5a]C[5a]2)	127.1320	0.000	1	127.1320	0.000	1	125.6790	1.262	4	124.9562	2.069	6	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(F)	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(O[5a]C[5a])	F(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(F){3|C<3>}	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	F(C[5a]C[5a]2)	125.9690	0.000	1	125.9690	0.000	1	125.6790	1.262	4	124.9562	2.069	6	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(F)	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(O[5a]C[5a])	F(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(F){3|C<3>}	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(O[5a]C[5a]){3|C<3>,3|H<1>}	F(C[5a]C[5a]2)	124.6180	0.000	1	124.6180	0.000	1	125.6790	1.262	4	124.9562	2.069	6	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(F)	C[5a](C[5a]C[5a]F)(N[5a]C[5a]C)(CN)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(F){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]F)(N[5a]C[5a]C)(CN){1|C<3>,1|H<1>}	F(C[5a]C[5a]2)	123.1290	0.000	1	123.1290	0.000	1	123.1290	0.000	1	124.9562	2.069	6	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(F)	C[5a](C[5a]C[5a,6a]F)(C[5a]N[5a,6a]C)(C[6a]C[6a]2)	F(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(F){1|C<2>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]F)(C[5a]N[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	F(C[5a]C[5a,6a]C[5a])	125.6720	0.406	2	125.6720	0.165	2	125.6720	0.165	2	125.4672	1.062	44	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:F-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]F)(F)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]F)(N[5a]C[5a]H)	F(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]F)(F){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]F)(N[5a]C[5a]H){1|C<3>,1|F<1>,1|N<3>,3|H<1>}	F(C[5a]C[5a]2)	125.3740	0.146	2	125.3740	0.021	2	125.3740	0.021	2	125.4672	1.062	44	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(F)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]F)(C[6a]C[6a]2)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(F){5|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]F)(C[6a]C[6a]2){2|H<1>,5|C<3>}	F(C[5a]C[5a]2)	124.3580	0.000	1	124.3580	0.000	1	124.3580	0.000	1	125.4672	1.062	44	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]F)(F)	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(N[5a]C[5a]H)	F(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]F)(F){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(N[5a]C[5a]H){1|F<1>,2|H<1>,3|C<3>}	F(C[5a]C[5a]2)	126.4173	0.296	3	126.4173	0.088	3	126.4173	0.088	3	125.4672	1.062	44	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F)	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CC[6a]C[5])	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|F<1>}	F(C[5a]C[5a]2)	126.4245	0.045	2	126.4245	0.002	2	126.4245	0.002	2	125.4672	1.062	44	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]F)(F)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Co)(C[5a]C[5a]F)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]F)(F){1|Co<6>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Co)(C[5a]C[5a]F){2|F<1>,3|C<3>}	F(C[5a]C[5a]2)	125.2073	0.929	4	125.2073	0.863	4	125.2073	0.863	4	125.4672	1.062	44	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:F-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]F)(F)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]F)(N[5a]C[5a]H)	F(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]F)(F){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]F)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|F<1>,2|H<1>}	F(C[5a]C[5a]2)	126.2463	0.372	7	126.3401	0.183	10	126.3401	0.183	10	125.4672	1.062	44	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:F-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]F)(F)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]F)(N[5a]C[5a]H)	F(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]F)(F){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]F)(N[5a]C[5a]H){1|B<4>,1|F<1>,1|H<1>,2|C<3>}	F(C[5a]C[5a]2)	126.5590	0.554	3	126.3401	0.183	10	126.3401	0.183	10	125.4672	1.062	44	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:F-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]F)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F){1|Co<6>,1|C<3>}	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]F){1|C<3>,1|F<1>}	F(C[5a]C[5a]2)	125.2746	0.377	12	125.2746	0.143	12	124.8887	1.084	20	125.4672	1.062	44	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:F-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F)	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]F)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F){1|Pt<4>,1|C<3>}	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]F){1|C<3>,1|F<1>}	F(C[5a]C[5a]2)	124.3099	1.442	8	124.3099	2.081	8	124.8887	1.084	20	125.4672	1.062	44	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(F)	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CH3)	F(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(F){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	F(C[5a]C[5a]2)	123.7250	0.182	2	123.7250	0.033	2	124.1110	0.464	3	124.1110	0.464	3	125.7610	2.220	134	125.6563	2.347	141
727	727	830	0:SP2_SP-NON_SP2	C[5a]	C[5a]	F	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(F)	C[5a](C[5a]C[5a]F)(N[5a]N[5a]C)(CCHO)	F(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(F){1|C<4>}	C[5a](C[5a]C[5a]F)(N[5a]N[5a]C)(CCHO){1|H<1>}	F(C[5a]C[5a]2)	124.8830	0.000	1	124.8830	0.000	1	124.1110	0.464	3	124.1110	0.464	3	125.7610	2.220	134	125.6563	2.347	141
727	727	846	0:SP2_SP2_SP2	C[5a,6]	C[5a]	C[4,6]	3:3:3:	3:3:4:	3:3:3:	C[4,6]-3:N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[4,6]-3:C[4]-3:	C[5a,6](C[4,6]C[4,6]C[4])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C[5a](C[5a,6]N[5a,6]C[4,6])(C[5a]C[5a]C)(CH3)	C[4,6](C[5a,6]N[5a,6]C[5a])(C[4,6]C[4]O[6])(C[4]C[4]O)	C[5a,6](C[4,6]C[4,6]C[4])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|F<1>}	C[5a](C[5a,6]N[5a,6]C[4,6])(C[5a]C[5a]C)(CH3){1|B<4>,1|C<4>,2|C<3>}	C[4,6](C[5a,6]N[5a,6]C[5a])(C[4,6]C[4]O[6])(C[4]C[4]O){1|B<4>,1|C<4>,3|C<3>}	135.6050	0.000	1	135.6050	0.000	1	135.6050	0.000	1	135.6050	0.000	1	135.6050	0.000	1	127.0119	7.856	24
727	727	846	0:SP2_SP2_SP2	C[5a]	C[5a]	C[4]	3:3:3:	3:2:1:	3:4:3:	C[5a]-3:C[5a]-3:C[4]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[4]-4:C[4]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[4]C[4]2)	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(H)	C[4](C[5a]C[5a]2)(C[4]C[4]HH)(C[4]C[4]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[4]C[4]2){1|C<4>,4|H<1>}	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(H){1|C<3>,1|C<4>,2|H<1>}	C[4](C[5a]C[5a]2)(C[4]C[4]HH)(C[4]C[4]H){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	122.6250	0.000	1	122.6250	0.000	1	122.6250	0.000	1	122.6250	0.000	1	126.6383	4.711	23	127.0119	7.856	24
727	727	846	0:SP2_SP2_SP2	C[5a]	C[5a]	C[4]	3:3:3:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C[4]-3:	C[5a]-3:O[5a]-2:C-4:	C[4]-3:C[5a]-3:C[4]-4:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[4]C[4]2)	C[5a](C[5a]C[5a]C[4])(O[5a]C[5a])(CH3)	C[4](C[4]C[5a]C[4])(C[5a]C[5a]2)(C[4]C[4]FF)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[4]C[4]2){1|C<3>,2|C<4>,2|F<1>}	C[5a](C[5a]C[5a]C[4])(O[5a]C[5a])(CH3){1|C<3>,1|H<1>,2|C<4>}	C[4](C[4]C[5a]C[4])(C[5a]C[5a]2)(C[4]C[4]FF){1|C<4>,1|H<1>,1|O<2>,2|F<1>,3|C<3>}	126.9025	0.538	4	126.4177	0.438	8	126.4177	0.438	8	126.3362	0.443	9	126.6383	4.711	23	127.0119	7.856	24
727	727	846	0:SP2_SP2_SP2	C[5a]	C[5a]	C[4]	3:3:3:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C[4]-3:	C[5a]-3:O[5a]-2:C-4:	C[4]-3:C[5a]-3:C[4]-4:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[4]C[4]2)	C[5a](C[5a]C[5a]C[4])(O[5a]C[5a])(CH3)	C[4](C[4]C[5a]C[4])(C[5a]C[5a]2)(C[4]C[4]FF)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[4]C[4]2){1|C<4>,2|C<3>,2|F<1>}	C[5a](C[5a]C[5a]C[4])(O[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	C[4](C[4]C[5a]C[4])(C[5a]C[5a]2)(C[4]C[4]FF){1|C<4>,1|H<1>,1|O<2>,2|F<1>,3|C<3>}	125.9330	0.325	4	126.4177	0.438	8	126.4177	0.438	8	126.3362	0.443	9	126.6383	4.711	23	127.0119	7.856	24
727	727	846	0:SP2_SP2_SP2	C[5a]	C[5a]	C[4]	3:3:3:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C[4]-3:	C[5a]-3:S[5a]-2:C-4:	C[4]-3:C[5a]-3:C[4]-4:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[4]C[4]2)	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(CH3)	C[4](C[4]C[5a]C[4])(C[5a]C[5a]2)(C[4]C[4]FF)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[4]C[4]2){1|C<4>,2|C<3>,2|F<1>}	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	C[4](C[4]C[5a]C[4])(C[5a]C[5a]2)(C[4]C[4]FF){1|C<4>,1|H<1>,1|S<2>,2|F<1>,3|C<3>}	125.6840	0.000	1	125.6840	0.000	1	125.6840	0.000	1	126.3362	0.443	9	126.6383	4.711	23	127.0119	7.856	24
727	727	846	0:SP2_SP2_SP2	C[5a]	C[5a]	C[4]	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C[4]-3:	C[5a]-3:C[5a]-3:H-1:	C[4]-3:C[5a]-3:C[4]-4:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[4]C[4]2)	C[5a](C[5a]C[5a]C[4])(C[5a]O[5a]C)(H)	C[4](C[4]C[5a]C[4])(C[5a]C[5a]2)(C[4]C[4]FF)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[4]C[4]2){1|C<4>,2|C<3>,2|F<1>}	C[5a](C[5a]C[5a]C[4])(C[5a]O[5a]C)(H){1|C<3>,2|C<4>}	C[4](C[4]C[5a]C[4])(C[5a]C[5a]2)(C[4]C[4]FF){1|C<4>,1|H<1>,1|O<2>,2|F<1>,3|C<3>}	127.7417	0.252	4	127.7417	0.063	4	126.7299	3.744	9	126.7299	3.744	9	126.6383	4.711	23	127.0119	7.856	24
727	727	846	0:SP2_SP2_SP2	C[5a]	C[5a]	C[4]	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C[4]-3:	C[5a]-3:C[5a]-3:H-1:	C[4]-3:C[5a]-3:C[4]-4:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[4]C[4]2)	C[5a](C[5a]C[5a]C[4])(C[5a]O[5a]C[6])(H)	C[4](C[4]C[5a]C[4])(C[5a]C[5a]2)(C[4]C[4]FF)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[4]C[4]2){1|C<3>,2|C<4>,2|F<1>}	C[5a](C[5a]C[5a]C[4])(C[5a]O[5a]C[6])(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C[4](C[4]C[5a]C[4])(C[5a]C[5a]2)(C[4]C[4]FF){1|C<4>,1|H<1>,1|O<2>,2|F<1>,3|C<3>}	126.9420	0.711	4	126.9420	0.506	4	126.7299	3.744	9	126.7299	3.744	9	126.6383	4.711	23	127.0119	7.856	24
727	727	846	0:SP2_SP2_SP2	C[5a]	C[5a]	C[4]	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C[4]-3:	C[5a]-3:C[5a]-3:H-1:	C[4]-3:C[5a]-3:C[4]-4:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[4]C[4]2)	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]C)(H)	C[4](C[4]C[5a]C[4])(C[5a]C[5a]2)(C[4]C[4]FF)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[4]C[4]2){1|C<4>,2|C<3>,2|F<1>}	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C[4](C[4]C[5a]C[4])(C[5a]C[5a]2)(C[4]C[4]FF){1|C<4>,1|H<1>,1|S<2>,2|F<1>,3|C<3>}	121.8340	0.000	1	121.8340	0.000	1	126.7299	3.744	9	126.7299	3.744	9	126.6383	4.711	23	127.0119	7.856	24
727	727	846	0:SP2_SP2_SP2	C[5a]	C[5a]	C[4]	3:3:3:	3:3:1:	3:4:3:	C[5a]-3:C[5a]-3:C[4]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[4]-4:C[4]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[4]C[4]2)	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]H)(H)	C[4](C[5a]C[5a]2)(C[4]C[4]HH)(C[4]C[4]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[4]C[4]2){1|C<4>,4|H<1>}	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[4](C[5a]C[5a]2)(C[4]C[4]HH)(C[4]C[4]H){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	125.5320	0.000	1	125.5320	0.000	1	125.5320	0.000	1	127.3035	6.276	2	126.6383	4.711	23	127.0119	7.856	24
727	727	846	0:SP2_SP2_SP2	C[5a]	C[5a]	C[4]	3:3:3:	3:3:1:	3:4:3:	C[5a]-3:N[5a]-3:C[4]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[4]-4:C[4]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[4]C[4]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])(H)	C[4](C[5a]C[5a]N[5a])(C[4]C[4]HH)(C[4]C[4]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[4]C[4]2){1|C<4>,2|C<3>,3|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])(H){1|C<4>,2|H<1>,3|C<3>}	C[4](C[5a]C[5a]N[5a])(C[4]C[4]HH)(C[4]C[4]H){2|C<3>,4|H<1>}	129.0750	0.000	1	129.0750	0.000	1	129.0750	0.000	1	127.3035	6.276	2	126.6383	4.711	23	127.0119	7.856	24
727	727	846	0:SP2_SP2_SP2	C[5a]	C[5a]	C[4]	3:3:3:	3:3:2:	3:3:4:	N[5a]-3:C[5a]-3:C[4]-3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[4]-3:C[4]-4:	C[5a](N[5a]C[5a,6a]C[4])(C[5a]C[5a,6a]N)(C[4]C[4]N[4])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])(NC[6a])	C[4](C[5a]C[5a]N[5a])(N[4]C[6a]C[4])(C[4]C[4]CC)	C[5a](N[5a]C[5a,6a]C[4])(C[5a]C[5a,6a]N)(C[4]C[4]N[4]){1|H<1>,1|N<3>,3|C<4>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])(NC[6a]){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[4](C[5a]C[5a]N[5a])(N[4]C[6a]C[4])(C[4]C[4]CC){1|C<4>,1|N<2>,1|O<1>,4|C<3>}	124.7140	0.000	1	124.7140	0.000	1	124.7140	0.000	1	124.7140	0.000	1	126.6383	4.711	23	127.0119	7.856	24
727	727	846	0:SP2_SP2_SP2	C[5a]	C[5a]	C[4]	3:3:3:	3:3:4:	3:3:3:	C[4]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[4,6]-3:C[5a]-3:C[4]-3:	C[5a](C[4]C[4,6]C[4])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]N[5a]C[4])(C[5a]C[5a]C)(CH3)	C[4](C[4,6]C[4,6]O[6])(C[5a]C[5a]N[5a])(C[4]C[4,6]O)	C[5a](C[4]C[4,6]C[4])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|O<1>,1|O<2>,2|C<4>}	C[5a](C[5a]N[5a]C[4])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[4](C[4,6]C[4,6]O[6])(C[5a]C[5a]N[5a])(C[4]C[4,6]O){1|B<4>,1|C<4>,1|H<1>,3|C<3>}	133.1400	0.000	1	133.1400	0.000	1	133.1400	0.000	1	133.1400	0.000	1	126.6383	4.711	23	127.0119	7.856	24
727	727	846	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	C[4,5]	3:3:3:	3:3:3:	3:3:3:	C[4,5]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[4,5]-3:C[4]-3:	C[5,6a](C[4,5]C[4,5]C[4])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[4,5]C[6a])(C[5]C[4,5]Cl)(C[6a]C[6a]H)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[5])(C[4]C[4,5]C[6a])	C[5,6a](C[4,5]C[4,5]C[4])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|Cl<1>,1|C<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[4,5]C[6a])(C[5]C[4,5]Cl)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[5])(C[4]C[4,5]C[6a]){1|Cl<1>,1|C<4>,1|H<1>,5|C<3>}	103.6340	0.491	2	103.6340	0.241	2	103.8383	0.246	3	103.8383	0.246	3	103.8383	0.246	3	103.8383	0.246	3
727	727	846	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	C[4,5]	3:3:3:	3:3:3:	3:3:3:	C[4,5]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[4,5]-3:C[4]-3:	C[5,6a](C[4,5]C[4,5]C[4])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[4,5]C[6a])(C[5]C[4,5]S)(C[6a]C[6a]H)	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4]C[5])(C[4]C[6a]C[4])	C[5,6a](C[4,5]C[4,5]C[4])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[4,5]C[6a])(C[5]C[4,5]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[4,5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4]C[5])(C[4]C[6a]C[4]){1|C<4>,1|H<1>,2|S<2>,4|C<3>}	104.2470	0.000	1	104.2470	0.000	1	103.8383	0.246	3	103.8383	0.246	3	103.8383	0.246	3	103.8383	0.246	3
727	727	849	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	P[6]	3:3:4:	3:3:3:	3:2:2:1:	C[5a,6a]-3:C[5a]-3:P[6]-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O[6]-2:O[6]-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(P[6]O[6]2O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]P[6])(C[6a]C[6a]H)	P[6](C[5a]C[5a,6a]C[5a])(O[6]C[6])2(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(P[6]O[6]2O){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]P[6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<1>,2|H<1>,2|O<2>}	P[6](C[5a]C[5a,6a]C[5a])(O[6]C[6])2(O){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	127.1400	0.000	1	127.1400	0.000	1	127.1400	0.000	1	127.1400	0.000	1	127.1400	0.000	1	129.1974	7.624	10
727	727	849	0:SP2_SP2_SP3	C[5a]	C[5a]	P[6]	3:3:4:	3:2:4:	3:2:2:1:	C[5a,6a]-3:C[5a]-3:P[6]-4:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O[6]-2:O[6]-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(P[6]O[6]2O)	C[5a](C[5a]C[5a,6a]P[6])(O[5a]C[5a,6a])(CCHH)	P[6](C[5a]C[5a,6a]C[5a])(O[6]C[6])2(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(P[6]O[6]2O){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]P[6])(O[5a]C[5a,6a])(CCHH){1|O<1>,2|C<3>,2|O<2>}	P[6](C[5a]C[5a,6a]C[5a])(O[6]C[6])2(O){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	125.7290	0.000	1	125.7290	0.000	1	125.7290	0.000	1	125.7290	0.000	1	129.4260	7.989	9	129.1974	7.624	10
727	727	849	0:SP2_SP2_SP3	C[5a]	C[5a]	P[6]	3:3:4:	3:4:2:	3:2:2:1:	C[5a]-3:N[5a]-3:P[6]-4:	C[5a]-3:C[5]-4:N[5a]-2:	C[5a]-3:N[6]-2:N[6]-2:F-1:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(P[6]N[6]2F)	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a])	P[6](C[5a]C[5a]N[5a])(N[6]P[6])2(F)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(P[6]N[6]2F){1|Fe<10>,2|C<4>,2|P<4>}	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]){1|F<1>,2|H<1>,2|N<2>,3|C<4>}	P[6](C[5a]C[5a]N[5a])(N[6]P[6])2(F){2|C<4>,3|N<2>,4|F<1>}	130.4410	0.000	1	130.4410	0.000	1	130.4410	0.000	1	130.4410	0.000	1	129.4260	7.989	9	129.1974	7.624	10
727	727	849	0:SP2_SP2_SP3	C[5a]	C[5a]	P[6]	3:3:4:	3:4:2:	3:2:2:2:	C[5a]-3:N[5a]-3:P[6]-4:	C[5a]-3:C[5]-4:N[5a]-2:	C[5a]-3:N[6]-2:N[6]-2:C-2:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(P[6]N[6]2C)	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a])	P[6](C[5a]C[5a]N[5a])(N[6]P[6])2(CC)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(P[6]N[6]2C){1|Fe<10>,2|C<4>,2|P<4>}	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]){1|C<2>,2|H<1>,2|N<2>,3|C<4>}	P[6](C[5a]C[5a]N[5a])(N[6]P[6])2(CC){4|Cl<1>,2|C<4>,3|N<2>}	128.5270	0.000	1	128.5270	0.000	1	128.5270	0.000	1	128.5270	0.000	1	129.4260	7.989	9	129.1974	7.624	10
727	727	849	0:SP2_SP2_SP3	C[5a]	C[5a]	P[6]	3:4:2:	3:4:3:	3:2:2:1:	C[5a]-3:P[6]-4:N[5a]-2:	C[5a]-3:C[5]-4:N[5a]-3:	C[5a]-3:N[6]-2:N[6]-2:F-1:	C[5a](C[5a]N[5a]C[5])(P[6]N[6]2F)(N[5a]N[5a])	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]C)	P[6](C[5a]C[5a]N[5a])(N[6]P[6])2(F)	C[5a](C[5a]N[5a]C[5])(P[6]N[6]2F)(N[5a]N[5a]){1|Fe<10>,2|P<4>,3|C<4>}	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]C){1|F<1>,2|C<4>,2|H<1>,2|N<2>}	P[6](C[5a]C[5a]N[5a])(N[6]P[6])2(F){1|C<4>,1|N<3>,2|N<2>,4|F<1>}	132.6320	0.000	1	132.6320	0.000	1	132.6320	0.000	1	132.6320	0.000	1	129.4260	7.989	9	129.1974	7.624	10
727	727	849	0:SP2_SP2_SP3	C[5a]	C[5a]	P[6]	4:3:2:	3:4:3:	3:3:2:2:	P[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:C[5]-4:N[5a]-3:	C[5a]-3:C[5a]-3:N[6]-2:N[6]-2:	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a])	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]C)	P[6](C[5a]C[5a]N[5a])2(N[6]P[6])2	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a]){1|Fe<10>,1|C<3>,1|N<2>,2|P<4>,3|C<4>}	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]C){1|C<3>,2|C<4>,2|H<1>,2|N<2>}	P[6](C[5a]C[5a]N[5a])2(N[6]P[6])2{4|Cl<1>,2|C<4>,2|N<3>,3|N<2>}	131.9710	0.000	1	132.4385	0.437	2	132.4385	0.437	2	132.4385	0.437	2	129.4260	7.989	9	129.1974	7.624	10
727	727	849	0:SP2_SP2_SP3	C[5a]	C[5a]	P[6]	4:3:2:	3:4:3:	3:3:2:2:	P[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:C[5]-4:N[5a]-3:	C[5a]-3:C[5a]-3:N[6]-2:N[6]-2:	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a])	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]C)	P[6](C[5a]C[5a]N[5a])2(N[6]P[6])2	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a]){1|Fe<10>,1|C<3>,1|N<3>,2|P<4>,3|C<4>}	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]C){1|C<3>,2|C<4>,2|H<1>,2|N<2>}	P[6](C[5a]C[5a]N[5a])2(N[6]P[6])2{4|Cl<1>,1|N<3>,3|C<4>,4|N<2>}	132.9060	0.000	1	132.4385	0.437	2	132.4385	0.437	2	132.4385	0.437	2	129.4260	7.989	9	129.1974	7.624	10
727	727	849	0:SP2_SP2_SP3	C[5a]	C[5a]	P[6]	4:3:3:	3:4:2:	3:3:2:2:	P[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:C[5]-4:N[5a]-2:	C[5a]-3:C[5a]-3:N[6]-2:N[6]-2:	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a]C)	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a])	P[6](C[5a]C[5a]N[5a])2(N[6]P[6])2	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a]C){1|Fe<10>,1|C<3>,1|N<2>,2|C<4>,2|P<4>}	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]){1|C<3>,2|H<1>,2|N<2>,3|C<4>}	P[6](C[5a]C[5a]N[5a])2(N[6]P[6])2{4|Cl<1>,1|N<3>,3|C<4>,4|N<2>}	129.7550	0.000	1	127.5427	4.451	3	127.5427	4.451	3	127.5427	4.451	3	129.4260	7.989	9	129.1974	7.624	10
727	727	849	0:SP2_SP2_SP3	C[5a]	C[5a]	P[6]	4:3:3:	3:4:2:	3:3:2:2:	P[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:C[5]-4:N[5a]-2:	C[5a]-3:C[5a]-3:N[6]-2:N[6]-2:	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a]C)	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a])	P[6](C[5a]C[5a]N[5a])2(N[6]P[6])2	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a]C){1|Fe<10>,1|C<3>,1|N<3>,2|C<4>,2|P<4>}	C[5a](C[5a]N[5a]P[6])(C[5]C[5]2Fe)(N[5a]N[5a]){1|C<3>,2|H<1>,2|N<2>,3|C<4>}	P[6](C[5a]C[5a]N[5a])2(N[6]P[6])2{4|Cl<1>,4|C<4>,5|N<2>}	126.4365	1.249	2	127.5427	4.451	3	127.5427	4.451	3	127.5427	4.451	3	129.4260	7.989	9	129.1974	7.624	10
727	727	849	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	P[6]	3:4:2:	3:3:3:	3:4:3:1:	C[5a,6]-3:P[6]-4:S[5a]-2:	C[5a,6]-3: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])	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]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>}	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]P[6])(C[5a]C[5a]H){1|C<4>,1|O<1>,1|S<2>,2|C<3>,2|H<1>}	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>}	121.0480	0.000	1	121.0480	0.000	1	121.0480	0.000	1	122.1150	2.277	2	122.1150	2.277	2	122.1150	2.277	2
727	727	849	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	P[6]	3:4:2:	3:3:3:	3:4:3:1:	C[5a,6]-3:P[6]-4:S[5a]-2:	C[5a,6]-3: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])	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]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>}	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]P[6])(C[5a]C[5a]H){1|C<4>,1|S<1>,1|S<2>,2|C<3>,2|H<1>}	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>}	123.1820	0.000	1	123.1820	0.000	1	123.1820	0.000	1	122.1150	2.277	2	122.1150	2.277	2	122.1150	2.277	2
727	727	853	5:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	C[3,5a]	3:3:3:	3:2:3:	4:3:2:	C[3,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[5a]-2:C[6a]-3:	N[3,5a]-4:C[5a,6a]-3:H[3]-2:	C[5a,6a](C[3,5a]N[3,5a]H[3])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[3,5a]C[6a])(N[5a]N[3,5a])(C[6a]C[6a]H)	C[3,5a](N[3,5a]C[6a]N[5a]H[3])(C[5a,6a]C[5a,6a]C[6a])(H[3]N[3,5a])	C[5a,6a](C[3,5a]N[3,5a]H[3])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[3,5a]C[6a])(N[5a]N[3,5a])(C[6a]C[6a]H){1|H<2>,2|C<3>,2|H<1>}	C[3,5a](N[3,5a]C[6a]N[5a]H[3])(C[5a,6a]C[5a,6a]C[6a])(H[3]N[3,5a]){1|H<1>,4|C<3>}	100.5980	0.000	1	100.5980	0.000	1	100.5980	0.000	1	100.5980	0.000	1	100.5980	0.000	1	100.5980	0.000	1
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[6,6a]-3:H-1:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]N[5a]C[6])(N[6]C[6,6a]H)	C[5a,6a](C[5a,6]N[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[6,6a]C[6,6a]C[6a])(H)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]N[5a]C[6])(N[6]C[6,6a]H){1|H<1>,1|O<1>,5|C<3>}	C[5a,6a](C[5a,6]N[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){3|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[6,6a]C[6,6a]C[6a])(H){1|H<1>,1|N<3>,5|C<3>}	130.1430	0.000	1	130.1430	0.000	1	130.1430	0.000	1	130.1430	0.000	1	132.1985	8.021	18	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:C[6a]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]S[5a]S[6])(N[6]C[5a,6]C[6a])	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	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,6a]C[5a,6a]C[6a])(C[5a,6]S[5a]S[6])(N[6]C[5a,6]C[6a]){1|H<1>,1|S<2>,5|C<3>}	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|S<2>,2|H<1>,3|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>}	123.2280	0.000	1	123.2280	0.000	1	123.2280	0.000	1	126.2820	18.654	2	132.1985	8.021	18	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[6a]-3:C[6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(N[6]C[6a]C[6])	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]O)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(N[6]C[6a]C[6]){1|H<1>,2|C<4>,2|O<1>,4|C<3>}	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]O){1|N<3>,2|C<4>,2|H<1>,5|C<3>}	129.3360	0.000	1	129.3360	0.000	1	129.3360	0.000	1	126.2820	18.654	2	132.1985	8.021	18	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[6,6a]-3:C-4:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]C[6,6a]C)	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(CH3)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]C[6,6a]C){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|F<1>,1|H<1>,1|N<2>,2|C<3>,2|C<4>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(CH3){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	134.7350	0.000	1	134.7350	0.000	1	134.7350	0.000	1	134.7350	0.000	1	132.1985	8.021	18	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:B[6]-4:C[6a]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[6]C[6a]B[6])	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(B[6]N[5a,6]FF)(C[6a]C[6a]2)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[6]C[6a]B[6]){1|N<3>,2|F<1>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|B<4>,3|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(B[6]N[5a,6]FF)(C[6a]C[6a]2){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	132.8390	0.000	1	133.0158	0.216	10	133.0158	0.216	10	133.0158	0.216	10	132.1985	8.021	18	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:B[6]-4:C[6a]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[6]C[6a]B[6])	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(B[6]N[5a,6]FF)(C[6a]C[6a]2)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[6]C[6a]B[6]){1|N<3>,2|F<1>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|B<4>,3|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(B[6]N[5a,6]FF)(C[6a]C[6a]2){1|N<3>,2|C<4>,6|C<3>}	132.6105	0.165	4	133.0158	0.216	10	133.0158	0.216	10	133.0158	0.216	10	132.1985	8.021	18	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:B[6]-4:C[6a]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[6]C[6a]B[6])	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(B[6]N[5a,6]FF)(C[6a]C[6a]2)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[6]C[6a]B[6]){1|N<3>,2|F<1>,2|H<1>,5|C<3>}	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|B<4>,3|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(B[6]N[5a,6]FF)(C[6a]C[6a]2){1|N<3>,2|H<1>,6|C<3>}	133.0230	0.192	2	133.0158	0.216	10	133.0158	0.216	10	133.0158	0.216	10	132.1985	8.021	18	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:B[6]-4:C[6a]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[6]C[6a]B[6])	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(B[6]N[5a,6]FF)(C[6a]C[6a]2)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[6]C[6a]B[6]){1|Pd<4>,1|H<1>,1|N<3>,2|F<1>,5|C<3>}	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|Pd<4>,1|B<4>,2|H<1>,3|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(B[6]N[5a,6]FF)(C[6a]C[6a]2){1|N<3>,2|C<4>,6|C<3>}	133.6103	0.199	3	133.0158	0.216	10	133.0158	0.216	10	133.0158	0.216	10	132.1985	8.021	18	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:3:	3:3:3:	3:4:4:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[6]-4:S-4:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(N[6]C[6]S)	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(SC[6a]OO)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(N[6]C[6]S){2|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(SC[6a]OO){1|N<3>,2|H<1>,3|C<3>}	129.0680	0.000	1	129.0680	0.000	1	132.9932	8.625	4	132.9932	8.625	4	132.1985	8.021	18	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:3:	3:3:3:	3:4:4:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[6]-4:S-4:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6])(N[6]C[6]S)	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6])(N[6]C[6]S){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO){1|Br<1>,1|C<4>,1|O<2>,5|C<3>}	135.1780	0.000	1	134.3017	2.665	3	132.9932	8.625	4	132.9932	8.625	4	132.1985	8.021	18	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:3:	3:3:3:	3:4:4:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[6]-4:S-4:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6])(N[6]C[6]S)	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6])(N[6]C[6]S){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO){1|Cl<1>,1|C<4>,1|O<2>,5|C<3>}	135.3090	0.000	1	134.3017	2.665	3	132.9932	8.625	4	132.9932	8.625	4	132.1985	8.021	18	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:3:	3:3:3:	3:4:4:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[6]-4:S-4:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6])(N[6]C[6]S)	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6])(N[6]C[6]S){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO){1|H<1>,1|O<2>,5|C<3>}	132.4180	0.000	1	134.3017	2.665	3	132.9932	8.625	4	132.9932	8.625	4	132.1985	8.021	18	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6,6]	3:3:3:	3:3:1:	3:3:3:	C[5a,6]-3:N[6,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[6,6]C[6,6]C[6])(C[5a]C[5a]H)	C[5a](C[5a,6]C[5a,6]N[6,6])(C[5a]N[5a]C)(H)	N[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6]S[6])(C[6]C[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[6,6]C[6,6]C[6])(C[5a]C[5a]H){1|Ni<4>,1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a,6]C[5a,6]N[6,6])(C[5a]N[5a]C)(H){1|Ni<4>,3|C<3>}	N[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6]S[6])(C[6]C[6]H){1|N<3>,3|C<3>,3|H<1>}	128.3160	0.000	1	128.3160	0.000	1	128.3160	0.000	1	128.3160	0.000	1	128.3160	0.000	1	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:3:	3:2:3:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-2:C-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|N<2>,2|C<4>,3|H<1>}	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){2|C<4>,2|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)(H){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	132.9913	0.531	3	132.9913	0.282	3	133.1450	0.283	4	133.1450	0.283	4	130.0268	9.265	29	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:3:	3:2:3:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-2:C-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]H)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(CC[6a]O)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(H)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]H){1|C<4>,4|H<1>}	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(CC[6a]O){1|H<1>,2|C<4>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>,2|N<2>}	133.6060	0.000	1	133.6060	0.000	1	133.1450	0.283	4	133.1450	0.283	4	130.0268	9.265	29	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:3:	3:2:4:	3:3:1:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-2:C-4:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]N[5a]O[6])(C[5a]N[5a]C)(N[6]C[6]H)	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CH3)	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]O)(H)	C[5a,6](C[5a,6]N[5a]O[6])(C[5a]N[5a]C)(N[6]C[6]H){1|C<3>,1|C<4>,1|O<1>}	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CH3){1|H<1>,1|O<2>,2|C<3>}	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]O)(H){1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}	133.4510	0.000	1	133.4510	0.000	1	133.4510	0.000	1	133.4510	0.000	1	130.0268	9.265	29	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:3:	3:3:1:	3:3:1:	C[5a,6]-3:N[6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6,6a]-3:H-1:	C[5a,6](C[5a,6]N[5a]C[6])(N[6]C[6,6a]H)(C[5a]C[5a]H)	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]C)(H)	N[6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[6]C[6,6a]H)(C[5a]C[5a]H){1|Ni<4>,4|C<3>}	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]C)(H){1|Ni<4>,1|H<1>,2|C<3>}	N[6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(H){1|N<3>,2|H<1>,4|C<3>}	132.6920	0.000	1	132.6920	0.000	1	132.6920	0.000	1	132.6920	0.000	1	130.0268	9.265	29	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:3:	3:3:1:	3:3:3:	C[5a,6]-3:N[6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a,6]-3:C[6a]-3:	C[5a,6](C[5a,6]S[5a]S[6])(N[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]S[5a]H)(H)	N[6](C[5a,6]C[5a,6]C[5a])2(C[6a]C[6a]2)	C[5a,6](C[5a,6]S[5a]S[6])(N[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]S[5a]H)(H){1|S<2>,2|C<3>}	N[6](C[5a,6]C[5a,6]C[5a])2(C[6a]C[6a]2){3|S<2>,4|C<3>,4|H<1>}	125.3552	0.939	4	125.3552	0.882	4	125.3552	0.882	4	125.3552	0.882	4	130.0268	9.265	29	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:3:	3:3:1:	3:3:4:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-3:O-1:	C[5a,6]-3:C[6]-3:C-4:	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]O)(N[6]C[6]C)	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[6a]N[5a])(O)	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]O)(CH3)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]O)(N[6]C[6]C){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[6a]N[5a])(O){3|C<3>,3|C<4>}	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]O)(CH3){1|C<4>,1|O<1>,2|H<1>,2|N<3>}	128.0450	0.000	1	128.0450	0.000	1	128.0450	0.000	1	128.5810	0.575	2	130.0268	9.265	29	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:3:	3:3:1:	3:3:4:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-3:C-4:	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(N[6]C[6]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6])(H)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6,6a]O)(CH3)	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(N[6]C[6]C){1|O<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6])(H){1|C<4>,1|H<1>,4|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6,6a]O)(CH3){1|H<1>,4|C<3>}	129.1170	0.000	1	129.1170	0.000	1	129.1170	0.000	1	128.5810	0.575	2	130.0268	9.265	29	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:3:	3:3:1:	3:4:3:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C-3:	C[5a,6](C[5a,6]C[6,6a]S[5a])(C[5a]C[5a]H)(N[6]C[6]C)	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]S[5a]H)(H)	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(CC[6a]O)	C[5a,6](C[5a,6]C[6,6a]S[5a])(C[5a]C[5a]H)(N[6]C[6]C){2|C<3>,3|H<1>}	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(CC[6a]O){1|H<1>,1|S<2>,3|C<3>}	127.2340	0.000	1	127.2340	0.000	1	127.2340	0.000	1	127.2340	0.000	1	130.0268	9.265	29	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:3:	3:3:3:	3:3:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[6a]N[5a])(CHO)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6a]C[6])(H)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H){1|H<1>,4|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[6a]N[5a])(CHO){1|C<4>,1|H<1>,3|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6a]C[6])(H){1|C<4>,1|N<2>,5|C<3>}	132.6840	0.000	1	132.4675	0.094	2	132.4675	0.094	2	132.2900	4.355	5	130.0268	9.265	29	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:3:	3:3:3:	3:3:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[6a]N[5a])(CHO)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6a]C[6])(H)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H){2|H<1>,3|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[6a]N[5a])(CHO){1|C<4>,1|H<1>,3|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6a]C[6])(H){1|C<4>,1|N<2>,5|C<3>}	132.2510	0.000	1	132.4675	0.094	2	132.4675	0.094	2	132.2900	4.355	5	130.0268	9.265	29	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:3:	3:3:3:	3:3:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:C[6,6a]-3:H-1:	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(N[6]C[6,6a]H)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]N)(C[6a]C[6a]2)	N[6](C[5a,6]N[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(N[6]C[6,6a]H){1|N<3>,2|H<1>,5|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]N)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|H<1>,5|C<3>}	130.4790	0.175	2	130.4790	0.031	2	130.4790	0.031	2	132.2900	4.355	5	130.0268	9.265	29	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:3:	3:3:3:	3:3:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:N-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]N)(N[6]C[6]H)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]N)(NOO)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]N[6]N)(H)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]N)(N[6]C[6]H){1|N<2>,3|N<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]N)(NOO){1|H<1>,2|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]N[6]N)(H){1|N<2>,1|N<3>,2|C<3>}	135.5570	0.000	1	135.5570	0.000	1	135.5570	0.000	1	132.2900	4.355	5	130.0268	9.265	29	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-3:C-3:	C[5a,6]-3:C[6]-3:C-4:	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]C)	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(COO)	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]O)(CC[6a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]C){1|O<1>,2|C<4>,3|H<1>}	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>,2|C<4>}	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]O)(CC[6a]HH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	131.7610	0.608	2	131.7610	0.370	2	131.7610	0.370	2	131.7610	0.370	2	130.0268	9.265	29	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:3:	3:3:4:	3:3:4:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-3:S-4:	C[5a,6]-3:C[6]-3:C-4:	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]S)(N[6]C[6]C)	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(SC[6a]OO)	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]O)(CC[6a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]S)(N[6]C[6]C){1|O<1>,2|C<4>,3|H<1>}	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]O)(CC[6a]HH){1|C<3>,1|C<4>,1|N<3>,1|S<4>,2|H<1>}	132.0400	0.000	1	132.0400	0.000	1	132.0400	0.000	1	132.3355	0.175	2	130.0268	9.265	29	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:3:	3:3:4:	3:3:4:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[6,6a]-3:C-4:	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(N[6]C[6,6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6])(CCHH)	N[6](C[5a,6]N[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(CH3)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(N[6]C[6,6a]C){1|O<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6])(CCHH){1|C<4>,1|H<1>,4|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(CH3){1|C<4>,1|H<1>,5|C<3>}	132.6310	0.000	1	132.6310	0.000	1	132.6310	0.000	1	132.3355	0.175	2	130.0268	9.265	29	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:3:	3:3:4:	3:4:4:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-3:C-4:	C[5a,6]-3:S[6]-4:C-4:	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(N[6]S[6]C)	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]N[5a]C)(CH3)	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(N[6]S[6]C){1|C<4>,2|C<3>,2|O<1>}	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|S<4>}	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	128.5840	0.501	6	128.5840	0.251	6	128.5840	0.251	6	128.5840	0.251	6	130.0268	9.265	29	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:3:	3:4:2:	3:4:4:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[5]-4:S[5a]-2:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](C[5a,6]C[5a]N[6])(C[5a]S[5a]C[5])(N[6]C[6]C)	C[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]2Fe)(S[5a]C[5a])	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(CH3)	C[5a,6](C[5a,6]C[5a]N[6])(C[5a]S[5a]C[5])(N[6]C[6]C){1|Fe<10>,2|H<1>,5|C<4>}	C[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]2Fe)(S[5a]C[5a]){1|N<3>,2|H<1>,5|C<4>}	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|N<3>,1|S<2>,2|H<1>}	125.0910	0.000	1	125.0910	0.000	1	125.0910	0.000	1	125.0910	0.000	1	130.0268	9.265	29	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N[6]	3:2:3:	3:3:3:	3:4:4:	C[5a,6a]-3:N[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(N[6]C[6]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N[6])(C[6a]C[6a]H)	N[6](C[5a]C[5a,6a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(N[6]C[6]2){2|C<3>,2|C<4>,6|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N[6])(C[6a]C[6a]H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	N[6](C[5a]C[5a,6a]N[5a])(C[6]C[6]HH)2{1|N<3>,1|S<2>,2|C<3>,4|H<1>}	127.9300	0.000	1	128.1877	0.386	3	128.1877	0.386	3	128.1877	0.386	3	126.7912	4.060	5	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N[6]	3:2:3:	3:3:3:	3:4:4:	C[5a,6a]-3:N[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(N[6]C[6]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N[6])(C[6a]C[6a]H)	N[6](C[5a]C[5a,6a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(N[6]C[6]2){2|C<3>,2|C<4>,6|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N[6])(C[6a]C[6a]H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	N[6](C[5a]C[5a,6a]N[5a])(C[6]C[6]HH)2{2|C<3>,2|N<3>,4|H<1>}	128.3165	0.820	2	128.1877	0.386	3	128.1877	0.386	3	128.1877	0.386	3	126.7912	4.060	5	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N[6]	3:3:3:	3:3:3:	3:4:4:	C[5a,6a]-3:C[5a]-3:N[6]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[6]C[6]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N[6])(C[6a]C[6a]H)	N[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]HH)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[6]C[6]2){2|C<3>,3|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N[6])(C[6a]C[6a]H){1|C<3>,3|C<4>,3|H<1>}	N[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]HH)2{1|N<3>,1|N<4>,2|C<3>,5|H<1>}	124.6965	0.917	2	124.6965	0.841	2	124.6965	0.841	2	124.6965	0.841	2	126.7912	4.060	5	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:2:3:	3:2:2:	3:4:4:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:N[5a]-2:C-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)	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CN)	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>}	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CN){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>}	131.0690	0.000	1	131.0690	0.000	1	131.0690	0.000	1	131.0690	0.000	1	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:2:3:	3:2:3:	3:4:4:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:N[5a]-2:C-3:	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)	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CNN)	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>}	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CNN){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>}	132.7560	0.000	1	132.7560	0.000	1	132.7560	0.000	1	132.7560	0.000	1	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:2:3:	3:3:1:	3:4:4:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a,5a]-3:C[5a]-3:H-1:	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)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]N[6])(H)	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>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]N[6])(H){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>}	128.2850	0.000	1	128.2850	0.000	1	128.2850	0.000	1	128.2850	0.000	1	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:2:3:	3:3:2:	3:4:4:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:S-2:	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)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]S)(SS)	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>}	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]S)(SS){1|N<3>,2|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>}	128.4795	0.878	2	128.4795	0.770	2	128.4795	0.770	2	128.4795	0.770	2	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:2:3:	3:3:3:	3:4:4:	C[5a]-3:N[5a]-2:N[6]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(N[6]C[6]2)	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a]C)(NOO)	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(N[6]C[6]2){3|C<4>,5|H<1>}	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a]C)(NOO){1|H<1>,2|C<4>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|C<3>,1|O<2>,2|N<3>,4|H<1>}	129.7273	0.276	3	129.7273	0.076	3	129.7273	0.076	3	129.5052	0.248	4	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:2:3:	3:3:3:	3:4:4:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:C-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)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(CC[6a]O)	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>}	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(CC[6a]O){1|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>}	128.8390	0.000	1	128.8390	0.000	1	128.8390	0.000	1	129.5052	0.248	4	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:3:2:	3:3:1:	3:3:3:	N[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:H-1:	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])	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(H)	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>}	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(H){1|N<3>,2|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>}	129.4995	0.361	2	129.4995	0.131	2	129.4995	0.131	2	129.4995	0.131	2	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:3:3:	3:2:3:	3:4:4:	C[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(N[6]C[6]2)	C[5a](C[5a]C[5a]N[6])(S[5a]C[5a])(COO)	N[6](C[5a]C[5a]2)(C[6]C[6]HH)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(N[6]C[6]2){3|C<4>,4|H<1>}	C[5a](C[5a]C[5a]N[6])(S[5a]C[5a])(COO){1|C<3>,3|C<4>}	N[6](C[5a]C[5a]2)(C[6]C[6]HH)2{1|O<2>,1|S<2>,3|C<3>,4|H<1>}	123.3390	0.000	1	123.3390	0.000	1	123.3390	0.000	1	131.1153	15.545	6	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:3:3:	3:2:3:	3:4:4:	C[5a]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2)	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO)	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2){3|C<4>,4|H<1>}	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO){4|C<4>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,4|H<1>}	132.1775	0.313	4	132.1775	0.098	4	132.1775	0.098	4	131.1153	15.545	6	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:3:3:	3:2:3:	3:4:4:	N[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(N[6]C[6]2)	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO)	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(N[6]C[6]2){2|C<3>,3|C<4>,4|H<1>}	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO){1|C<3>,3|C<4>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|C<4>,1|N<2>,1|N<3>,2|C<3>,4|H<1>}	134.6430	0.000	1	134.6430	0.000	1	134.6430	0.000	1	131.1153	15.545	6	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:3:3:	3:3:1:	3:4:4:	C[5a,6a]-3:C[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[6]C[6]2)	C[5a](C[5a]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(H)	N[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]HH)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[6]C[6]2){2|C<3>,3|C<4>,5|H<1>}	C[5a](C[5a]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(H){2|C<3>,2|C<4>}	N[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]HH)2{1|N<3>,1|N<4>,2|C<3>,5|H<1>}	128.2905	0.639	2	128.2905	0.408	2	128.2905	0.408	2	126.8407	6.510	3	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:3:3:	3:3:1:	3:4:4:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(N[6]C[6]2)	C[5a](C[5a]N[5a,6]N[6])(C[5a]C[5a,6]H)(H)	N[6](C[5a]N[5a,6]C[5a])(C[6]C[6]HH)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(N[6]C[6]2){1|C<3>,1|N<3>,2|C<4>,2|F<1>,5|H<1>}	C[5a](C[5a]N[5a,6]N[6])(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>,2|C<4>}	N[6](C[5a]N[5a,6]C[5a])(C[6]C[6]HH)2{1|B<4>,1|O<2>,2|C<3>,5|H<1>}	123.9410	0.000	1	123.9410	0.000	1	123.9410	0.000	1	126.8407	6.510	3	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:3:3:	3:3:2:	3:4:3:	C[5a]-3:N[5a]-3:N[6]-3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6]-4:C[6]-3:	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(N[6]C[6]2)	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(SS)	N[6](C[5a]C[5a]N[5a])(C[6]C[5a,6]CS)(C[6]N[6]C)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(N[6]C[6]2){1|C<3>,1|C<4>,1|N<2>,1|S<2>,2|C<2>}	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(SS){1|C<3>,2|C<4>}	N[6](C[5a]C[5a]N[5a])(C[6]C[5a,6]CS)(C[6]N[6]C){1|C<4>,1|N<2>,1|S<2>,3|C<3>}	130.5210	0.000	1	130.5210	0.000	1	130.5210	0.000	1	130.5210	0.000	1	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:3:3:	3:3:2:	3:4:4:	C[5a]-3:N[5a]-3:N[6]-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(N[6]C[6]2)	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]O)(CN)	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(N[6]C[6]2){1|O<1>,2|C<4>,5|H<1>}	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]O)(CN){2|C<4>,2|H<1>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|C<2>,1|C<3>,1|C<4>,1|N<3>,5|H<1>}	131.9970	0.000	1	131.9970	0.000	1	131.9970	0.000	1	131.9970	0.000	1	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:C[6]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(N[6]C[6]2)	C[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(C[6a]C[6a]2)	N[6](C[5a]C[5a]2)(C[6]C[6]H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(N[6]C[6]2){4|H<1>,6|C<3>}	C[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	N[6](C[5a]C[5a]2)(C[6]C[6]H)2{1|N<3>,2|H<1>,4|C<3>}	124.9010	0.000	1	124.9010	0.000	1	124.9010	0.000	1	125.2330	0.220	2	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6]-3:C[6]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(N[6]C[6]2)	C[5a](C[5a]C[5a]N[6])(C[6a]C[6a]2)(N[5a]C[5a]H)	N[6](C[5a]C[5a]2)(C[6]C[6]H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(N[6]C[6]2){4|H<1>,6|C<3>}	C[5a](C[5a]C[5a]N[6])(C[6a]C[6a]2)(N[5a]C[5a]H){3|H<1>,5|C<3>}	N[6](C[5a]C[5a]2)(C[6]C[6]H)2{1|N<3>,2|H<1>,4|C<3>}	125.5650	0.000	1	125.5650	0.000	1	125.5650	0.000	1	125.2330	0.220	2	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:3:3:	3:3:3:	3:4:4:	C[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(N[6]C[6]2)	C[5a](C[5a]C[5a]N[6])(C[5a]S[5a]C)(COO)	N[6](C[5a]C[5a]2)(C[6]C[6]HH)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(N[6]C[6]2){3|C<4>,4|H<1>}	C[5a](C[5a]C[5a]N[6])(C[5a]S[5a]C)(COO){1|C<3>,2|C<4>}	N[6](C[5a]C[5a]2)(C[6]C[6]HH)2{1|O<2>,1|S<2>,3|C<3>,4|H<1>}	125.6060	0.000	1	125.6060	0.000	1	125.6060	0.000	1	126.8867	3.338	3	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:3:3:	3:3:3:	3:4:4:	C[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(N[6]C[6]2)	C[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(NOO)	N[6](C[5a]C[5a]2)(C[6]C[6]HH)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(N[6]C[6]2){2|C<4>,6|H<1>}	C[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(NOO){1|C<3>,1|H<1>,2|C<4>}	N[6](C[5a]C[5a]2)(C[6]C[6]HH)2{1|C<4>,2|C<3>,2|N<3>,4|H<1>}	126.0750	0.000	1	126.0750	0.000	1	126.0750	0.000	1	126.8867	3.338	3	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP2	C[5a]	C[5a]	N[6]	3:3:3:	3:3:3:	3:4:4:	C[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(N[6]C[6]2)	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(COO)	N[6](C[5a]C[5a]2)(C[6]C[6]HH)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(N[6]C[6]2){2|C<4>,6|H<1>}	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(COO){1|H<1>,1|N<3>,2|C<4>}	N[6](C[5a]C[5a]2)(C[6]C[6]HH)2{1|C<4>,2|C<3>,2|N<3>,4|H<1>}	128.9790	0.000	1	128.9790	0.000	1	128.9790	0.000	1	126.8867	3.338	3	129.1462	8.215	27	129.9946	9.957	80
727	727	856	0:SP2_SP2_SP3	C[5a,6]	C[5a,6a]	N[6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:C[6a]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]S[5a]S[6])(N[6]C[5a,6]C[6a])	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])2(C[6a]C[6a]2)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]S[5a]S[6])(N[6]C[5a,6]C[6a]){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|S<2>,2|H<1>,3|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])2(C[6a]C[6a]2){2|H<1>,3|S<2>,6|C<3>}	124.7175	0.528	2	124.7175	0.279	2	124.7175	0.279	2	124.7175	0.279	2	126.8457	13.727	3	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a,6]	C[5a,6a]	N[6]	3:3:3:	3:3:3:	3:4:4:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5,6]-4:S-4:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6])(N[6]C[5,6]S)	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6])(N[6]C[5,6]S){2|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H){1|C<3>,1|S<4>,2|C<4>,2|H<1>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6]C[5]H)(SC[6a]OO){2|C<4>,2|H<1>,2|O<2>,3|C<3>}	131.1020	0.000	1	131.1020	0.000	1	131.1020	0.000	1	131.1020	0.000	1	126.8457	13.727	3	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a,6]	C[5a]	N[6,6]	3:3:3:	3:3:1:	3:4:4:	C[5a,6]-3:N[6,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6,6]-4:C[6]-4:	C[5a,6](C[5a,6]S[5a]C[6])(N[6,6]C[6,6]C[6])(C[5a]C[5a]H)	C[5a](C[5a,6]C[5a,6]N[6,6])(C[5a]S[5a]H)(H)	N[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6]N[6,6]HH)(C[6]C[5a,6]HH)	C[5a,6](C[5a,6]S[5a]C[6])(N[6,6]C[6,6]C[6])(C[5a]C[5a]H){1|C<3>,1|N<3>,7|H<1>}	C[5a](C[5a,6]C[5a,6]N[6,6])(C[5a]S[5a]H)(H){3|C<4>}	N[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6]N[6,6]HH)(C[6]C[5a,6]HH){1|C<4>,1|H<1>,2|C<3>,2|S<2>}	123.6520	0.081	2	123.6520	0.006	2	123.6520	0.006	2	123.6520	0.006	2	123.6520	0.006	2	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a,6]	C[5a]	N[6]	3:3:3:	3:2:1:	3:4:4:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:S[6]-4:C-4:	C[5a,6](N[5a,6]C[6,6a]N[5a])(C[5a]N[5a]H)(N[6]S[6]C)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(H)	N[6](C[5a,6]N[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	C[5a,6](N[5a,6]C[6,6a]N[5a])(C[5a]N[5a]H)(N[6]S[6]C){2|C<3>,2|O<1>}	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|S<4>}	N[6](C[5a,6]N[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){1|H<1>,2|C<3>,2|N<2>}	132.8850	0.000	1	132.8850	0.000	1	132.8850	0.000	1	132.8850	0.000	1	132.7649	7.415	33	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a,6]	C[5a]	N[6]	3:3:3:	3:2:2:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-2:C-2:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CN)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|N<2>,2|C<4>,3|H<1>}	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CN){2|C<4>,2|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	135.7594	0.590	5	135.7594	0.348	5	135.5217	0.617	6	135.5217	0.617	6	132.7649	7.415	33	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a,6]	C[5a]	N[6]	3:3:3:	3:2:2:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-2:C-2:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CN)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]HH)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|C<4>,1|N<2>,4|H<1>}	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CN){2|C<4>,2|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]HH)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	134.3330	0.000	1	134.3330	0.000	1	135.5217	0.617	6	135.5217	0.617	6	132.7649	7.415	33	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a,6]	C[5a]	N[6]	3:3:3:	3:2:3:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-2:C-3:	C[5a,6]-3:C[6]-4:D-1:	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]D)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(D)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]D){1|C<4>,1|N<3>,4|H<1>}	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){1|D<1>,1|H<1>,2|C<4>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(D){1|C<4>,1|H<1>,1|N<2>,1|O<2>,2|C<3>}	133.9250	0.000	1	133.9250	0.000	1	133.9250	0.000	1	133.6067	0.629	16	132.7649	7.415	33	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a,6]	C[5a]	N[6]	3:3:3:	3:2:3:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-2:C-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|N<2>,2|C<4>,3|H<1>}	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){2|C<4>,2|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>,2|C<3>}	134.0860	1.287	3	133.5115	0.695	13	133.5855	0.667	15	133.6067	0.629	16	132.7649	7.415	33	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a,6]	C[5a]	N[6]	3:3:3:	3:2:3:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-2:C-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|N<2>,2|C<4>,3|H<1>}	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){2|C<4>,2|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)(H){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	133.3392	0.645	10	133.5115	0.695	13	133.5855	0.667	15	133.6067	0.629	16	132.7649	7.415	33	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a,6]	C[5a]	N[6]	3:3:3:	3:2:3:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-2:C-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]HH)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|C<4>,1|N<2>,4|H<1>}	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){2|C<4>,2|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]HH)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>,2|C<3>}	134.5460	0.000	1	134.0660	0.461	2	133.5855	0.667	15	133.6067	0.629	16	132.7649	7.415	33	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a,6]	C[5a]	N[6]	3:3:3:	3:2:3:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-2:C-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]HH)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|C<4>,1|N<2>,4|H<1>}	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){2|C<4>,2|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]HH)(H){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	133.5860	0.000	1	134.0660	0.461	2	133.5855	0.667	15	133.6067	0.629	16	132.7649	7.415	33	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a,6]	C[5a]	N[6]	3:3:3:	3:2:3:	3:4:4:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-2:C-3:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]C)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(CC[6a]O)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CH3)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]C){1|C<4>,4|H<1>}	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(CC[6a]O){3|C<4>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,2|H<1>,2|N<2>}	135.2330	0.000	1	135.2330	0.000	1	135.2330	0.000	1	135.2330	0.000	1	132.7649	7.415	33	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a,6]	C[5a]	N[6]	3:3:3:	3:3:1:	3:3:3:	C[5a,6]-3:N[6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a,6]-3:C[6a]-3:	C[5a,6](C[5a,6]S[5a]S[6])(N[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]S[5a]H)(H)	N[6](C[5a,6]C[5a,6]C[5a])2(C[6a]C[6a]2)	C[5a,6](C[5a,6]S[5a]S[6])(N[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]S[5a]H)(H){1|S<2>,2|C<3>}	N[6](C[5a,6]C[5a,6]C[5a])2(C[6a]C[6a]2){3|S<2>,4|C<3>,4|H<1>}	126.3850	0.274	2	126.3850	0.075	2	126.3850	0.075	2	126.3850	0.075	2	132.7649	7.415	33	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a,6]	C[5a]	N[6]	3:3:3:	3:3:2:	3:4:4:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:S[6]-4:C-4:	C[5a,6](N[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(N[6]S[6]C)	C[5a](C[5a,6]N[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[6](C[5a,6]N[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	C[5a,6](N[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(N[6]S[6]C){2|O<1>,4|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){2|N<2>,3|C<3>}	134.0710	0.000	1	134.0710	0.000	1	134.0710	0.000	1	134.0710	0.000	1	132.7649	7.415	33	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a,6]	C[5a]	N[6]	3:3:3:	3:3:3:	3:3:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:C[6,6a]-3:H-1:	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(N[6]C[6,6a]H)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]N)(C[6a]C[6a]2)	N[6](C[5a,6]N[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(N[6]C[6,6a]H){1|N<3>,2|H<1>,5|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]N)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|H<1>,5|C<3>}	129.9050	0.000	1	129.9050	0.000	1	129.9050	0.000	1	129.9050	0.000	1	132.7649	7.415	33	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a,6]	C[5a]	N[6]	3:3:3:	3:3:3:	3:4:4:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:S[6]-4:C-4:	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(N[6]S[6]C)	C[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a]H)	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(N[6]S[6]C){1|H<1>,2|O<1>,4|C<3>}	C[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a]H){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){1|N<2>,1|N<3>,3|C<3>}	130.7400	0.000	1	130.7400	0.000	1	130.7400	0.000	1	130.7400	0.000	1	132.7649	7.415	33	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a,6]	C[5a]	N[6]	3:3:3:	3:3:4:	3:4:4:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-3:C-4:	C[5a,6]-3:S[6]-4:C-4:	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(N[6]S[6]C)	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]N[5a]C)(CH3)	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(N[6]S[6]C){1|C<4>,2|C<3>,2|O<1>}	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|S<4>}	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	128.7000	0.231	4	128.7000	0.053	4	128.7000	0.053	4	128.7000	0.053	4	132.7649	7.415	33	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	N[6]	3:2:3:	3:3:3:	3:4:4:	C[5a,6a]-3:N[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(N[6]C[6]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N[6])(C[6a]C[6a]H)	N[6](C[5a]C[5a,6a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(N[6]C[6]2){2|C<3>,2|C<4>,6|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N[6])(C[6a]C[6a]H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	N[6](C[5a]C[5a,6a]N[5a])(C[6]C[6]HH)2{1|N<3>,1|N<4>,2|C<3>,4|H<1>}	130.9930	0.000	1	130.9930	0.000	1	125.7340	20.783	3	125.7340	20.783	3	125.3220	14.534	4	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	N[6]	3:2:3:	3:3:3:	3:4:4:	C[5a,6a]-3:N[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])(N[6]C[6]2)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]N[5a]N[6])(C[6a]C[6a]H)	N[6](C[5a]C[5a,6a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])(N[6]C[6]2){2|C<3>,2|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]N[5a]N[6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	N[6](C[5a]C[5a,6a]N[5a])(C[6]C[6]HH)2{1|N<3>,1|S<2>,2|C<3>,4|H<1>}	123.3050	0.000	1	123.1045	0.080	2	125.7340	20.783	3	125.7340	20.783	3	125.3220	14.534	4	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	N[6]	3:2:3:	3:3:3:	3:4:4:	C[5a,6a]-3:N[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])(N[6]C[6]2)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]N[5a]N[6])(C[6a]C[6a]H)	N[6](C[5a]C[5a,6a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])(N[6]C[6]2){2|C<3>,2|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]N[5a]N[6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	N[6](C[5a]C[5a,6a]N[5a])(C[6]C[6]HH)2{1|N<4>,1|S<2>,2|C<3>,4|H<1>}	122.9040	0.000	1	123.1045	0.080	2	125.7340	20.783	3	125.7340	20.783	3	125.3220	14.534	4	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	N[6]	3:3:3:	3:3:3:	3:4:4:	C[5a,6a]-3:C[5a]-3:N[6]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[6]C[6]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N[6])(C[6a]C[6a]H)	N[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]HH)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[6]C[6]2){1|S<4>,2|C<3>,2|C<4>,5|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N[6])(C[6a]C[6a]H){1|C<3>,1|S<4>,2|C<4>,3|H<1>}	N[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]HH)2{1|N<3>,1|N<4>,2|C<3>,5|H<1>}	124.0860	0.000	1	124.0860	0.000	1	124.0860	0.000	1	124.0860	0.000	1	125.3220	14.534	4	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a]	N[6]	3:2:3:	3:2:2:	3:4:4:	C[5a]-3:N[5a]-2:N[6]-3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(N[6]C[6]2)	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NN)	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NN){2|C<4>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{2|N<2>,2|O<2>,4|H<1>}	129.7780	0.000	1	129.7780	0.000	1	129.7780	0.000	1	127.8180	7.683	2	131.0612	16.262	23	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a]	N[6]	3:2:3:	3:2:2:	3:4:4:	C[5a]-3:N[5a]-2:N[6]-3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]N[5a]O)(N[5a]S[5a])(N[6]C[6]2)	C[5a](C[5a]N[5a]N[6])(N[5a]S[5a])(OC)	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a]N[5a]O)(N[5a]S[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	C[5a](C[5a]N[5a]N[6])(N[5a]S[5a])(OC){2|C<4>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|N<2>,1|S<2>,2|O<2>,4|H<1>}	125.8580	0.000	1	125.8580	0.000	1	125.8580	0.000	1	127.8180	7.683	2	131.0612	16.262	23	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a]	N[6]	3:2:3:	3:2:3:	3:4:4:	C[5a]-3:N[5a]-2:N[6]-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(N[6]C[6]2)	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NNO)	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NNO){2|C<4>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|N<2>,1|N<3>,2|O<2>,4|H<1>}	130.3190	0.000	1	130.3190	0.000	1	130.3190	0.000	1	130.4520	0.035	2	131.0612	16.262	23	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a]	N[6]	3:2:3:	3:2:3:	3:4:4:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:N[5a]-2:C-3:	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)	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CNN)	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>}	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CNN){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>}	130.5850	0.000	1	130.5850	0.000	1	130.5850	0.000	1	130.4520	0.035	2	131.0612	16.262	23	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a]	N[6]	3:2:3:	3:2:4:	3:4:4:	C[5a]-3:O[5a]-2:N[6]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(N[6]C[6]2)	C[5a](C[5a]O[5a]N[6])(N[5a]C[5a])(CC3)	N[6](C[5a]C[5a]O[5a])(C[6]C[6]HH)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(N[6]C[6]2){1|C<3>,2|C<4>,4|H<1>}	C[5a](C[5a]O[5a]N[6])(N[5a]C[5a])(CC3){3|C<4>}	N[6](C[5a]C[5a]O[5a])(C[6]C[6]HH)2{1|C<3>,1|C<4>,1|N<2>,1|O<2>,3|H<1>}	135.7590	0.000	1	135.7590	0.000	1	135.7590	0.000	1	135.7590	0.000	1	131.0612	16.262	23	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a]	N[6]	3:2:3:	3:3:1:	3:4:4:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:H-1:	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)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(H)	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>}	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(H){1|C<3>,2|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>}	129.5290	0.000	1	129.5290	0.000	1	129.5290	0.000	1	129.5290	0.000	1	131.0612	16.262	23	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a]	N[6]	3:2:3:	3:3:2:	3:4:4:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:C-2:	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)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]N)(CN)	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>}	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]N)(CN){1|C<2>,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>}	130.7050	0.000	1	130.7050	0.000	1	130.7050	0.000	1	130.7050	0.000	1	131.0612	16.262	23	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a]	N[6]	3:2:3:	3:3:3:	3:4:4:	C[5a]-3:N[5a]-2:N[6]-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(N[6]C[6]2)	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a]C)(NOO)	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(N[6]C[6]2){3|C<4>,5|H<1>}	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a]C)(NOO){1|H<1>,2|C<4>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|C<3>,1|O<2>,2|N<3>,4|H<1>}	130.1730	0.991	2	130.1730	0.983	2	130.1730	0.983	2	129.5513	1.651	3	131.0612	16.262	23	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a]	N[6]	3:2:3:	3:3:3:	3:4:4:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:C[5a]-3:C-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)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6])(CC[6a]O)	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>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6])(CC[6a]O){1|H<1>,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>}	128.3080	0.000	1	128.3080	0.000	1	128.3080	0.000	1	129.5513	1.651	3	131.0612	16.262	23	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a]	N[6]	3:3:3:	3:2:3:	3:4:4:	C[5a]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2)	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO)	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2){2|C<4>,5|H<1>}	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO){1|H<1>,3|C<4>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,4|H<1>}	136.1470	0.000	1	137.0094	0.309	5	137.0094	0.309	5	137.0094	0.309	5	131.0612	16.262	23	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a]	N[6]	3:3:3:	3:2:3:	3:4:4:	C[5a]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2)	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO)	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2){2|C<4>,5|H<1>}	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO){1|H<1>,3|C<4>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|C<3>,1|N<2>,1|N<3>,2|C<4>,4|H<1>}	137.2250	0.320	4	137.0094	0.309	5	137.0094	0.309	5	137.0094	0.309	5	131.0612	16.262	23	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a]	N[6]	3:3:3:	3:3:1:	3:4:4:	C[5a,6a]-3:C[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[6]C[6]2)	C[5a](C[5a]C[5a,6a]N[6])(N[5a]C[5a,6a]S)(H)	N[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]HH)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[6]C[6]2){1|S<4>,2|C<3>,2|C<4>,5|H<1>}	C[5a](C[5a]C[5a,6a]N[6])(N[5a]C[5a,6a]S)(H){2|C<3>,2|C<4>}	N[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]HH)2{1|N<3>,1|N<4>,2|C<3>,5|H<1>}	127.6730	0.000	1	127.6730	0.000	1	127.6730	0.000	1	128.6744	5.773	5	131.0612	16.262	23	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a]	N[6]	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[6]C[6]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N[6])(H)	N[6](C[5a]C[5a]2)(C[6]C[6]HH)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[6]C[6]2){1|C<3>,2|C<4>,5|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N[6])(H){1|H<1>,2|C<4>,3|C<3>}	N[6](C[5a]C[5a]2)(C[6]C[6]HH)2{1|N<3>,1|O<2>,2|C<3>,5|H<1>}	127.0420	2.432	2	127.0420	5.917	2	127.0420	5.917	2	128.6744	5.773	5	131.0612	16.262	23	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a]	N[6]	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N[6]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(N[6]C[6]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(H)	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(N[6]C[6]2){2|C<3>,2|C<4>,4|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(H){1|H<1>,2|C<3>,3|C<4>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|C<4>,1|O<2>,2|C<3>,5|H<1>}	131.7410	0.000	1	131.7410	0.000	1	131.7410	0.000	1	128.6744	5.773	5	131.0612	16.262	23	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a]	N[6]	3:3:3:	3:3:1:	3:4:4:	N[5a,6a]-3:C[5a]-3:N[6]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(N[6]C[6]2)	C[5a](C[5a]N[5a,6a]N[6])(C[5a]C[5a,6a]H)(H)	N[6](C[5a]N[5a,6a]C[5a])(C[6]C[6]HH)2	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(N[6]C[6]2){2|C<4>,3|C<3>,5|H<1>}	C[5a](C[5a]N[5a,6a]N[6])(C[5a]C[5a,6a]H)(H){2|C<3>,2|C<4>}	N[6](C[5a]N[5a,6a]C[5a])(C[6]C[6]HH)2{1|N<3>,3|C<3>,5|H<1>}	129.8740	0.000	1	129.8740	0.000	1	129.8740	0.000	1	128.6744	5.773	5	131.0612	16.262	23	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a]	N[6]	3:3:3:	3:3:3:	3:4:4:	C[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[6]C[6]2)	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(CHO)	N[6](C[5a]C[5a]2)(C[6]C[6]HH)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[6]C[6]2){1|C<3>,2|C<4>,5|H<1>}	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>,2|C<4>}	N[6](C[5a]C[5a]2)(C[6]C[6]HH)2{1|N<3>,1|O<2>,2|C<3>,5|H<1>}	125.9435	2.836	2	125.9435	8.044	2	125.9435	8.044	2	128.2670	20.218	3	131.0612	16.262	23	131.1504	16.504	65
727	727	856	0:SP2_SP2_SP3	C[5a]	C[5a]	N[6]	3:3:3:	3:3:3:	3:4:4:	N[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[6]C[6]2)	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(CHO)	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[6]C[6]2){2|C<3>,3|C<4>,4|H<1>}	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(CHO){1|C<3>,2|C<4>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|C<4>,1|N<2>,3|C<3>,4|H<1>}	132.9140	0.000	1	132.9140	0.000	1	132.9140	0.000	1	128.2670	20.218	3	131.0612	16.262	23	131.1504	16.504	65
727	727	856	6:SP2_SP2_SP2	C[5a,6,6]	C[5a,6]	N[6,6]	3:3:3:	3:2:3:	3:3:3:	C[5a,6]-3:N[5a,6]-3:N[6,6]-3:	C[5a,6,6]-3:N[5a]-2:C[6]-3:	C[5a,6,6]-3:C[6]-3:C[6]-3:	C[5a,6,6](C[5a,6]N[5a]C[6])(N[5a,6]C[5a]C[6])(N[6,6]C[6]2)	C[5a,6](C[5a,6,6]N[5a,6]N[6,6])(N[5a]C[5a])(C[6]N[6]N)	N[6,6](C[5a,6,6]C[5a,6]N[5a,6])(C[6]C[6]H)(C[6]N[6]H)	C[5a,6,6](C[5a,6]N[5a]C[6])(N[5a,6]C[5a]C[6])(N[6,6]C[6]2){1|C<3>,1|N<2>,1|N<3>,5|H<1>}	C[5a,6](C[5a,6,6]N[5a,6]N[6,6])(N[5a]C[5a])(C[6]N[6]N){1|C<4>,1|H<1>,2|C<3>}	N[6,6](C[5a,6,6]C[5a,6]N[5a,6])(C[6]C[6]H)(C[6]N[6]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	125.1050	0.000	1	125.1050	0.000	1	125.1050	0.000	1	125.1050	0.000	1	127.2810	3.714	3	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6,6]	C[5a,6]	N[6,6]	3:3:3:	3:4:3:	3:3:3:	N[6,6]-3:C[5a,6]-3:N[5a,6]-3:	C[5a,6,6]-3:C[6]-4:C[5a]-3:	C[5a,6,6]-3:C[6,6a]-3:C[6]-3:	C[5a,6,6](N[6,6]C[6,6a]C[6])(C[5a,6]C[5a]C[6])(N[5a,6]N[5a]C[6])	C[5a,6](C[5a,6,6]N[5a,6]N[6,6])(C[6]C[6,6a]HP)(C[5a]N[5a]H)	N[6,6](C[5a,6,6]C[5a,6]N[5a,6])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)	C[5a,6,6](N[6,6]C[6,6a]C[6])(C[5a,6]C[5a]C[6])(N[5a,6]N[5a]C[6]){1|C<4>,1|O<1>,1|P<4>,2|C<3>,4|H<1>}	C[5a,6](C[5a,6,6]N[5a,6]N[6,6])(C[6]C[6,6a]HP)(C[5a]N[5a]H){1|C<4>,3|C<3>}	N[6,6](C[5a,6,6]C[5a,6]N[5a,6])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]O){1|N<2>,2|C<4>,3|C<3>,3|H<1>}	128.3690	0.571	2	128.3690	0.326	2	128.3690	0.326	2	128.3690	0.326	2	127.2810	3.714	3	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:N[6,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:N[5a]-3:	C[5a,6]-3:C[6,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[6,6]C[6,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]N[6,6]C[5a])(C[6]C[5a]S[6])(N[5a]C[5a]Ni)	N[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6]S[6])(C[6]C[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[6,6]C[6,6]C[6])(C[5a]C[5a]H){1|Ni<4>,1|H<1>,1|S<2>,4|C<3>}	C[5a,6](C[5a,6]N[6,6]C[5a])(C[6]C[5a]S[6])(N[5a]C[5a]Ni){1|H<1>,1|N<3>,4|C<3>}	N[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6]S[6])(C[6]C[6]H){1|N<3>,3|C<3>,3|H<1>}	123.2360	0.000	1	123.2360	0.000	1	123.2360	0.000	1	123.2360	0.000	1	125.3286	2.354	5	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6,6]	3:3:3:	3:3:4:	3:4:3:	C[5a,6]-3:N[6,6]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:C[6,6]-4:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[6,6]C[6,6]C[6])(N[5a]N[5a]H)	C[5a,6](C[5a,6]N[6,6]N[5a])(C[5a]C[6a]N[5a])(C[6]C[6a]C[6]H)	N[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]2O)(C[6]C[6]O)	C[5a,6](C[5a,6]C[5a]C[6])(N[6,6]C[6,6]C[6])(N[5a]N[5a]H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]N[6,6]N[5a])(C[5a]C[6a]N[5a])(C[6]C[6a]C[6]H){1|C<4>,3|H<1>,5|C<3>}	N[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]2O)(C[6]C[6]O){1|C<3>,1|N<2>,2|C<4>,7|H<1>}	124.8915	0.073	2	124.8915	0.005	2	124.8915	0.005	2	124.8915	0.005	2	125.3286	2.354	5	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6,6]	3:3:3:	3:4:3:	3:4:4:	C[5a,6]-3:N[6,6]-3:N[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6,6]-4:C[6]-4:	C[5a,6](C[5a,6]C[5a]C[6])(N[6,6]C[6,6]C[6])(N[5a]C[6a]N[5a])	C[5a,6](C[5a,6]N[6,6]N[5a])(C[6]N[6,6]HH)(C[5a]N[5a]C)	N[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]N[6,6]HH)(C[6]C[5a,6]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[6,6]C[6,6]C[6])(N[5a]C[6a]N[5a]){1|C<4>,1|N<3>,3|C<3>,6|H<1>}	C[5a,6](C[5a,6]N[6,6]N[5a])(C[6]N[6,6]HH)(C[5a]N[5a]C){2|C<3>,2|C<4>}	N[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]N[6,6]HH)(C[6]C[5a,6]HH){1|C<4>,1|N<2>,4|C<3>}	126.8120	0.498	2	126.8120	0.248	2	126.8120	0.248	2	126.8120	0.248	2	125.3286	2.354	5	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:3:	3:2:3:	3:3:1:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]O[5a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]O[5a])(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]O[5a])(N[6]C[6]H){1|N<2>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]O[5a])(C[6]N[6]N){1|C<3>,1|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)(H){1|C<3>,1|N<2>,1|O<2>}	121.1120	0.000	1	121.1120	0.000	1	121.1120	0.000	1	121.0020	0.024	2	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:3:	3:2:3:	3:3:1:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:O[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:O-1:	C[5a,6](C[5a,6]O[5a]C[6])(N[5a]C[5a])(N[6]C[6]O)	C[5a,6](C[5a,6]N[5a]N[6])(O[5a]C[5a])(C[6]C[6]C)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]C)(O)	C[5a,6](C[5a,6]O[5a]C[6])(N[5a]C[5a])(N[6]C[6]O){1|C<3>,1|N<3>,2|C<4>}	C[5a,6](C[5a,6]N[5a]N[6])(O[5a]C[5a])(C[6]C[6]C){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]C)(O){1|H<1>,1|O<2>,2|C<3>}	120.8920	0.000	1	120.8920	0.000	1	120.8920	0.000	1	121.0020	0.024	2	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C[5])(C[6]C[6]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(N[6]C[6]H){1|Os<9>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C[5])(C[6]C[6]H){1|Os<9>,1|C<3>,2|H<1>,2|N<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(H){1|H<1>,1|N<3>,2|C<3>}	121.0520	0.000	1	121.0520	0.000	1	121.4285	0.284	2	120.7528	1.572	23	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]H)(C[6]N[6]O)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(N[6]C[6]H){1|N<3>,1|O<1>,3|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]H)(C[6]N[6]O){1|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)(H){1|H<1>,1|N<3>,2|C<3>}	121.8050	0.000	1	121.8050	0.000	1	121.4285	0.284	2	120.7528	1.572	23	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){1|C<4>,2|H<1>,2|N<2>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]N[6]N){1|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)(H){1|N<3>,2|C<3>}	120.7130	0.000	1	120.7130	0.000	1	120.6884	1.665	21	120.7528	1.572	23	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){1|N<2>,1|N<3>,3|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)(H){1|N<3>,2|C<3>}	120.5477	1.390	16	120.5257	1.819	17	120.6884	1.665	21	120.7528	1.572	23	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){2|N<2>,3|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)(H){1|N<3>,2|C<3>}	120.1740	0.000	1	120.5257	1.819	17	120.6884	1.665	21	120.7528	1.572	23	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){1|N<2>,2|H<1>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)(H){1|N<3>,2|C<3>}	120.7990	0.000	1	120.7990	0.000	1	120.6884	1.665	21	120.7528	1.572	23	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){1|O<1>,2|H<1>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(H){1|H<1>,1|N<3>,2|C<3>}	122.0040	0.523	2	122.0040	0.274	2	120.6884	1.665	21	120.7528	1.572	23	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:3:	3:3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:C-4:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]C)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]N[6]O)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]Rh)(CH3)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]C){1|Rh<6>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]N[6]O){1|C<3>,1|H<1>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]Rh)(CH3){1|C<4>,1|N<3>,2|C<3>}	121.8940	0.000	1	121.8940	0.000	1	120.9976	5.435	5	120.9976	5.435	5	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:3:	3:3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:C-4:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]C)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Ir)(C[6]N[6]O)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(CH3)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]C){1|Cl<1>,1|Ir<6>,1|N<3>,1|O<1>,1|O<2>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Ir)(C[6]N[6]O){1|Cl<1>,1|C<3>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(CH3){1|C<4>,1|N<3>,2|C<3>}	124.2610	0.000	1	120.5837	10.151	3	120.9976	5.435	5	120.9976	5.435	5	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:3:	3:3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:C-4:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]C)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Ir)(C[6]N[6]O)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(CH3)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]C){1|Ir<6>,1|I<1>,1|N<3>,1|O<1>,1|O<2>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Ir)(C[6]N[6]O){1|C<3>,1|I<1>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(CH3){1|C<4>,1|N<3>,2|C<3>}	118.7450	0.134	2	120.5837	10.151	3	120.9976	5.435	5	120.9976	5.435	5	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:3:	3:3:3:	3:3:4:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:C-4:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]C)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Sn)(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)(CH3)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]C){1|Sn<6>,1|N<2>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Sn)(C[6]N[6]N){1|C<3>,1|C<4>,1|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)(CH3){1|N<3>,2|C<3>}	121.3430	0.000	1	121.3430	0.000	1	120.9976	5.435	5	120.9976	5.435	5	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:3:	3:3:4:	3:3:1:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[6a]N[5a])(C[6]C[6a]C[6]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6])(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(N[6]C[6]H){2|H<1>,4|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[6a]N[5a])(C[6]C[6a]C[6]H){1|C<2>,2|H<1>,5|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6])(H){1|C<2>,1|C<4>,1|N<3>,3|C<3>}	124.0470	0.000	1	124.0470	0.000	1	122.6420	3.948	2	122.6420	3.948	2	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:3:	3:3:4:	3:3:1:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(C[6]C[6]CH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(N[6]C[6]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(C[6]C[6]CH){2|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	121.2370	0.000	1	121.2370	0.000	1	122.6420	3.948	2	122.6420	3.948	2	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:3:	3:4:3:	3:3:1:	C[5a,6]-3:S[5a]-2:N[6]-3:	C[5a,6]-3:C[6]-4: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)	C[5a,6](C[5a,6]S[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]H)	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>}	C[5a,6](C[5a,6]S[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]H){1|H<1>,5|C<3>}	N[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]C)(H){1|C<4>,3|C<3>}	122.5460	0.000	1	122.5460	0.000	1	122.5460	0.000	1	122.5460	0.000	1	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:2:	3:3:1:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:N[6]-2:N[5a]-2:	C[5a,6]-3:C[6,6a]-3:H-1:	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6a]H)(N[5a]O[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6a])(N[5a]O[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]N[6a])(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6a]H)(N[5a]O[5a]){1|C<3>,1|N<2>}	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6a])(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]N[6a])(H){1|C<3>,1|N<3>,1|O<2>,2|N<2>}	120.1890	0.000	1	120.1890	0.000	1	120.1890	0.000	1	120.1890	0.000	1	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:3:	3:4:3:	C[5a,6]-3:N[6]-3:O[5a]-2:	C[5a,6]-3:O[5a]-2:C[6]-3:	C[5a,6]-3:B[5a]-4:C[6]-3:	C[5a,6](C[5a,6]O[5a]C[6])(N[6]B[5a]C[6])(O[5a]B[5a])	C[5a,6](C[5a,6]O[5a]N[6])(O[5a]B[5a])(C[6]C[6]H)	N[6](C[5a,6]C[5a,6]O[5a])(B[5a]C[6a]O[5a]2)(C[6]C[6]H)	C[5a,6](C[5a,6]O[5a]C[6])(N[6]B[5a]C[6])(O[5a]B[5a]){1|N<3>,2|H<1>,2|O<2>,3|C<3>}	C[5a,6](C[5a,6]O[5a]N[6])(O[5a]B[5a])(C[6]C[6]H){1|B<4>,1|H<1>,1|N<3>,2|C<3>}	N[6](C[5a,6]C[5a,6]O[5a])(B[5a]C[6a]O[5a]2)(C[6]C[6]H){1|B<4>,1|H<1>,1|O<2>,5|C<3>}	123.5350	0.000	1	123.5350	0.000	1	123.5350	0.000	1	123.5350	0.000	1	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:2:	3:3:1:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6]-3:H-1:	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]H)(N[5a]O[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6])(N[5a]O[5a])	N[6](C[5a,6]C[5a,6]N[5a])2(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]H)(N[5a]O[5a]){1|N<2>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6])(N[5a]O[5a]){1|C<3>,1|H<1>,3|N<2>}	N[6](C[5a,6]C[5a,6]N[5a])2(H){1|N<3>,2|N<2>,2|O<2>}	123.6490	0.416	2	123.6490	0.173	2	123.6490	0.173	2	123.6490	0.173	2	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:2:	3:3:3:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6])(N[5a]O[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6])(N[5a]O[5a])	N[6](C[5a,6]C[5a,6]N[5a])2(C[6]N[6]2)	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6])(N[5a]O[5a]){2|C<3>,3|N<2>}	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6])(N[5a]O[5a]){2|C<3>,3|N<2>}	N[6](C[5a,6]C[5a,6]N[5a])2(C[6]N[6]2){2|N<2>,2|O<2>,3|N<3>}	123.0805	0.086	2	123.0805	0.007	2	122.3718	0.763	4	123.4637	5.440	7	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:2:	3:3:3:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6])(N[5a]O[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]H)(N[5a]O[5a])	N[6](C[5a,6]C[5a,6]N[5a])2(C[6]N[6]2)	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6])(N[5a]O[5a]){1|C<3>,1|H<1>,3|N<2>}	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]H)(N[5a]O[5a]){1|N<2>,2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])2(C[6]N[6]2){2|N<2>,2|O<2>,3|N<3>}	121.6630	0.523	2	121.6630	0.274	2	122.3718	0.763	4	123.4637	5.440	7	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:2:	3:3:3:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6]-3:C[6a]-3:	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6a])(N[5a]O[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6a])(N[5a]O[5a])	N[6](C[5a,6]C[5a,6]N[5a])2(C[6a]C[6a]2)	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6a])(N[5a]O[5a]){1|N<2>,4|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6]C[6a])(N[5a]O[5a]){1|N<2>,4|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])2(C[6a]C[6a]2){1|H<1>,2|C<3>,2|N<2>,2|N<3>,2|O<2>}	123.1300	0.023	2	123.1300	0.001	2	123.1300	0.001	2	123.4637	5.440	7	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:2:	3:3:3:	C[5a,6]-3:N[6]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6]-3:S[6]-2:	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])	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]S[5a]N[6])(S[6]C[5a,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>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]S[5a]N[6])(S[6]C[5a,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>}	128.4990	0.000	1	128.4990	0.000	1	128.4990	0.000	1	123.4637	5.440	7	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:2:	3:3:4:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a,6]-3:C[5,6]-3:C-4:	C[5a,6](C[5a,6]S[5a]C[6])(N[6]C[5,6]C)(N[5a]S[5a])	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5,6]F)(S[5a]S[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]N[5])(CCHH)	C[5a,6](C[5a,6]S[5a]C[6])(N[6]C[5,6]C)(N[5a]S[5a]){1|C<3>,1|F<1>,1|N<2>}	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>}	N[6](C[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]N[5])(CCHH){1|C<3>,4|S<2>}	118.6100	0.000	1	118.6100	0.000	1	118.6050	0.000	2	118.1432	2.870	6	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:2:	3:3:4:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a,6]-3:C[5,6]-3:C-4:	C[5a,6](C[5a,6]S[5a]C[6])(N[6]C[5,6]C)(N[5a]S[5a])	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5,6]F)(S[5a]S[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]N[5])(CH3)	C[5a,6](C[5a,6]S[5a]C[6])(N[6]C[5,6]C)(N[5a]S[5a]){1|C<3>,1|F<1>,1|N<2>}	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>}	N[6](C[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]N[5])(CH3){1|C<3>,4|S<2>}	118.6000	0.000	1	118.6000	0.000	1	118.6050	0.000	2	118.1432	2.870	6	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:2:	3:3:4:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a,6]-3:C[6,6]-3:C-4:	C[5a,6](C[5a,6]S[5a]C[6])(N[6]C[6,6]C)(N[5a]S[5a])	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]H)(S[5a]S[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]N[6])(CH3)	C[5a,6](C[5a,6]S[5a]C[6])(N[6]C[6,6]C)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	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>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]N[6])(CH3){2|C<3>,3|S<2>}	117.9123	2.138	4	117.9123	4.570	4	117.9123	4.570	4	118.1432	2.870	6	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:2:	3:4:1:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:C[6,6]-4:H-1:	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6]H)(N[5a]O[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6]H)(N[5a]O[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]N[6]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6]H)(N[5a]O[5a]){1|C<4>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6]H)(N[5a]O[5a]){1|C<4>,1|N<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]N[6]H)(H){1|C<3>,1|N<2>,1|O<2>,2|H<1>,2|N<3>}	121.2270	0.212	2	121.2270	0.045	2	121.2270	0.045	2	121.2270	0.045	2	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:2:	3:4:3:	C[5a,6]-3:N[6]-3:S[5a]-2:	C[5a,6]-3:C[6,6]-3:N[5a]-2:	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])	C[5a,6](C[5a,6]S[5a]N[6])(C[6,6]N[6,6]C[6])(N[5a]C[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>}	C[5a,6](C[5a,6]S[5a]N[6])(C[6,6]N[6,6]C[6])(N[5a]C[5a]){1|B<4>,1|H<1>,4|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>}	123.9340	0.000	1	123.9340	0.000	1	123.9340	0.000	1	123.9340	0.000	1	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	4:3:3:	3:3:1:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6]-3:H-1:	C[5a,6](C[5a,6]C[5,6]C[5a])(N[6]C[6,6]H)(N[5a]N[5a])	C[5a,6](C[5,6]C[5,6a]C[6,6]C[5])(C[5a,6]N[5a]N[6])(C[5a]N[5a]C)	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6])(H)	C[5a,6](C[5a,6]C[5,6]C[5a])(N[6]C[6,6]H)(N[5a]N[5a]){1|H<1>,2|C<4>,3|C<3>}	C[5a,6](C[5,6]C[5,6a]C[6,6]C[5])(C[5a,6]N[5a]N[6])(C[5a]N[5a]C){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	123.0740	0.055	2	123.0740	0.003	2	123.0740	0.003	2	124.4327	4.934	8	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	4:3:3:	3:3:1:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[6]C[6,6]H)(N[5a]N[5a])	C[5a,6](C[6]C[6,6]C[6a]H)(C[5a,6]N[5a]N[6])(C[5a]N[5a]C)	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6])(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[6]C[6,6]H)(N[5a]N[5a]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[6]C[6,6]C[6a]H)(C[5a,6]N[5a]N[6])(C[5a]N[5a]C){2|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	122.7010	0.174	3	122.7010	0.030	3	122.7010	0.030	3	124.4327	4.934	8	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	4:3:3:	3:3:1:	C[5a,6]-3:N[6]-3:O[5a]-2:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6]-3:H-1:	C[5a,6](C[5a,6]C[5,6]C[5a])(N[6]C[6,6]H)(O[5a]N[5a])	C[5a,6](C[5,6]C[5,6a]C[6,6]C[5])(C[5a,6]O[5a]N[6])(C[5a]N[5a]C)	N[6](C[5a,6]C[5a,6]O[5a])(C[6,6]C[6,6]C[6])(H)	C[5a,6](C[5a,6]C[5,6]C[5a])(N[6]C[6,6]H)(O[5a]N[5a]){2|C<4>,3|C<3>}	C[5a,6](C[5,6]C[5,6a]C[6,6]C[5])(C[5a,6]O[5a]N[6])(C[5a]N[5a]C){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]O[5a])(C[6,6]C[6,6]C[6])(H){1|N<2>,2|C<3>,2|C<4>,2|H<1>}	126.6815	0.071	2	126.6815	0.005	2	126.6815	0.005	2	124.4327	4.934	8	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	4:3:3:	3:3:1:	C[5a,6]-3:N[6]-3:O[5a]-2:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6a]-3:H-1:	C[5a,6](C[5a,6]C[5,6]C[5a])(N[6]C[6,6a]H)(O[5a]N[5a])	C[5a,6](C[5,6]C[5,6a]C[6,6a]C[5])(C[5a,6]O[5a]N[6])(C[5a]C[6a]N[5a])	N[6](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6,6a]N[6a])(H)	C[5a,6](C[5a,6]C[5,6]C[5a])(N[6]C[6,6a]H)(O[5a]N[5a]){1|N<3>,4|C<3>}	C[5a,6](C[5,6]C[5,6a]C[6,6a]C[5])(C[5a,6]O[5a]N[6])(C[5a]C[6a]N[5a]){1|H<1>,1|N<3>,1|O<1>,6|C<3>}	N[6](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6,6a]N[6a])(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	127.8480	0.000	1	127.8480	0.000	1	127.8480	0.000	1	124.4327	4.934	8	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:2:2:	3:3:3:	C[5a,6]-3:N[6]-3:C[5a]-3:	C[5a,6]-3:S[6]-2:S[5a]-2:	C[5a,6]-3:C[5a,6]-3:C[6a]-3:	C[5a,6](C[5a,6]S[5a]S[6])(N[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]N[6])(S[6]C[5a,6])(S[5a]C[5a])	N[6](C[5a,6]C[5a,6]C[5a])2(C[6a]C[6a]2)	C[5a,6](C[5a,6]S[5a]S[6])(N[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a]N[6])(S[6]C[5a,6])(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]C[5a])2(C[6a]C[6a]2){3|S<2>,4|C<3>,4|H<1>}	121.9778	1.514	4	121.9778	2.291	4	121.9778	2.291	4	122.4580	2.872	5	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:2:2:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:S[5a]-2:S[6]-2:	C[5a,6]-3:C[5a,6]-3:C[6a]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]S[5a]S[6])(N[6]C[5a,6]C[6a])	C[5a,6](C[5a,6]C[5a,6a]N[6])(S[5a]C[5a,6a])(S[6]C[5a,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,6a]C[5a,6a]C[6a])(C[5a,6]S[5a]S[6])(N[6]C[5a,6]C[6a]){1|H<1>,1|S<2>,5|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(S[5a]C[5a,6a])(S[6]C[5a,6]){5|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>}	124.3790	0.000	1	124.3790	0.000	1	124.3790	0.000	1	122.4580	2.872	5	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:2:3:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:O-1:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]O)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]C[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(O)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]O){1|C<3>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	123.5090	0.000	1	123.5090	0.000	1	123.5090	0.000	1	123.5090	0.000	1	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:2:3:	3:4:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]C)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]CC)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]C){1|C<3>,1|C<4>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]CC)(H){1|N<2>,3|C<3>}	123.6740	0.000	1	123.6740	0.000	1	123.6740	0.000	1	123.6740	0.000	1	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:2:3:	3:4:4:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:O[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-4:S-4:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6])(N[6]C[6]S)	C[5a,6](C[5a,6]C[5a,6a]N[6])(O[5a]C[5a,6a])(C[6]C[6]O)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6])(N[6]C[6]S){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(O[5a]C[5a,6a])(C[6]C[6]O){1|Br<1>,1|S<4>,2|C<3>,2|C<4>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO){1|Br<1>,1|C<4>,1|O<2>,5|C<3>}	118.3650	0.000	1	118.4045	0.003	2	118.4045	0.003	2	118.4045	0.003	2	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:2:3:	3:4:4:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:O[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-4:S-4:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6])(N[6]C[6]S)	C[5a,6](C[5a,6]C[5a,6a]N[6])(O[5a]C[5a,6a])(C[6]C[6]O)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6])(N[6]C[6]S){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(O[5a]C[5a,6a])(C[6]C[6]O){1|Cl<1>,1|S<4>,2|C<3>,2|C<4>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO){1|Cl<1>,1|C<4>,1|O<2>,5|C<3>}	118.4440	0.000	1	118.4045	0.003	2	118.4045	0.003	2	118.4045	0.003	2	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:2:	3:3:1:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-3:O[6]-2:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]N[5a]O[6])(C[5a]N[5a]C)(N[6]C[6]H)	C[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[6a]N[5a])(O[6]C[6])	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]O)(H)	C[5a,6](C[5a,6]N[5a]O[6])(C[5a]N[5a]C)(N[6]C[6]H){1|C<3>,1|C<4>,1|O<1>}	C[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[6a]N[5a])(O[6]C[6]){1|C<4>,3|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]O)(H){1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}	120.5640	0.000	1	120.5640	0.000	1	120.5640	0.000	1	120.5640	0.000	1	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:2:	3:3:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6]-3:C-4:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[5a,6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]N[5a,6]O)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a,6]N[5a])(CC[5]HH)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[5a,6]C){1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]N[5a,6]O)(N[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a,6]N[5a])(CC[5]HH){1|C<4>,1|N<2>,4|C<3>}	124.2430	0.000	1	124.2430	0.000	1	124.2430	0.000	1	121.0450	20.454	2	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[6,6a]-3:C-4:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]C[6,6a]C)	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(N[6]C[6,6a])	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(CH3)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]C[6,6a]C){1|C<4>,1|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(N[6]C[6,6a]){1|C<4>,4|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(CH3){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	117.8470	0.000	1	117.8470	0.000	1	117.8470	0.000	1	121.0450	20.454	2	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:2:	3:4:3:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[6,6a]-3:C[5a,6]-3:S[5a]-2:	C[5a,6]-3:C[6]-4:C-3:	C[5a,6](C[5a,6]C[6,6a]S[5a])(C[5a]C[5a]H)(N[6]C[6]C)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(S[5a]C[5a])	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(CC[6a]O)	C[5a,6](C[5a,6]C[6,6a]S[5a])(C[5a]C[5a]H)(N[6]C[6]C){2|C<3>,3|H<1>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(S[5a]C[5a]){1|C<4>,3|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(CC[6a]O){1|H<1>,1|S<2>,3|C<3>}	119.2190	0.000	1	119.2190	0.000	1	119.2190	0.000	1	119.2190	0.000	1	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:2:	3:4:4:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[6,6a]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:S[6]-4:C-4:	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(N[6]S[6]C)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(N[5a]N[5a])	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(N[6]S[6]C){1|C<4>,2|C<3>,2|O<1>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(N[5a]N[5a]){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	124.7623	0.502	6	124.7623	0.252	6	124.7623	0.252	6	124.0211	4.056	7	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:2:	3:4:4:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[6]-3:O[5a]-2:	C[5a,6]-3:C[6]-4:S-4:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6])(N[6]C[6]S)	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[6]C[6a]C[6])(O[5a]C[5a,6a])	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6])(N[6]C[6]S){2|H<1>,5|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[6]C[6a]C[6])(O[5a]C[5a,6a]){1|C<4>,1|H<1>,1|S<4>,4|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO){1|H<1>,1|O<2>,5|C<3>}	119.5740	0.000	1	119.5740	0.000	1	119.5740	0.000	1	124.0211	4.056	7	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:2:	4:3:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6a]-3:C[5a,6]-3:N[6]-2:	B[5a,6]-4:C[5a,6]-3:S-4:	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(N[6]B[5a,6]S)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]N[5a,6])	N[6](B[5a,6]N[5a,6]O[5a]F)(C[5a,6]C[5a,6]N[5a])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(N[6]B[5a,6]S){1|F<1>,1|N<3>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]N[5a,6]){1|B<4>,1|C<4>,1|H<1>,1|S<4>,3|C<3>}	N[6](B[5a,6]N[5a,6]O[5a]F)(C[5a,6]C[5a,6]N[5a])(SC[6a]OO){1|C<4>,1|N<2>,4|C<3>}	123.9600	0.000	1	123.9600	0.000	1	123.9600	0.000	1	123.9600	0.000	1	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H){1|C<2>,1|C<3>,1|N<2>,4|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){2|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(H){4|C<3>}	122.3740	0.000	1	122.1012	0.147	5	122.6047	0.877	7	122.4122	2.227	9	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H){1|N<2>,2|C<3>,4|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){2|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(H){1|H<1>,4|C<3>}	122.0330	0.407	4	122.1012	0.147	5	122.6047	0.877	7	122.4122	2.227	9	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]C[6a])(C[6]C[6]O)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]H){1|O<2>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]C[6a])(C[6]C[6]O){3|C<3>,4|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(H){2|H<1>,3|C<3>}	123.8635	0.486	2	123.8635	0.236	2	122.6047	0.877	7	122.4122	2.227	9	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]O)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]H){1|O<1>,2|H<1>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]O){1|C<3>,4|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)(H){1|N<3>,2|C<3>,2|H<1>}	124.1250	0.000	1	124.1250	0.000	1	124.1250	0.000	1	122.4122	2.227	9	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:N[5a]-3:	C[5a,6]-3:C[6,6a]-3:H-1:	C[5a,6](C[5a,6]N[5a]C[6])(N[6]C[6,6a]H)(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6,6a]C[5a])(N[5a]C[5a]Ni)	N[6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[6]C[6,6a]H)(C[5a]C[5a]H){1|Ni<4>,4|C<3>}	C[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6,6a]C[5a])(N[5a]C[5a]Ni){1|N<3>,2|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(H){1|N<3>,2|H<1>,4|C<3>}	119.3520	0.000	1	119.3520	0.000	1	119.3520	0.000	1	122.4122	2.227	9	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6a]-3:C[6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(N[6]C[6a]C[6])	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C[4])(C[6]C[6]O)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]O)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(N[6]C[6a]C[6]){1|H<1>,2|C<4>,2|O<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C[4])(C[6]C[6]O){1|H<1>,1|N<3>,3|C<4>,4|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]O){1|N<3>,2|C<4>,2|H<1>,5|C<3>}	122.8660	0.000	1	122.8660	0.000	1	122.8660	0.000	1	122.8660	0.000	1	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:B-4:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Rh)(N[6]C[6]B)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(BH3)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Rh)(N[6]C[6]B){1|C<3>,4|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Rh<5>,1|B<4>,1|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(BH3){1|Rh<5>,1|H<1>,3|C<3>}	122.2350	0.000	1	122.2350	0.000	1	122.2350	0.000	1	121.2910	1.782	2	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:3:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:C-4:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]C)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]C[6]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(CH3)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]C){1|Ir<6>,1|C<3>,1|C<4>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]C[6]H){1|Ir<6>,1|C<3>,1|H<1>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	120.3470	0.000	1	120.3470	0.000	1	120.3470	0.000	1	121.2910	1.782	2	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:3:5:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:B-5:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Rh)(N[6]C[6]B)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(BRhH3)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Rh)(N[6]C[6]B){1|C<3>,4|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Rh<6>,1|B<5>,1|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(BRhH3){1|H<1>,3|C<3>}	123.7570	0.000	1	123.7570	0.000	1	123.7570	0.000	1	123.7570	0.000	1	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:4:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(C[6]C[5,6]O)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]C[6a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(C[6]C[5,6]O){1|H<1>,2|C<3>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]C[6a]H)(H){1|C<4>,1|N<2>,6|C<3>}	125.9600	0.000	1	125.9600	0.000	1	125.9600	0.000	1	125.9600	0.000	1	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:4:3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[6a]-3:	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[6a]N[5a])(N[6]C[6a]C[6])	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]N[6])(C[5a]N[5a]C)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6a]C[6a]H)(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[6a]N[5a])(N[6]C[6a]C[6]){1|C<4>,1|H<1>,7|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]N[6])(C[5a]N[5a]C){1|C<4>,1|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6a]C[6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,8|C<3>}	126.4360	0.000	1	126.4360	0.000	1	126.4360	0.000	1	121.5762	2.980	10	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a,6]-3:N[5a]-3:	C[5a,6]-3:B[6]-4:C[6a]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[6]C[6a]B[6])	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(B[6]N[5a,6]FF)(C[6a]C[6a]2)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[6]C[6a]B[6]){1|N<3>,2|F<1>,2|H<1>,5|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]H){1|B<4>,1|N<2>,5|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(B[6]N[5a,6]FF)(C[6a]C[6a]2){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	120.5700	0.000	1	120.9523	0.075	6	121.0362	0.072	9	121.5762	2.980	10	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a,6]-3:N[5a]-3:	C[5a,6]-3:B[6]-4:C[6a]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[6]C[6a]B[6])	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(B[6]N[5a,6]FF)(C[6a]C[6a]2)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[6]C[6a]B[6]){1|N<3>,2|F<1>,2|H<1>,5|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]H){1|B<4>,1|N<2>,5|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(B[6]N[5a,6]FF)(C[6a]C[6a]2){1|N<3>,2|C<4>,6|C<3>}	121.1130	0.141	4	120.9523	0.075	6	121.0362	0.072	9	121.5762	2.980	10	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a,6]-3:N[5a]-3:	C[5a,6]-3:B[6]-4:C[6a]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[6]C[6a]B[6])	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(B[6]N[5a,6]FF)(C[6a]C[6a]2)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[6]C[6a]B[6]){1|N<3>,2|F<1>,2|H<1>,5|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]H){1|B<4>,1|N<2>,5|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(B[6]N[5a,6]FF)(C[6a]C[6a]2){1|N<3>,2|H<1>,6|C<3>}	120.6920	0.000	1	120.9523	0.075	6	121.0362	0.072	9	121.5762	2.980	10	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a,6]-3:N[5a]-3:	C[5a,6]-3:B[6]-4:C[6a]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[6]C[6a]B[6])	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]Pd)	N[6](C[5a,6]C[5a,6a]C[5a,6])(B[6]N[5a,6]FF)(C[6a]C[6a]2)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[6]C[6a]B[6]){1|Pd<4>,1|H<1>,1|N<3>,2|F<1>,5|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]Pd){1|B<4>,1|N<3>,5|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(B[6]N[5a,6]FF)(C[6a]C[6a]2){1|N<3>,2|C<4>,6|C<3>}	121.2040	0.190	3	121.2040	0.036	3	121.0362	0.072	9	121.5762	2.980	10	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:4:4:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](C[5a,6]C[5a]N[6])(C[5a]S[5a]C[5])(N[6]C[6]C)	C[5a,6](C[5a,6]C[5a]N[6])(C[5a]S[5a]C[5])(N[6]C[6]C)	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(CH3)	C[5a,6](C[5a,6]C[5a]N[6])(C[5a]S[5a]C[5])(N[6]C[6]C){1|Fe<10>,2|H<1>,5|C<4>}	C[5a,6](C[5a,6]C[5a]N[6])(C[5a]S[5a]C[5])(N[6]C[6]C){1|Fe<10>,2|H<1>,5|C<4>}	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|N<3>,1|S<2>,2|H<1>}	121.8440	0.000	1	121.8440	0.000	1	121.8440	0.000	1	121.8870	0.004	2	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:4:4:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-4:S-4:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(N[6]C[6]S)	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(C[6]C[6]C)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(SC[6a]OO)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(N[6]C[6]S){2|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(C[6]C[6]C){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(SC[6a]OO){1|N<3>,2|H<1>,3|C<3>}	121.9300	0.000	1	121.9300	0.000	1	121.9300	0.000	1	121.8870	0.004	2	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:4:	3:3:4:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:C[6]-3:C-4:	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]C)	C[5a,6](C[5a,6]C[5a]N[6])(C[5a]N[5a]H)(C[6]C[6]CH)	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]O)(CC[6a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]C){1|O<1>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]N[6])(C[5a]N[5a]H)(C[6]C[6]CH){1|C<4>,2|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]O)(CC[6a]HH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	120.0670	0.543	2	120.0670	0.295	2	120.1953	0.197	3	121.9046	6.036	5	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:4:	3:3:4:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:C[6]-3:C-4:	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]S)(N[6]C[6]C)	C[5a,6](C[5a,6]C[5a]N[6])(C[5a]N[5a]H)(C[6]C[6]CH)	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]O)(CC[6a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]S)(N[6]C[6]C){1|O<1>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]N[6])(C[5a]N[5a]H)(C[6]C[6]CH){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]O)(CC[6a]HH){1|C<3>,1|C<4>,1|N<3>,1|S<4>,2|H<1>}	120.4520	0.000	1	120.4520	0.000	1	120.1953	0.197	3	121.9046	6.036	5	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:4:	3:3:4:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	C[5a,6]-3:C[6]-3:C-4:	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]O)(N[6]C[6]C)	C[5a,6](C[5a,6]C[5a]N[6])(N[5a]N[5a]C)(C[6]C[6]HH)	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]O)(CH3)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]O)(N[6]C[6]C){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]N[6])(N[5a]N[5a]C)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]O)(CH3){1|C<4>,1|O<1>,2|H<1>,2|N<3>}	123.5100	0.000	1	123.5100	0.000	1	123.5100	0.000	1	121.9046	6.036	5	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:4:	3:3:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6]-3:C[6,6a]-3:S-4:	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(N[6]C[6,6a]S)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6,6a]CH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(N[6]C[6,6a]S){1|C<4>,1|H<1>,4|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6,6a]CH){1|S<4>,2|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	125.4270	0.000	1	125.4270	0.000	1	125.4270	0.000	1	121.9046	6.036	5	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:4:	3:4:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]C)(C[6]C[6]CH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]H){1|C<2>,1|C<4>,2|C<3>,3|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]C)(C[6]C[6]CH){2|C<4>,4|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)(H){2|C<4>,2|H<1>,4|C<3>}	125.9490	0.000	1	125.9490	0.000	1	125.9490	0.000	1	125.9490	0.000	1	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:4:	3:4:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(C[6]O[6]HH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]O[6]HH)(CC[6a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(C[6]O[6]HH){1|C<3>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]O[6]HH)(CC[6a]HH){1|C<4>,1|N<2>,2|C<3>}	126.0457	0.335	4	126.0457	0.112	4	126.0457	0.112	4	126.3148	0.446	5	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:4:	3:4:4:	N[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]C[6])(N[6]C[6]C)	C[5a,6](C[5a,6]N[5a,6a]N[6])(C[5a]C[5a,6a]H)(C[6]C[6]HH)	N[6](C[5a,6]N[5a,6a]C[5a,6])(C[6]C[6]HH)(CC[6a]HH)	C[5a,6](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]C[6])(N[6]C[6]C){1|C<4>,3|C<3>,5|H<1>}	C[5a,6](C[5a,6]N[5a,6a]N[6])(C[5a]C[5a,6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,2|H<1>}	N[6](C[5a,6]N[5a,6a]C[5a,6])(C[6]C[6]HH)(CC[6a]HH){1|C<4>,2|H<1>,3|C<3>}	127.3910	0.000	1	127.3910	0.000	1	127.3910	0.000	1	126.3148	0.446	5	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:4:3:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C){1|C<2>,2|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(H){1|C<2>,1|C<4>,1|H<1>,1|N<2>,2|C<3>}	125.4325	0.742	2	125.0296	0.406	7	125.0296	0.406	7	125.0296	0.406	7	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:4:3:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C){1|N<3>,2|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	123.9590	0.000	1	125.0296	0.406	7	125.0296	0.406	7	125.0296	0.406	7	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:4:3:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C){3|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	125.0957	0.364	4	125.0296	0.406	7	125.0296	0.406	7	125.0296	0.406	7	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:4:3:	3:4:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6,6]-4:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]C)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6]H){2|C<3>,3|C<4>,3|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]H){1|C<3>,2|C<4>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]C)(H){1|N<2>,2|C<3>,3|C<4>,3|H<1>}	126.7240	0.000	1	126.7240	0.000	1	126.4880	0.111	2	126.4880	0.111	2	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:4:3:	3:4:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6,6]-4:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6]H){2|C<3>,2|C<4>,4|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]H){1|C<3>,1|H<1>,3|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>,4|C<4>}	126.2520	0.000	1	126.2520	0.000	1	126.4880	0.111	2	126.4880	0.111	2	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:4:3:	3:4:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]C)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)(CC[6a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C){2|C<3>,2|C<4>,4|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]C){2|C<4>,3|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)(CC[6a]HH){1|C<4>,1|N<2>,4|C<3>}	127.5940	0.000	1	127.5940	0.000	1	127.5940	0.000	1	127.5940	0.000	1	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:3:	4:3:3:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(N[6]C[6,6]H)	C[5a,6](C[6]C[6,6]C[6a]H)(C[5a,6]N[5a]N[6])(C[5a]N[5a]C)	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6])(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(N[6]C[6,6]H){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](C[6]C[6,6]C[6a]H)(C[5a,6]N[5a]N[6])(C[5a]N[5a]C){1|C<4>,1|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6])(H){1|N<2>,2|C<3>,2|H<1>,3|C<4>}	124.7430	0.000	1	124.7430	0.000	1	124.7430	0.000	1	124.7430	0.000	1	122.4027	6.323	130	122.6148	6.865	138
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6,6]	3:3:3:	3:4:2:	3:4:4:	C[5a,6]-3:N[6,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a,6]-3:C[6,6]-4:C[6]-4:	C[5a,6](C[5a,6]S[5a]C[6])(N[6,6]C[6,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]N[6,6]C[5a])(C[6]N[6,6]HH)(S[5a]C[5a])	N[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6]N[6,6]HH)(C[6]C[5a,6]HH)	C[5a,6](C[5a,6]S[5a]C[6])(N[6,6]C[6,6]C[6])(C[5a]C[5a]H){1|C<3>,1|N<3>,7|H<1>}	C[5a,6](C[5a,6]N[6,6]C[5a])(C[6]N[6,6]HH)(S[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	N[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6]N[6,6]HH)(C[6]C[5a,6]HH){1|C<4>,1|H<1>,2|C<3>,2|S<2>}	122.7230	0.171	2	122.7230	0.029	2	122.7230	0.029	2	122.7230	0.029	2	124.7622	5.555	4	124.9906	4.231	30
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6,6]	3:3:3:	3:4:3:	3:4:4:	C[5a,6]-3:N[6,6]-3:N[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6,6]-4:C[6]-4:	C[5a,6](C[5a,6]C[5a]C[6])(N[6,6]C[6,6]C[6])(N[5a]C[6a]N[5a])	C[5a,6](C[5a,6]N[6,6]N[5a])(C[6]N[6,6]HH)(C[5a]N[5a]C)	N[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]N[6,6]HH)(C[6]C[5a,6]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[6,6]C[6,6]C[6])(N[5a]C[6a]N[5a]){1|C<4>,1|N<3>,3|C<3>,6|H<1>}	C[5a,6](C[5a,6]N[6,6]N[5a])(C[6]N[6,6]HH)(C[5a]N[5a]C){2|C<3>,2|C<4>}	N[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]N[6,6]HH)(C[6]C[5a,6]HH){1|C<4>,1|N<2>,4|C<3>}	126.8015	0.021	2	126.8015	0.000	2	126.8015	0.000	2	126.8015	0.000	2	124.7622	5.555	4	124.9906	4.231	30
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:2:2:	3:3:3:	C[5a,6]-3:N[6]-3:C[5a]-3:	C[5a,6]-3:S[6]-2:S[5a]-2:	C[5a,6]-3:C[5a,6]-3:C[6a]-3:	C[5a,6](C[5a,6]S[5a]S[6])(N[6]C[5a,6]C[6a])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]N[6])(S[6]C[5a,6])(S[5a]C[5a])	N[6](C[5a,6]C[5a,6]C[5a])2(C[6a]C[6a]2)	C[5a,6](C[5a,6]S[5a]S[6])(N[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a]N[6])(S[6]C[5a,6])(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]C[5a])2(C[6a]C[6a]2){3|S<2>,4|C<3>,4|H<1>}	121.8625	0.117	2	121.8625	0.014	2	121.8625	0.014	2	121.8457	0.019	4	125.0257	4.231	26	124.9906	4.231	30
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:2:2:	3:3:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:S[5a]-2:S[6]-2:	C[5a,6]-3:C[5a,6]-3:C[6a]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]S[5a]S[6])(N[6]C[5a,6]C[6a])	C[5a,6](C[5a,6]C[5a,6a]N[6])(S[5a]C[5a,6a])(S[6]C[5a,6])	N[6](C[5a,6]C[5a,6a]C[5a,6])2(C[6a]C[6a]2)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]S[5a]S[6])(N[6]C[5a,6]C[6a]){1|H<1>,6|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(S[5a]C[5a,6a])(S[6]C[5a,6]){1|S<2>,4|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])2(C[6a]C[6a]2){2|H<1>,3|S<2>,6|C<3>}	121.8290	0.202	2	121.8290	0.041	2	121.8290	0.041	2	121.8457	0.019	4	125.0257	4.231	26	124.9906	4.231	30
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:2:	3:4:4:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[6,6a]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:S[6]-4:C-4:	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(N[6]S[6]C)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(N[5a]N[5a])	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(N[6]S[6]C){1|H<1>,2|O<1>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(N[5a]N[5a]){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){1|N<2>,1|N<3>,3|C<3>}	122.5460	0.000	1	122.5460	0.000	1	124.0644	0.787	5	124.0644	0.787	5	125.0257	4.231	26	124.9906	4.231	30
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:2:	3:4:4:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[6,6a]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:S[6]-4:C-4:	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(N[6]S[6]C)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(N[5a]N[5a])	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(N[6]S[6]C){1|C<4>,2|C<3>,2|O<1>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(N[5a]N[5a]){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	124.4440	0.298	4	124.4440	0.089	4	124.0644	0.787	5	124.0644	0.787	5	125.0257	4.231	26	124.9906	4.231	30
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:4:3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:C[6a]-3:	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[6a]N[5a])(N[6]C[6a]C[6])	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]N[6])(C[5a]N[5a]C)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6a]C[6a]H)(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[6a]N[5a])(N[6]C[6a]C[6]){1|C<4>,1|H<1>,7|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]N[6])(C[5a]N[5a]C){1|C<4>,1|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6a]C[6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,8|C<3>}	126.1710	0.000	1	126.1710	0.000	1	126.1710	0.000	1	126.1710	0.000	1	125.0257	4.231	26	124.9906	4.231	30
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:3:	3:4:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6]-3:C[6]-4:S-4:	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(N[6]C[6]S)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6]C)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(N[6]C[6]S){1|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6]C){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	123.9240	0.000	1	123.9240	0.000	1	123.9240	0.000	1	123.9240	0.000	1	125.0257	4.231	26	124.9906	4.231	30
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:4:	3:4:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(C[6]O[6]HH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]O[6]HH)(CC[6a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(C[6]O[6]HH){1|C<3>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]O[6]HH)(CC[6a]HH){1|C<4>,1|N<2>,2|C<3>}	126.3497	0.743	3	126.3497	0.552	3	126.3497	0.552	3	126.5720	0.378	5	125.0257	4.231	26	124.9906	4.231	30
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:4:	3:4:4:	N[5a,6]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](N[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a]C[6])(N[6]C[6]C)	C[5a,6](C[5a,6]N[5a,6]N[6])(C[5a]C[5a,6]H)(C[6]C[6]HH)	N[6](C[5a,6]C[5a,6]N[5a,6])(C[6]C[6]HH)(CC[6a]HH)	C[5a,6](N[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a]C[6])(N[6]C[6]C){1|C<4>,3|C<3>,5|H<1>}	C[5a,6](C[5a,6]N[5a,6]N[6])(C[5a]C[5a,6]H)(C[6]C[6]HH){2|C<3>,2|C<4>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a,6])(C[6]C[6]HH)(CC[6a]HH){1|C<4>,2|H<1>,3|C<3>}	126.7710	0.000	1	126.7710	0.000	1	126.7710	0.000	1	126.5720	0.378	5	125.0257	4.231	26	124.9906	4.231	30
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:3:4:	3:4:4:	N[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]C[6])(N[6]C[6]C)	C[5a,6](C[5a,6]N[5a,6a]N[6])(C[5a]C[5a,6a]H)(C[6]C[6]HH)	N[6](C[5a,6]N[5a,6a]C[5a,6])(C[6]C[6]HH)(CC[6a]HH)	C[5a,6](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]C[6])(N[6]C[6]C){1|C<4>,3|C<3>,5|H<1>}	C[5a,6](C[5a,6]N[5a,6a]N[6])(C[5a]C[5a,6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,2|H<1>}	N[6](C[5a,6]N[5a,6a]C[5a,6])(C[6]C[6]HH)(CC[6a]HH){1|C<4>,2|H<1>,3|C<3>}	127.0400	0.000	1	127.0400	0.000	1	127.0400	0.000	1	126.5720	0.378	5	125.0257	4.231	26	124.9906	4.231	30
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:4:2:	3:4:4:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[6]-4:O[5a]-2:	C[5a,6]-3:C[5,6]-4:S-4:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6])(N[6]C[5,6]S)	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[6]C[5,6]C[6a]H)(O[5a]C[5a,6a])	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6])(N[6]C[5,6]S){2|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[6]C[5,6]C[6a]H)(O[5a]C[5a,6a]){1|O<2>,1|S<4>,2|C<4>,4|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6]C[5]H)(SC[6a]OO){2|C<4>,2|H<1>,2|O<2>,3|C<3>}	121.3050	0.000	1	121.3050	0.000	1	121.3050	0.000	1	121.3050	0.000	1	125.0257	4.231	26	124.9906	4.231	30
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:4:3:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6,6a]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6a]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6a]HH)(C[5a]N[5a]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6a]H){3|H<1>,4|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6a]HH)(C[5a]N[5a]H){1|H<1>,3|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	124.5870	0.000	1	124.5870	0.000	1	124.5870	0.000	1	124.5870	0.000	1	125.0257	4.231	26	124.9906	4.231	30
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:4:3:	3:4:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6,6]-4:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]C)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6]H){2|C<3>,3|C<4>,3|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]H){1|C<3>,2|C<4>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]C)(H){1|N<2>,2|C<3>,3|C<4>,3|H<1>}	126.8570	0.000	1	126.8570	0.000	1	126.7045	0.047	2	126.4715	0.442	4	125.0257	4.231	26	124.9906	4.231	30
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:4:3:	3:4:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6,6]-4:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6]H){2|C<3>,2|C<4>,4|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]H){1|C<3>,1|H<1>,3|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>,4|C<4>}	126.5520	0.000	1	126.5520	0.000	1	126.7045	0.047	2	126.4715	0.442	4	125.0257	4.231	26	124.9906	4.231	30
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:4:3:	3:4:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]C)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]H){1|C<2>,1|C<4>,2|C<3>,3|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]C){2|C<4>,3|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)(H){1|H<1>,2|C<4>,5|C<3>}	125.5100	0.000	1	125.5100	0.000	1	126.2385	1.061	2	126.4715	0.442	4	125.0257	4.231	26	124.9906	4.231	30
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:4:3:	3:4:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]C)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H){2|C<3>,2|C<4>,4|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]C){1|C<4>,1|H<1>,3|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)(H){1|C<4>,1|N<2>,4|C<3>}	126.9670	0.000	1	126.9670	0.000	1	126.2385	1.061	2	126.4715	0.442	4	125.0257	4.231	26	124.9906	4.231	30
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:4:3:	3:4:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5,6]HH)(C[5a]N[5a]C)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]HH)(CC[6a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C){2|C<3>,2|C<4>,4|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5,6]HH)(C[5a]N[5a]C){2|C<4>,3|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]HH)(CC[6a]HH){1|C<4>,1|N<2>,4|C<3>}	127.0850	0.000	1	127.0850	0.000	1	127.0575	0.428	4	127.0575	0.428	4	125.0257	4.231	26	124.9906	4.231	30
727	727	856	6:SP2_SP2_SP3	C[5a,6]	C[5a,6]	N[6]	3:3:3:	3:4:3:	3:4:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]C)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)(CC[6a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C){2|C<3>,2|C<4>,4|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]C){2|C<4>,3|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)(CC[6a]HH){1|C<4>,1|N<2>,4|C<3>}	127.0483	0.801	3	127.0483	0.641	3	127.0575	0.428	4	127.0575	0.428	4	125.0257	4.231	26	124.9906	4.231	30
727	727	861	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:4:	3:2:3:	3:3:1:1:	C[5a]-3:C[5a]-3:Se-4:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(SeC[6a]OO)	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO)	Se(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(SeC[6a]OO){1|H<1>}	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO){2|H<1>}	Se(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	127.7270	0.000	1	127.7270	0.000	1	127.7270	0.000	1	127.7270	0.000	1	122.9060	46.484	2	122.9060	46.484	2
727	727	861	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:Se-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(SeC[6a]OO)	C[5a](C[5a]C[5a]Se)(C[5a]S[5a]H)(H)	Se(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(SeC[6a]OO){1|H<1>}	C[5a](C[5a]C[5a]Se)(C[5a]S[5a]H)(H){1|C<3>}	Se(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	118.0850	0.000	1	118.0850	0.000	1	118.0850	0.000	1	118.0850	0.000	1	122.9060	46.484	2	122.9060	46.484	2
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5,5a]	O	3:2:1:	3:4:3:	3:	C[5,5a]-3:O[5a]-2:O-1:	N[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(O[5a]N[5a])(O)	C[5,5a](N[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]CO)(C[5a]O[5a]O)	O(C[5a]C[5,5a]O[5a])	C[5a](C[5,5a]N[5,5a]C[5])(O[5a]N[5a])(O){1|C<4>,1|O<2>,2|C<3>}	C[5,5a](N[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]CO)(C[5a]O[5a]O){2|C<3>}	O(C[5a]C[5,5a]O[5a])	137.3305	0.124	2	137.3305	0.015	2	137.3305	0.015	2	137.3305	0.015	2	133.4467	1.872	26	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5,5a]	O	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5a]-3:O-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]N[5])(C[5a]N[5a]O)	O(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O){1|N<3>,3|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]N[5])(C[5a]N[5a]O){1|O<1>,1|O<2>,2|C<3>,2|C<4>}	O(C[5a]C[5,5a]N[5a])	133.3990	0.000	1	133.4007	0.656	10	133.1230	0.613	24	133.1230	0.613	24	133.4467	1.872	26	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5,5a]	O	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5a]-3:O-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]N[5])(C[5a]N[5a]O)	O(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O){1|N<3>,3|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]N[5])(C[5a]N[5a]O){1|O<1>,1|S<2>,2|C<3>,2|C<4>}	O(C[5a]C[5,5a]N[5a])	133.4009	0.859	9	133.4007	0.656	10	133.1230	0.613	24	133.1230	0.613	24	133.4467	1.872	26	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5,5a]	O	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5a]-3:O-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[6a]N[5])(C[5a]N[5a]O)	O(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O){1|N<3>,3|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[6a]N[5])(C[5a]N[5a]O){1|H<1>,1|O<1>,4|C<3>}	O(C[5a]C[5,5a]N[5a])	134.5780	0.000	1	133.1093	0.486	10	133.1230	0.613	24	133.1230	0.613	24	133.4467	1.872	26	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5,5a]	O	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5a]-3:O-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[6a]N[5])(C[5a]N[5a]O)	O(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O){1|N<3>,3|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[6a]N[5])(C[5a]N[5a]O){1|O<1>,2|C<4>,3|C<3>}	O(C[5a]C[5,5a]N[5a])	133.0331	0.452	8	133.1093	0.486	10	133.1230	0.613	24	133.1230	0.613	24	133.4467	1.872	26	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5,5a]	O	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5a]-3:O-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[6a]N[5])(C[5a]N[5a]O)	O(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O){1|N<3>,3|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[6a]N[5])(C[5a]N[5a]O){1|O<1>,5|C<3>}	O(C[5a]C[5,5a]N[5a])	132.2500	0.000	1	133.1093	0.486	10	133.1230	0.613	24	133.1230	0.613	24	133.4467	1.872	26	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5,5a]	O	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5a]-3:O-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]N[5])(C[5a]N[5a]O)	O(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|N<3>,3|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]N[5])(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>,1|S<2>,2|C<3>}	O(C[5a]C[5,5a]N[5a])	132.2050	0.000	1	132.4765	0.147	2	133.1230	0.613	24	133.1230	0.613	24	133.4467	1.872	26	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5,5a]	O	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5a]-3:O-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]N[5])(C[5a]N[5a]O)	O(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|N<3>,3|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]N[5])(C[5a]N[5a]O){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(C[5a]C[5,5a]N[5a])	132.7480	0.000	1	132.4765	0.147	2	133.1230	0.613	24	133.1230	0.613	24	133.4467	1.872	26	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5,5a]	O	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5a]-3:O-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[6a]N[5])(C[5a]N[5a]O)	O(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|N<3>,3|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[6a]N[5])(C[5a]N[5a]O){1|N<2>,1|O<1>,2|C<3>,2|H<1>}	O(C[5a]C[5,5a]N[5a])	131.6900	0.000	1	132.4500	1.155	2	133.1230	0.613	24	133.1230	0.613	24	133.4467	1.872	26	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5,5a]	O	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5a]-3:O-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[6a]N[5])(C[5a]N[5a]O)	O(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|N<3>,3|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[6a]N[5])(C[5a]N[5a]O){1|O<1>,2|H<1>,3|C<3>}	O(C[5a]C[5,5a]N[5a])	133.2100	0.000	1	132.4500	1.155	2	133.1230	0.613	24	133.1230	0.613	24	133.4467	1.872	26	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	O	3:2:1:	3:3:3:	3:	C[5a,5a]-3:S[5a]-2:O-1:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]S[5a])(O)	C[5a,5a](C[5a,5a]C[5a,6]S[5a])(N[5a]C[5a,6]C)(C[5a]S[5a]O)	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>}	C[5a,5a](C[5a,5a]C[5a,6]S[5a])(N[5a]C[5a,6]C)(C[5a]S[5a]O){1|C<3>,1|S<2>}	O(C[5a]C[5a,5a]S[5a])	130.2695	0.042	2	130.2695	0.002	2	130.2695	0.002	2	130.2695	0.002	2	129.0098	0.608	9	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	O	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a,6a]-3:O-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(O)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a,6a]O)(S[5a]C[5a,5a])	O(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(O){1|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a,6a]O)(S[5a]C[5a,5a]){1|S<2>,3|C<3>}	O(C[5a]C[5a,5a]C[5a,6a])	128.6120	0.000	2	128.5550	0.081	6	128.5550	0.081	6	128.5550	0.081	6	129.0098	0.608	9	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	O	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a,6a]-3:O-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(O)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a,6a]O)(S[5a]C[5a,5a])	O(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(O){1|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a,6a]O)(S[5a]C[5a,5a]){4|C<3>}	O(C[5a]C[5a,5a]C[5a,6a])	128.5265	0.363	4	128.5550	0.081	6	128.5550	0.081	6	128.5550	0.081	6	129.0098	0.608	9	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	O	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:O-1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(O)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a]C[5a,6a]O)(C[5a]C[5a]H)	O(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(O){1|S<2>,2|H<1>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a]C[5a,6a]O)(C[5a]C[5a]H){1|C<4>,2|C<3>}	O(C[5a]C[5a,5a]C[5a,6a])	129.2190	0.000	1	129.2190	0.000	1	129.2190	0.000	1	129.2190	0.000	1	129.0098	0.608	9	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6]	O	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-3:O-1:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[6a]N[5a])(O)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]O)(N[6]C[6]C)	O(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[6a]N[5a])(O){3|C<3>,3|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]O)(N[6]C[6]C){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(C[5a]C[5a,6]N[5a])	131.7510	0.000	1	131.7510	0.000	1	131.7510	0.000	1	130.9517	4.511	3	131.1610	2.146	6	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6]	O	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O)	C[5a,6](N[5a,6]C[5a]N[6])(C[5a]N[5a]O)(C[6]C[6]H)	O(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a,6](N[5a,6]C[5a]N[6])(C[5a]N[5a]O)(C[6]C[6]H){1|H<1>,1|N<2>,4|C<4>}	O(C[5a]C[5a,6]N[5a])	128.5440	0.000	1	128.5440	0.000	1	128.5440	0.000	1	130.9517	4.511	3	131.1610	2.146	6	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6]	O	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]N[5a]O)	O(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]N[5a]O){1|C<4>,1|N<3>,2|C<3>,2|F<1>}	O(C[5a]C[5a,6]N[5a])	132.5600	0.000	1	132.5600	0.000	1	132.5600	0.000	1	130.9517	4.511	3	131.1610	2.146	6	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6]	O	3:3:1:	3:3:4:	3:	C[5a,6]-3:N[5,5a]-3:O-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5,5a]N[5,5a]C[5])(O)	C[5a,6](C[5a,6]N[5,5a]C[6])(C[5a]N[5,5a]O)(C[6]C[6]HH)	O(C[5a]C[5a,6]N[5,5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5,5a]N[5,5a]C[5])(O){1|W<6>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]N[5,5a]C[6])(C[5a]N[5,5a]O)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	O(C[5a]C[5a,6]N[5,5a])	131.4090	0.000	1	131.4090	0.000	1	131.8045	0.313	2	131.3703	0.722	3	131.1610	2.146	6	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6]	O	3:3:1:	3:3:4:	3:	C[5a,6]-3:N[5,5a]-3:O-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5,5a]N[5,5a]S[5])(O)	C[5a,6](C[5a,6]N[5,5a]C[6])(C[5a]N[5,5a]O)(C[6]C[6]HH)	O(C[5a]C[5a,6]N[5,5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5,5a]N[5,5a]S[5])(O){1|C<3>,1|N<2>,2|C<4>,2|H<1>,2|O<1>}	C[5a,6](C[5a,6]N[5,5a]C[6])(C[5a]N[5,5a]O)(C[6]C[6]HH){1|C<3>,1|C<4>,1|S<4>,4|H<1>}	O(C[5a]C[5a,6]N[5,5a])	132.2000	0.000	1	132.2000	0.000	1	131.8045	0.313	2	131.3703	0.722	3	131.1610	2.146	6	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6]	O	3:3:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-3:O-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(O)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]O)(C[6]N[6]HH)	O(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(O){1|C<4>,1|N<3>,3|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]O)(C[6]N[6]HH){1|C<3>,1|C<4>,4|H<1>}	O(C[5a]C[5a,6]N[5a])	130.5020	0.000	1	130.5020	0.000	1	130.5020	0.000	1	131.3703	0.722	3	131.1610	2.146	6	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:2:1:	3:3:3:	3:	C[5a,6a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]O[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]O[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(O){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]O[5a]O)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,1|S<4>}	O(C[5a]C[5a,6a]O[5a])	133.3860	0.000	1	133.3860	0.000	1	133.3860	0.000	1	131.6641	1.931	16	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:2:1:	3:3:3:	3:	C[5a,6a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(C[5a]O[5a]O)	O(C[5a]C[5a,6a]O[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(O){1|H<1>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(C[5a]O[5a]O){1|H<1>,1|O<1>,2|C<3>}	O(C[5a]C[5a,6a]O[5a])	131.2977	0.519	12	131.2977	0.269	12	131.5031	0.795	13	131.6641	1.931	16	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:2:1:	3:3:3:	3:	C[5a,6a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(O)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]H)(C[5a]O[5a]O)	O(C[5a]C[5a,6a]O[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(O){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]H)(C[5a]O[5a]O){3|C<3>}	O(C[5a]C[5a,6a]O[5a])	133.9680	0.000	1	133.9680	0.000	1	131.5031	0.795	13	131.6641	1.931	16	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:2:1:	3:3:3:	3:	C[5a,6a]-3:O[5a]-2:O-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(O[5a]N[5a])(O)	C[5a,6a](N[5a,6a]C[6a,6a]N[5a])(C[5a]O[5a]O)(C[6a]N[6a]N)	O(C[5a]C[5a,6a]O[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(O[5a]N[5a])(O){1|C<3>,1|N<2>,1|N<3>}	C[5a,6a](N[5a,6a]C[6a,6a]N[5a])(C[5a]O[5a]O)(C[6a]N[6a]N){2|C<3>}	O(C[5a]C[5a,6a]O[5a])	134.6830	0.000	1	134.6830	0.000	1	134.6830	0.000	1	131.6641	1.931	16	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:2:1:	3:3:3:	3:	C[5a,6a]-3:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])(O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]S[5a]O)(C[6a]C[6a]H)	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>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]S[5a]O)(C[6a]C[6a]H){2|C<3>,2|H<1>}	O(C[5a]C[5a,6a]S[5a])	129.0170	0.000	1	129.0170	0.000	1	129.0170	0.000	1	131.6641	1.931	16	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:2:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:S[6a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]S[6a])(N[5a]C[5a]C)(O)	C[5a,6a](C[5a,6a]C[5a]S[6a])(S[6a]C[5,6a])(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]S[6a])(N[5a]C[5a]C)(O){1|C<3>,1|O<1>,1|S<2>}	C[5a,6a](C[5a,6a]C[5a]S[6a])(S[6a]C[5,6a])(C[5a]N[5a]O){1|C<4>,1|O<1>,2|C<3>}	O(C[5a]C[5a,6a]N[5a])	127.4920	0.226	2	127.4920	0.051	2	127.4920	0.051	2	127.4920	0.051	2	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(O)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]O)(N[6a]C[5a,6a])	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(O){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]O)(N[6a]C[5a,6a]){4|C<3>}	O(C[5a]C[5a,6a]2)	126.3200	0.000	1	126.3200	0.000	1	126.3200	0.000	1	126.3200	0.000	1	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(O)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[5a]C[5a,5a]O)(C[6a]C[5a,6a]H)	O(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(O){1|S<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[5a]C[5a,5a]O)(C[6a]C[5a,6a]H){1|H<1>,1|S<2>,3|C<3>}	O(C[5a]C[5a,5a]C[5a,6a])	126.0730	0.000	1	126.0730	0.000	1	127.8607	0.863	7	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(O)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[5a]C[5a,5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(O){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[5a]C[5a,5a]O)(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	O(C[5a]C[5a,5a]C[5a,6a])	128.1587	0.538	6	128.1587	0.289	6	127.8607	0.863	7	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5,6a]-3:C[5a,6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[5,6a])2(O)	C[5a,6a](C[5,6a]C[5,6a,6a]C[5,5,6])(C[5a,6a,6a]C[5a,6a,6a]2)(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[5,6a])2(O){1|C<4>,5|C<3>}	C[5a,6a](C[5,6a]C[5,6a,6a]C[5,5,6])(C[5a,6a,6a]C[5a,6a,6a]2)(C[5a]C[5a,6a]O){1|C<4>,1|N<3>,1|O<2>,5|C<3>}	O(C[5a]C[5a,6a]2)	125.4920	0.000	1	125.4920	0.000	1	127.6653	2.565	4	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5,6a]-3:C[5a,6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[5,6a])2(O)	C[5a,6a](C[5,6a]C[5,6a,6a]C[5,6])(C[5a,6a,6a]C[5a,6a,6a]2)(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[5,6a])2(O){2|C<4>,4|C<3>}	C[5a,6a](C[5,6a]C[5,6a,6a]C[5,6])(C[5a,6a,6a]C[5a,6a,6a]2)(C[5a]C[5a,6a]O){1|O<2>,7|C<3>}	O(C[5a]C[5a,6a]2)	128.0120	0.737	2	128.0120	0.543	2	127.6653	2.565	4	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5,6a]-3:C[5a,6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[5,6a])2(O)	C[5a,6a](C[5,6a]C[5,6a,6a]C[5,6a])(C[5a,6a,6a]C[5a,6a,6a]2)(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[5,6a])2(O){1|C<4>,5|C<3>}	C[5a,6a](C[5,6a]C[5,6a,6a]C[5,6a])(C[5a,6a,6a]C[5a,6a,6a]2)(C[5a]C[5a,6a]O){7|C<3>}	O(C[5a]C[5a,6a]2)	129.1450	0.000	1	129.1450	0.000	1	127.6653	2.565	4	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a,6a]-3:C[5,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[5,6a])2(O)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(C[5,6a]C[5,6a,6a]C[5])(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[5,6a])2(O){2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(C[5,6a]C[5,6a,6a]C[5])(C[5a]C[5a,6a]O){1|O<2>,7|C<3>}	O(C[5a]C[5a,6a]2)	128.2090	0.127	2	128.2090	0.016	2	128.1283	0.409	4	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a,6a]-3:C[5,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(C[5a,6a]C[5a,6a,6a]C[5,6a])(O)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[5,6a,6a]C[5,6])(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(C[5a,6a]C[5a,6a,6a]C[5,6a])(O){6|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[5,6a,6a]C[5,6])(C[5a]C[5a,6a]O){7|C<3>}	O(C[5a]C[5a,6a]2)	128.8170	0.000	1	128.8170	0.000	1	128.1283	0.409	4	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a,6a]-3:C[5,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(C[5a,6a]C[5a,6a,6a]C[5,6a])(O)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[5,6a,6a]C[5])(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(C[5a,6a]C[5a,6a,6a]C[5,6a])(O){6|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[5,6a,6a]C[5])(C[5a]C[5a,6a]O){1|O<1>,6|C<3>}	O(C[5a]C[5a,6a]2)	127.2780	0.000	1	127.2780	0.000	1	128.1283	0.409	4	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(C[5a,6a]C[5a,6a,6a]C[5,6a])(O)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6a]C[5a,6a,6a]C[5a])(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(C[5a,6a]C[5a,6a,6a]C[5,6a])(O){6|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5,6a,6a])(C[5a,6a]C[5a,6a,6a]C[5a])(C[5a]C[5a,6a]O){1|O<1>,6|C<3>}	O(C[5a]C[5a,6a]2)	127.2785	1.883	2	127.2785	3.546	2	127.2785	3.546	2	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])2(O)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]Cl)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])2(O){2|Cl<1>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]Cl){1|Cl<1>,4|C<3>}	O(C[5a]C[5a,6a]2)	127.4920	0.000	1	127.4920	0.000	1	127.2826	0.470	8	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])2(O)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])2(O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H){1|H<1>,4|C<3>}	O(C[5a]C[5a,6a]2)	127.2527	0.735	7	127.2527	0.540	7	127.2826	0.470	8	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a,6a]-3:C[6,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(C[5a,6a]C[5a,6a,6a]C[6,6a])(O)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(C[6,6a]C[6,6a,6a]C[6])(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(C[5a,6a]C[5a,6a,6a]C[6,6a])(O){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(C[6,6a]C[6,6a,6a]C[6])(C[5a]C[5a,6a]O){1|C<4>,7|C<3>}	O(C[5a]C[5a,6a]2)	130.2700	0.000	1	130.2700	0.000	1	129.4470	2.326	3	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a,6a]-3:C[6,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6,6a])2(O)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(C[6,6a]C[6,6a,6a]C[6,6])(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[6,6a])2(O){1|Se<2>,1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(C[6,6a]C[6,6a,6a]C[6,6])(C[5a]C[5a,6a]O){8|C<3>}	O(C[5a]C[5a,6a]2)	130.3840	0.000	1	130.3840	0.000	1	129.4470	2.326	3	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a,6a]-3:C[6,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6,6a])2(O)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(C[6,6a]C[6,6a,6a]Se[6])(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[6,6a])2(O){1|Se<2>,1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(C[6,6a]C[6,6a,6a]Se[6])(C[5a]C[5a,6a]O){6|C<3>}	O(C[5a]C[5a,6a]2)	127.6870	0.000	1	127.6870	0.000	1	129.4470	2.326	3	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a,6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(C[5a,6a]C[5a,6a,6a]C[6,6a])(O)	C[5a,6a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(C[5a,6a,6a]C[5a,6a,6a]2)(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(C[5a,6a]C[5a,6a,6a]C[6,6a])(O){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(C[5a,6a,6a]C[5a,6a,6a]2)(C[5a]C[5a,6a]O){7|C<3>}	O(C[5a]C[5a,6a]2)	126.1450	0.000	1	126.1450	0.000	1	127.3467	1.490	7	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a,6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])2(O)	C[5a,6a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(C[5a,6a,6a]C[5a,6a,6a]2)(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])2(O){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(C[5a,6a,6a]C[5a,6a,6a]2)(C[5a]C[5a,6a]O){7|C<3>}	O(C[5a]C[5a,6a]2)	127.4895	0.779	2	127.4895	0.606	2	127.3467	1.490	7	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a,6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])2(O)	C[5a,6a](C[5a,6a]C[5a,6a,6a]C[5a])(C[5a,6a,6a]C[5a,6a,6a]2)(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])2(O){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a,6a]C[5a])(C[5a,6a,6a]C[5a,6a,6a]2)(C[5a]C[5a,6a]O){1|O<1>,6|C<3>}	O(C[5a]C[5a,6a]2)	127.5757	1.487	4	127.5757	2.212	4	127.3467	1.490	7	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(O){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(C[5a]C[5a,6a]O){7|C<3>}	O(C[5a]C[5a,6a]2)	128.0760	0.789	9	128.0760	0.623	9	128.0760	0.623	9	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(O){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[5a]C[5a,6a]2)	125.8510	0.000	1	125.8510	0.000	1	127.0531	0.722	36	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(O){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[5a]C[5a,6a]2)	126.1750	0.539	9	126.1750	0.291	9	127.0531	0.722	36	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(O){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|H<1>,2|N<2>}	O(C[5a]C[5a,6a]2)	128.5090	0.000	1	128.5090	0.000	1	127.0531	0.722	36	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])2(O)	C[5a,6a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a,6a]O)(C[6a]C[6a]2)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(O){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a,6a]O)(C[6a]C[6a]2){7|C<3>}	O(C[5a]C[5a,6a]2)	127.7141	0.490	9	127.7141	0.240	9	127.0531	0.722	36	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])2(O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[5a,6a]C)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(O){1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[5a,6a]C){1|C<2>,4|C<3>}	O(C[5a]C[5a,6a]2)	126.9230	0.000	1	126.9230	0.000	1	127.0531	0.722	36	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])2(O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[5a,6a]I)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(O){1|F<1>,1|I<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[5a,6a]I){1|I<1>,4|C<3>}	O(C[5a]C[5a,6a]2)	128.6090	0.000	1	128.6090	0.000	1	127.0531	0.722	36	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])2(O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]F)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(O){1|F<1>,1|I<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]F){2|F<1>,3|C<3>}	O(C[5a]C[5a,6a]2)	126.1510	0.000	1	126.1510	0.000	1	127.0531	0.722	36	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])2(O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(O){1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[5a]C[5a,6a]2)	127.4690	0.000	1	127.1191	0.284	12	127.0531	0.722	36	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])2(O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(O){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	O(C[5a]C[5a,6a]2)	126.5505	0.105	2	127.1191	0.284	12	127.0531	0.722	36	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])2(O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(O){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[5a]C[5a,6a]2)	127.2066	0.533	9	127.1191	0.284	12	127.0531	0.722	36	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])2(O)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(O){2|C<3>,2|H<1>,2|N<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	O(C[5a]C[5a,6a]2)	127.4370	0.000	1	127.4370	0.000	1	127.0531	0.722	36	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(O){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(C[5a]C[5a,6a]O){2|H<1>,5|C<3>}	O(C[5a]C[5a,6a]2)	129.1820	0.000	1	129.1820	0.000	1	129.1820	0.000	1	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])2(O)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(O){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]O){6|C<3>}	O(C[5a]C[5a,6a]2)	127.8360	0.194	2	127.8360	0.038	2	127.8360	0.038	2	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:O-1:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6a])(O)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6a])(O){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]O)(C[6a]C[6a]H){1|H<1>,4|C<3>}	O(C[5a]C[5a,6a]C[5a])	127.6230	0.000	1	127.6230	0.000	1	129.5147	2.708	3	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:O-1:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]O)(O)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]O)(C[6a]C[6a]C)	O(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]O)(O){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]O)(C[6a]C[6a]C){1|H<1>,1|O<1>,3|C<3>}	O(C[5a]C[5a,6a]C[5a])	130.4605	0.220	2	130.4605	0.048	2	129.5147	2.708	3	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]N[5a,6a]C[6a])(O)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a,6a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]N[5a,6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]N[5a,6a]C[6a])(O){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[5a]C[5a,6a]N[5a,6a])	131.1780	0.000	1	131.1780	0.000	1	131.1780	0.000	1	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6,6a]C[6a,6a])(N[5a]C[5a,6]C[6a])(O)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6,6a]C[6a,6a])(N[5a]C[5a,6]C[6a])(O){6|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]N[5a]O){1|H<1>,1|N<3>,5|C<3>}	O(C[5a]C[5a,6a]N[5a])	129.7790	0.000	1	129.7790	0.000	1	129.7790	0.000	1	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]C)(O)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[5a]N[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]C)(O){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[5a]N[5a]O)(C[6a]C[6a]H){1|C<4>,4|C<3>}	O(C[5a]C[5a,6a]N[5a])	130.6910	0.000	1	130.6910	0.000	1	130.6910	0.000	1	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(O){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2){3|H<1>,4|C<3>}	O(C[5a]C[5a,6a]N[5a])	131.7300	0.000	1	131.7300	0.000	1	128.7876	2.445	35	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(O)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(O){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]O)(C[6a]C[6a]H){2|C<3>,2|H<1>}	O(C[5a]C[5a,6a]N[5a])	131.0687	0.269	3	131.0687	0.072	3	128.7876	2.445	35	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]S[5a])(O)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]N[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]S[5a])(O){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]N[5a]O)(C[6a]C[6a]H){2|C<3>,2|H<1>}	O(C[5a]C[5a,6a]N[5a])	127.8673	0.075	3	127.8673	0.006	3	128.7876	2.445	35	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	O(C[5a]C[5a,6a]N[5a])	130.1330	0.148	2	130.1330	0.022	2	128.7876	2.445	35	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a]C)(O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]N[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a]C)(O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]N[5a]O)(C[6a]C[6a]H){1|C<3>,1|I<1>,2|C<4>}	O(C[5a]C[5a,6a]N[5a])	132.1660	0.000	1	131.9570	0.087	2	128.7876	2.445	35	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a]C)(O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]N[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a]C)(O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]N[5a]O)(C[6a]C[6a]H){2|C<3>,2|C<4>}	O(C[5a]C[5a,6a]N[5a])	131.7480	0.000	1	131.9570	0.087	2	128.7876	2.445	35	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]N[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]N[5a]O)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	O(C[5a]C[5a,6a]N[5a])	128.0265	0.635	10	127.7871	0.542	15	128.7876	2.445	35	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]N[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]N[5a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]C[5a,6a]N[5a])	125.9750	0.000	1	127.7871	0.542	15	128.7876	2.445	35	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]N[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]N[5a]O)(C[6a]C[6a]H){2|C<3>,2|H<1>}	O(C[5a]C[5a,6a]N[5a])	127.6418	0.071	4	127.7871	0.542	15	128.7876	2.445	35	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O)	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]N[5a]O)(C[6a]C[6a]C)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O){1|C<3>,1|C<4>,1|N<2>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]N[5a]O)(C[6a]C[6a]C){1|C<3>,1|C<4>,1|H<1>}	O(C[5a]C[5a,6a]N[5a])	128.8036	0.239	5	128.8036	0.057	5	128.7876	2.445	35	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]H)(O)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]N[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]H)(O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]N[5a]O)(C[6a]C[6a]H){1|C<3>,3|H<1>}	O(C[5a]C[5a,6a]N[5a])	127.0070	0.071	2	127.0070	0.005	2	128.7876	2.445	35	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]N)(O)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]N[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]N)(O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]N[5a]O)(C[6a]C[6a]H){1|C<3>,1|N<3>,2|H<1>}	O(C[5a]C[5a,6a]N[5a])	130.0040	0.465	2	130.0040	0.216	2	128.7876	2.445	35	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C)(O)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]2)(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C)(O){1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]2)(C[5a]N[5a]O){1|C<4>,1|O<1>,5|C<3>}	O(C[5a]C[5a,6a]N[5a])	130.1150	0.511	2	130.1150	0.261	2	130.1150	0.261	2	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C)(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|C<2>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C)(C[5a]N[5a]O){1|C<2>,1|C<4>,1|O<1>,2|C<3>}	O(C[5a]C[5a,6a]N[5a])	128.6231	0.657	12	128.6231	0.432	12	128.7205	0.643	114	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|O<1>,5|C<3>}	O(C[5a]C[5a,6a]N[5a])	129.8187	0.518	8	129.8187	0.268	8	128.7205	0.643	114	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(C[5a]C[5a,6a]N[5a])	128.7584	0.659	54	128.7584	0.434	54	128.7205	0.643	114	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O){1|C<2>,1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(C[5a]C[5a,6a]N[5a])	126.6360	1.080	2	128.2564	0.719	16	128.7205	0.643	114	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(C[5a]C[5a,6a]N[5a])	128.4879	0.527	14	128.2564	0.719	16	128.7205	0.643	114	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]O)(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]O)(C[5a]N[5a]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	O(C[5a]C[5a,6a]N[5a])	127.8420	1.587	2	127.8420	2.518	2	128.7205	0.643	114	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(O){1|O<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|O<1>,6|C<3>}	O(C[5a]C[5a,6a]N[5a])	129.4850	0.158	2	129.4850	0.025	2	128.7205	0.643	114	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]Br)(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){1|Br<1>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]Br)(C[5a]N[5a]O){1|Br<1>,1|H<1>,1|O<1>,2|C<3>}	O(C[5a]C[5a,6a]N[5a])	128.7130	0.448	4	128.7130	0.200	4	128.7205	0.643	114	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]Cl)(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){1|Cl<1>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]Cl)(C[5a]N[5a]O){1|Cl<1>,1|H<1>,1|O<1>,2|C<3>}	O(C[5a]C[5a,6a]N[5a])	128.4160	0.462	2	128.4160	0.214	2	128.7205	0.643	114	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){1|H<1>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(C[5a]N[5a]O){1|O<1>,2|C<3>,2|H<1>}	O(C[5a]C[5a,6a]N[5a])	128.1770	0.291	6	128.1770	0.085	6	128.7205	0.643	114	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]I)(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){1|I<1>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]I)(C[5a]N[5a]O){1|H<1>,1|I<1>,1|O<1>,2|C<3>}	O(C[5a]C[5a,6a]N[5a])	128.0705	0.530	4	128.0705	0.281	4	128.7205	0.643	114	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a,6a]O)(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){2|C<3>,2|O<1>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a,6a]O)(C[5a]N[5a]O){1|H<1>,1|O<1>,3|C<3>}	O(C[5a]C[5a,6a]N[5a])	128.7570	0.000	1	128.7570	0.000	1	128.7205	0.643	114	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]O)(O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]O)(O){1|H<1>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(C[5a]N[5a]O){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	O(C[5a]C[5a,6a]N[5a])	129.7500	0.368	2	129.7500	0.135	2	128.7205	0.643	114	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(O)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5,6a]C[6a])(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(O){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5,6a]C[6a])(C[5a]N[5a]O){1|H<1>,5|C<3>}	O(C[5a]C[5a,6a]N[5a])	131.1160	0.000	1	131.1160	0.000	1	128.7205	0.643	114	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C)(O)	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a,6a]C[5a])(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C)(O){1|O<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a,6a]C[5a])(C[5a]N[5a]O){1|C<4>,1|O<1>,5|C<3>}	O(C[5a]C[5a,6a]N[5a])	129.3395	0.142	2	129.3395	0.020	2	129.3238	0.079	5	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C[6a])(O)	C[5a,6a](C[6a,6a]C[5a,6a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C[6a])(O){1|O<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[5a,6a,6a]C[6a])(C[5a,6a]C[6a,6a]C[5a])(C[5a]N[5a]O){1|H<1>,1|O<1>,5|C<3>}	O(C[5a]C[5a,6a]N[5a])	129.5240	0.170	2	129.5240	0.029	2	129.3238	0.079	5	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(O)	C[5a,6a](C[6a,6a]C[3x6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(O){1|O<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[3x6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]N[5a]O){2|H<1>,2|O<1>,3|C<3>}	O(C[5a]C[5a,6a]N[5a])	128.8920	0.000	1	128.8920	0.000	1	129.3238	0.079	5	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[6a]N[5a])(O)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[6a]N[5a])(O){1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H){1|H<1>,3|C<3>}	O(C[5a]C[5a,6a]N[5a])	130.2000	0.000	1	130.2465	0.004	2	130.2465	0.004	2	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[6a]N[5a])(O)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[6a]N[5a])(O){1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H){2|C<3>,2|H<1>}	O(C[5a]C[5a,6a]N[5a])	130.2930	0.000	1	130.2465	0.004	2	130.2465	0.004	2	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a,6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(O)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a,6a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]N[5a,6a])	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(O){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[5a]C[5a,6a]N[5a,6a])	130.8470	0.000	1	130.8470	0.000	1	130.8470	0.000	1	128.3964	1.541	248	128.5777	2.172	267	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:S[5a]-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]S[5a])(O)	C[5a](C[5a]S[5a]O)(N[5a]S[5a])(CC[6a]O)	O(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]S[5a])(O)	C[5a](C[5a]S[5a]O)(N[5a]S[5a])(CC[6a]O)	O(C[5a]C[5a]S[5a])	128.0510	0.638	4	128.0510	0.408	4	128.0510	0.408	4	126.3874	7.345	23	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:S[5a]-2:O-1:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(O)	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2)	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>}	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2){1|C<2>,2|C<3>}	O(C[5a]C[5a]S[5a])	122.7610	0.000	1	126.0372	8.165	19	126.0372	8.165	19	126.3874	7.345	23	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:S[5a]-2:O-1:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(O)	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2)	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>}	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2){3|C<3>}	O(C[5a]C[5a]S[5a])	126.2192	2.825	18	126.0372	8.165	19	126.0372	8.165	19	126.3874	7.345	23	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]N[5a,6a])(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]O[5a]O)(H)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]H)(O[5a]N[5a,6a])(O){2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]O[5a]O)(H){3|C<3>}	O(C[5a]C[5a]O[5a])	136.6470	0.000	1	136.6470	0.000	1	136.6470	0.000	1	135.4521	8.383	16	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(H)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(O){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(H){1|C<4>,2|C<3>}	O(C[5a]C[5a]O[5a])	134.9190	0.000	1	134.9190	0.000	1	135.4893	0.251	3	135.4521	8.383	16	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]O)(H)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(O){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]O)(H){1|C<4>}	O(C[5a]C[5a]O[5a])	135.7745	0.118	2	135.7745	0.014	2	135.4893	0.251	3	135.4521	8.383	16	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(O[5a]N[5a])(O)	C[5a](N[5a]C[5a]N[5a])(C[5a]O[5a]O)(H)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]H)(O[5a]N[5a])(O){1|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]O[5a]O)(H){2|C<3>}	O(C[5a]C[5a]O[5a])	135.7540	0.000	1	135.7540	0.000	1	136.7384	0.764	10	135.4521	8.383	16	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(O[5a]N[5a])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(H)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]H)(O[5a]N[5a])(O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(H){2|C<3>}	O(C[5a]C[5a]O[5a])	136.8478	0.852	9	136.8478	0.725	9	136.7384	0.764	10	135.4521	8.383	16	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(O)	C[5a](C[5a]S[5a]Cl)(C[5a]S[5a]O)(Cl)	O(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(O){1|Cl<1>}	C[5a](C[5a]S[5a]Cl)(C[5a]S[5a]O)(Cl)	O(C[5a]C[5a]S[5a])	128.3640	0.000	1	128.3640	0.000	1	128.3675	0.000	2	135.4521	8.383	16	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(O)	C[5a](C[5a]S[5a]N)(C[5a]S[5a]O)(Cl)	O(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(O){1|N<3>}	C[5a](C[5a]S[5a]N)(C[5a]S[5a]O)(Cl)	O(C[5a]C[5a]S[5a])	128.3710	0.000	1	128.3710	0.000	1	128.3675	0.000	2	135.4521	8.383	16	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:2:	3:	C[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(OH)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(OH){1|H<1>,2|C<3>}	O(C[5a]C[5a]O[5a])	130.0750	0.000	1	130.0750	0.000	1	130.0750	0.000	1	126.4984	3.506	7	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(O)	C[5a](C[5a]S[5a]O)(C[5]Se[5]2)(S[5a]C[5a])	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>}	C[5a](C[5a]S[5a]O)(C[5]Se[5]2)(S[5a]C[5a]){3|C<3>}	O(C[5a]C[5a]S[5a])	125.9023	1.106	6	125.9023	1.222	6	125.9023	1.222	6	126.4984	3.506	7	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:O-1:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C)(O[5a]C[5a,5a])(O)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]O[5a]O)(CNO)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,5a]C)(O[5a]C[5a,5a])(O){1|N<2>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]O[5a]O)(CNO){1|N<2>,1|S<2>}	O(C[5a]C[5a]O[5a])	134.3460	0.000	1	134.3460	0.000	1	134.3460	0.000	1	135.6008	1.241	44	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CHO)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CHO){1|C<4>,2|C<3>}	O(C[5a]C[5a]O[5a])	134.1900	1.250	2	134.1900	1.563	2	134.1647	0.557	4	135.6008	1.241	44	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]O[5a]O)(CCO)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){1|C<3>,1|N<3>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]O[5a]O)(CCO){3|C<3>}	O(C[5a]C[5a]O[5a])	134.1395	0.323	2	134.1395	0.104	2	134.1647	0.557	4	135.6008	1.241	44	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(C[6a]C[6a]2)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(O){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(C[6a]C[6a]2){3|H<1>,4|C<3>}	O(C[5a]C[5a]O[5a])	131.8580	0.000	1	131.8580	0.000	1	131.8580	0.000	1	135.6008	1.241	44	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(O)	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]O)(C[6a]C[6a]2)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(O){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]O)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	O(C[5a]C[5a]O[5a])	134.9610	0.000	1	134.9610	0.000	1	134.9610	0.000	1	135.6008	1.241	44	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O)	C[5a](C[5a]O[5a]O)(N[5a]N[5a]O)(COO)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O){1|O<2>}	C[5a](C[5a]O[5a]O)(N[5a]N[5a]O)(COO)	O(C[5a]C[5a]O[5a])	135.8410	0.000	1	135.8410	0.000	1	135.8410	0.000	1	135.6008	1.241	44	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(O[5a]N[5a])(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(C[5a]O[5a]O)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(O[5a]N[5a])(O){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(C[5a]O[5a]O){1|H<1>,1|S<2>,3|C<3>}	O(C[5a]C[5a]O[5a])	135.1580	0.000	1	135.1580	0.000	1	135.1580	0.000	1	135.6008	1.241	44	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:O-1:	C[6a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(O[5a]N[5a])(O)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[6a]N[5a])(C[5a]O[5a]O)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]C[6a]N[5a])(O[5a]N[5a])(O){1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[6a]N[5a])(C[5a]O[5a]O){1|H<1>,4|C<3>}	O(C[5a]C[5a]O[5a])	135.2820	0.000	1	135.2820	0.000	1	135.2820	0.000	1	135.6008	1.241	44	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:O-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(O)	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]O[5a]O)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(O){1|Pt<4>,1|C<3>}	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]O[5a]O){1|C<3>}	O(C[5a]C[5a]O[5a])	135.1210	0.000	1	135.1210	0.000	1	135.1210	0.000	1	135.6008	1.241	44	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(O)	C[5a](N[5a]C[5a]Pd)(C[5a]O[5a]O)(CC[6a]H)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(O){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]O[5a]O)(CC[6a]H){1|C<3>}	O(C[5a]C[5a]O[5a])	134.4240	0.764	2	134.4240	0.583	2	136.2524	0.692	21	135.6008	1.241	44	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	O(C[5a]C[5a]O[5a])	136.5530	0.534	16	136.5530	0.286	16	136.2524	0.692	21	135.6008	1.241	44	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[5a]O)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[5a]O){2|C<3>}	O(C[5a]C[5a]O[5a])	136.2000	0.000	1	136.2000	0.000	1	136.2524	0.692	21	135.6008	1.241	44	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHN)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHN){2|C<3>}	O(C[5a]C[5a]O[5a])	135.3560	0.000	1	135.3560	0.000	1	136.2524	0.692	21	135.6008	1.241	44	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHO)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHO){2|C<3>}	O(C[5a]C[5a]O[5a])	136.0490	0.000	1	136.0490	0.000	1	136.2524	0.692	21	135.6008	1.241	44	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(O[5a]N[5a])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(C[5a]O[5a]O)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]N[5a])(O[5a]N[5a])(O){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(C[5a]O[5a]O){1|N<3>,2|H<1>,3|C<3>}	O(C[5a]C[5a]O[5a])	134.4510	0.000	1	134.4510	0.000	1	134.4510	0.000	1	135.6008	1.241	44	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(O[5a]N[5a])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(C[6]C[6]2)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]C[6])(O[5a]N[5a])(O){1|C<4>,2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(C[6]C[6]2){1|C<4>,3|C<3>,3|H<1>}	O(C[5a]C[5a]O[5a])	134.7660	0.000	1	134.7660	0.000	1	134.7660	0.000	1	135.6008	1.241	44	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(O[5a]N[5a])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(C[6a]C[6a]2)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]C[6a]N[5a])(O[5a]N[5a])(O){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5a]C[5a]O[5a])	135.9025	0.378	2	135.9025	0.143	2	135.9025	0.143	2	135.6008	1.241	44	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(O[5a]N[5a])(O)	C[5a](N[5a]C[6a]N[5a])(C[6]C[6]N[6])(C[5a]O[5a]O)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]C[6])(O[5a]N[5a])(O){1|C<3>,1|C<4>,1|N<2>}	C[5a](N[5a]C[6a]N[5a])(C[6]C[6]N[6])(C[5a]O[5a]O){1|N<3>,1|S<2>,2|C<3>,2|H<1>}	O(C[5a]C[5a]O[5a])	135.6105	0.504	8	135.6105	0.254	8	135.6105	0.254	8	135.6008	1.241	44	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[6a]2H)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(O){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[6a]2H){1|H<1>,2|C<3>}	O(C[5a]C[5a]O[5a])	133.1680	0.000	1	133.1680	0.000	1	133.4457	0.697	3	134.9230	2.301	7	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(CH3)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(O){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(CH3){1|C<4>,2|C<3>}	O(C[5a]C[5a]O[5a])	132.7850	0.000	1	132.7850	0.000	1	133.4457	0.697	3	134.9230	2.301	7	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]O)(CC[6a]HN)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(O){2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]O)(CC[6a]HN){1|C<4>}	O(C[5a]C[5a]O[5a])	134.3840	0.000	1	134.3840	0.000	1	133.4457	0.697	3	134.9230	2.301	7	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CF3)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CF3){2|C<3>}	O(C[5a]C[5a]O[5a])	136.7760	0.000	1	136.7760	0.000	1	136.3820	0.310	2	134.9230	2.301	7	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CFFH)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CFFH){2|C<3>}	O(C[5a]C[5a]O[5a])	135.9880	0.000	1	135.9880	0.000	1	136.3820	0.310	2	134.9230	2.301	7	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[5a]-3:Si-4:	C[5a]-3:	C[5a](C[5a]N[5a]Si)(O[5a]N[5a])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(SiC3)	O(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]Si)(O[5a]N[5a])(O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(SiC3){2|C<3>}	O(C[5a]C[5a]O[5a])	135.6800	0.387	2	135.6800	0.150	2	135.6800	0.150	2	134.9230	2.301	7	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a]N)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a]N)(O){1|S<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H){1|N<2>,1|S<1>}	O(C[5a]C[5a]N[5a])	124.6830	0.000	1	124.6830	0.000	1	124.6830	0.000	1	124.6830	0.000	1	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	125.7120	0.000	1	126.8589	0.948	15	126.6674	0.607	41	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|N<2>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<4>,1|N<2>}	O(C[5a]C[5a]N[5a])	125.0230	0.000	1	126.8589	0.948	15	126.6674	0.607	41	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|S<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<4>,1|S<1>}	O(C[5a]C[5a]N[5a])	127.0883	0.811	13	126.8589	0.948	15	126.6674	0.607	41	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCN)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|S<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCN){1|C<4>,1|S<1>}	O(C[5a]C[5a]N[5a])	126.8450	0.000	1	126.8450	0.000	1	126.6674	0.607	41	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|S<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H){1|C<4>,1|S<1>}	O(C[5a]C[5a]N[5a])	126.9200	0.000	1	126.9200	0.000	1	126.6674	0.607	41	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|N<2>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<4>,1|N<2>}	O(C[5a]C[5a]N[5a])	125.9680	0.000	1	127.0356	0.447	7	126.6674	0.607	41	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|S<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<4>,1|S<1>}	O(C[5a]C[5a]N[5a])	127.2135	0.521	6	127.0356	0.447	7	126.6674	0.607	41	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|S<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H){1|H<1>,1|S<1>}	O(C[5a]C[5a]N[5a])	125.8580	0.000	1	125.8580	0.000	1	126.6674	0.607	41	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|N<2>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|H<1>,1|N<2>}	O(C[5a]C[5a]N[5a])	126.3110	0.000	1	126.3028	0.198	13	126.6674	0.607	41	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|S<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|H<1>,1|S<1>}	O(C[5a]C[5a]N[5a])	126.3022	0.465	12	126.3028	0.198	13	126.6674	0.607	41	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CHN)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|N<2>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CHN){1|H<1>,1|N<2>}	O(C[5a]C[5a]N[5a])	127.1140	0.231	2	127.1140	0.053	2	126.6674	0.607	41	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]N)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]N)(O){1|N<2>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){2|N<2>}	O(C[5a]C[5a]N[5a])	125.4420	0.000	1	125.4420	0.000	1	126.6674	0.607	41	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a]H)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(C[5]C[5]2)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a]H)(O){1|S<1>,2|C<4>}	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>}	O(C[5a]C[5a]N[5a])	127.3240	0.000	1	127.3240	0.000	1	127.3240	0.000	1	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a]H)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(C[6]C[6]2)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a]H)(O){1|S<1>,2|C<4>}	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>}	O(C[5a]C[5a]N[5a])	127.5280	0.000	1	127.5280	0.000	1	127.5280	0.000	1	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	N[5a,5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(O)	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H)	O(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H){1|C<3>,1|N<2>}	O(C[5a]N[5a,5a]C[5a])	126.9567	0.123	3	126.9567	0.015	3	127.4770	0.742	6	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	N[5a,5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(O)	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H)	O(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(O){1|C<3>,1|N<2>}	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H){2|N<2>}	O(C[5a]N[5a,5a]C[5a])	127.9973	1.014	3	127.9973	1.028	3	127.4770	0.742	6	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	N[5a,6]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CCH)	O(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CCH){1|C<4>,1|N<2>}	O(C[5a]N[5a,6]C[5a])	126.1770	0.000	1	126.1770	0.000	1	126.5593	0.226	26	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	N[5a,6]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[5a]H)	O(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[5a]H){1|C<4>,1|N<2>}	O(C[5a]N[5a,6]C[5a])	127.0410	0.000	1	127.0410	0.000	1	126.5593	0.226	26	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	N[5a,6]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	O(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O){1|C<4>,1|N<2>,2|H<1>}	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|C<4>,1|N<2>}	O(C[5a]N[5a,6]C[5a])	125.5365	0.129	2	126.5166	0.216	22	126.5593	0.226	26	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	N[5a,6]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	O(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|C<4>,1|N<3>}	O(C[5a]N[5a,6]C[5a])	126.5110	0.000	1	126.5166	0.216	22	126.5593	0.226	26	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	N[5a,6]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	O(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|C<4>,1|N<2>}	O(C[5a]N[5a,6]C[5a])	126.6201	0.364	19	126.5166	0.216	22	126.5593	0.226	26	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	N[5a,6]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]S[5a]C)(O)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	O(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]S[5a]C)(O){1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|N<2>,1|N<3>}	O(C[5a]N[5a,6]C[5a])	126.9795	0.590	2	126.9795	0.349	2	126.5593	0.226	26	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	N[5a,6a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(O)	C[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(C[6a]C[6a]2)	O(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(O){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5a]N[5a,6a]C[5a])	134.0020	0.731	2	134.0020	0.535	2	133.6607	0.617	3	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	N[5a,6a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(O)	C[5a](C[5a]N[5a,6a]O)(N[5a]N[5a,6a])(C[6a]C[6a]2)	O(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(O){5|C<3>}	C[5a](C[5a]N[5a,6a]O)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5a]N[5a,6a]C[5a])	132.9780	0.000	1	132.9780	0.000	1	133.6607	0.617	3	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|N<2>}	O(C[5a]C[5a]N[5a])	125.5575	0.752	8	125.6126	0.800	10	126.0701	0.769	19	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){3|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){2|C<3>}	O(C[5a]C[5a]N[5a])	125.8330	1.766	2	125.6126	0.800	10	126.0701	0.769	19	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<3>,1|N<2>}	O(C[5a]C[5a]N[5a])	126.1427	0.014	3	126.5784	0.279	9	126.0701	0.769	19	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){1|S<1>,2|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<3>,1|S<1>}	O(C[5a]C[5a]N[5a])	126.9972	0.397	4	126.5784	0.279	9	126.0701	0.769	19	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){3|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){2|C<3>}	O(C[5a]C[5a]N[5a])	126.3945	0.646	2	126.5784	0.279	9	126.0701	0.769	19	126.8034	2.144	97	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]HH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|N<2>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]HH){1|H<1>,1|N<2>}	O(C[5a]C[5a]N[5a])	125.7005	0.525	2	125.7005	0.276	2	125.7005	0.276	2	127.7157	12.321	3	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:2:4:	3:	N[5a,6a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(O)	C[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(CH3)	O(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(O){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(CH3){2|C<3>}	O(C[5a]N[5a,6a]C[5a])	131.7460	0.000	1	131.7460	0.000	1	131.7460	0.000	1	127.7157	12.321	3	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]O)(O)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]O)(O)	O(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]O)(O){1|C<4>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]O)(O){1|C<4>,3|C<3>}	O(C[5a]C[5a,6a]C[5a])	123.4945	0.042	2	123.4945	0.002	2	123.4945	0.002	2	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]C[5a]O)(O)	C[5a](C[5a]C[5a]O)2(O)	O(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]C[5a]O)(O){1|N<3>,1|O<1>}	C[5a](C[5a]C[5a]O)2(O){2|N<3>}	O(C[5a]C[5a]2)	125.7920	0.000	1	125.7920	0.000	1	125.9546	0.418	24	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]C[5a]S)(O)	C[5a](C[5a]C[5a]O)2(O)	O(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]C[5a]S)(O){1|O<1>,1|S<2>}	C[5a](C[5a]C[5a]O)2(O){2|S<2>}	O(C[5a]C[5a]2)	125.2422	0.530	4	125.2422	0.281	4	125.9546	0.418	24	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]C[5a]O)2(O)	C[5a](C[5a]C[5a]N)(C[5a]C[5a]O)(O)	O(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)2(O){2|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]C[5a]O)(O){1|N<3>,1|O<1>}	O(C[5a]C[5a]2)	125.3710	0.000	1	125.3710	0.000	1	125.9546	0.418	24	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]C[5a]O)2(O)	C[5a](C[5a]C[5a]O)(C[5a]C[5a]S)(O)	O(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)2(O){2|S<2>}	C[5a](C[5a]C[5a]O)(C[5a]C[5a]S)(O){1|O<1>,1|S<2>}	O(C[5a]C[5a]2)	126.4938	0.594	4	126.4938	0.353	4	125.9546	0.418	24	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]C[5a]O)2(O)	C[5a](C[5a]C[5a]O)2(O)	O(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)2(O){1|O<1>,1|O<2>}	C[5a](C[5a]C[5a]O)2(O){2|O<2>}	O(C[5a]C[5a]2)	125.9361	0.700	7	126.0574	0.308	14	125.9546	0.418	24	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]C[5a]O)2(O)	C[5a](C[5a]C[5a]O)2(O)	O(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)2(O){2|O<2>}	C[5a](C[5a]C[5a]O)2(O){1|O<1>,1|O<2>}	O(C[5a]C[5a]2)	126.1786	0.377	7	126.0574	0.308	14	125.9546	0.418	24	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(Br)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(Br){2|H<1>}	O(C[5a]C[5a]N[5a])	131.3360	0.000	1	131.3360	0.000	1	131.3360	0.000	1	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	131.9760	0.000	1	133.0907	3.822	3	131.2193	8.135	16	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|Ru<9>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){1|Ru<9>,3|C<3>}	O(C[5a]C[5a]N[5a])	135.3480	0.000	1	133.0907	3.822	3	131.2193	8.135	16	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){4|C<3>}	O(C[5a]C[5a]N[5a])	131.9480	0.000	1	133.0907	3.822	3	131.2193	8.135	16	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<4>,1|H<1>}	O(C[5a]C[5a]N[5a])	132.3750	0.000	1	134.1370	3.066	3	131.2193	8.135	16	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|Ru<9>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|Ru<9>,1|C<3>}	O(C[5a]C[5a]N[5a])	135.8770	0.000	1	134.1370	3.066	3	131.2193	8.135	16	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|Zn<5>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|Zn<5>,1|C<3>}	O(C[5a]C[5a]N[5a])	134.1590	0.000	1	134.1370	3.066	3	131.2193	8.135	16	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|N<3>,1|S<4>}	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H){1|C<4>,1|S<4>}	O(C[5a]C[5a]N[5a])	131.8975	0.107	2	131.8975	0.011	2	131.2193	8.135	16	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){2|H<1>}	O(C[5a]C[5a]N[5a])	131.9100	0.000	1	131.9100	0.000	1	131.2193	8.135	16	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<4>,1|H<1>}	O(C[5a]C[5a]N[5a])	125.8210	0.180	2	125.8210	0.032	2	131.2193	8.135	16	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O){1|N<3>,1|S<4>}	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H){1|H<1>,1|S<4>}	O(C[5a]C[5a]N[5a])	130.9537	0.546	3	130.9537	0.299	3	131.2193	8.135	16	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]S[5a]C)(O)	C[5a](C[5a]S[5a]Cl)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]S[5a]C)(O){1|Cl<1>}	C[5a](C[5a]S[5a]Cl)(C[5a]N[5a]O)(H){1|C<4>}	O(C[5a]C[5a]N[5a])	128.8090	0.238	2	128.8090	0.056	2	131.2193	8.135	16	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(O)	C[5a](C[5a]N[5,5a]C)(C[5a]N[5,5a]O)(H)	O(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(O){1|C<4>,3|C<3>}	C[5a](C[5a]N[5,5a]C)(C[5a]N[5,5a]O)(H){2|C<3>}	O(C[5a]N[5,5a]C[5a])	132.0410	0.000	1	132.6935	0.852	2	132.3987	0.687	3	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(O)	C[5a](C[5a]N[5,5a]C)(C[5a]N[5,5a]O)(H)	O(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(O){1|Cr<6>,1|C<4>,2|C<3>}	C[5a](C[5a]N[5,5a]C)(C[5a]N[5,5a]O)(H){2|C<3>}	O(C[5a]N[5,5a]C[5a])	133.3460	0.000	1	132.6935	0.852	2	132.3987	0.687	3	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(O)	C[5a](C[5a]N[5,5a]C[6a])(C[5a]N[5,5a]O)(H)	O(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(O){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5,5a]C[6a])(C[5a]N[5,5a]O)(H){1|C<4>,3|C<3>}	O(C[5a]N[5,5a]C[5a])	131.8090	0.000	1	131.8090	0.000	1	132.3987	0.687	3	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	N[5a,5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(O)	C[5a](C[5a]N[5a,5a]C)(C[5a]N[5a,5a]O)(H)	O(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(O){1|C<4>,1|O<1>,2|C<3>}	C[5a](C[5a]N[5a,5a]C)(C[5a]N[5a,5a]O)(H){2|C<3>}	O(C[5a]N[5a,5a]C[5a])	132.6140	0.000	1	132.6140	0.000	1	132.6315	0.001	2	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	N[5a,5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(O)	C[5a](C[5a]N[5a,5a]C[6a])(C[5a]N[5a,5a]O)(H)	O(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(O){1|O<1>,3|C<3>}	C[5a](C[5a]N[5a,5a]C[6a])(C[5a]N[5a,5a]O)(H){4|C<3>}	O(C[5a]N[5a,5a]C[5a])	132.6490	0.000	1	132.6490	0.000	1	132.6315	0.001	2	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(O)	C[5a](C[5a]N[5a,6]H)(C[5a]N[5a,6]O)(H)	O(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(O){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a,6]H)(C[5a]N[5a,6]O)(H){1|C<3>,1|C<4>}	O(C[5a]N[5a,6]C[5a])	132.0840	0.000	1	132.2463	0.202	3	132.2463	0.202	3	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(O)	C[5a](C[5a]N[5a,6]H)(C[5a]N[5a,6]O)(H)	O(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(O){1|O<2>,2|C<4>,2|H<1>}	C[5a](C[5a]N[5a,6]H)(C[5a]N[5a,6]O)(H){2|C<4>}	O(C[5a]N[5a,6]C[5a])	132.3275	0.603	2	132.2463	0.202	3	132.2463	0.202	3	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(O)	C[5a](C[5a]N[5a,6a]C)(C[5a]N[5a,6a]O)(H)	O(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(O){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a,6a]C)(C[5a]N[5a,6a]O)(H){2|C<3>}	O(C[5a]N[5a,6a]C[5a])	132.1670	0.464	3	132.1670	0.215	3	132.1670	0.215	3	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	132.0338	0.293	5	131.9152	0.291	8	132.1847	2.908	12	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	131.7177	0.868	3	131.9152	0.291	8	132.1847	2.908	12	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]O[5a])(C[5a]C[5a]H)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]O[5a])(C[5a]C[5a]H)(O){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]O)(H){3|C<3>}	O(C[5a]C[5a]N[5a])	132.3390	0.000	1	132.3390	0.000	1	132.1847	2.908	12	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]S[5a])(C[5a]C[5a]H)(O)	C[5a](C[5a]S[5a]Cl)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]S[5a])(C[5a]C[5a]H)(O){1|Cl<1>,2|C<3>}	C[5a](C[5a]S[5a]Cl)(C[5a]N[5a]O)(H){1|C<3>}	O(C[5a]C[5a]N[5a])	128.5310	0.000	1	128.5310	0.000	1	132.1847	2.908	12	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(O){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	135.0125	0.046	2	135.0125	0.002	2	132.1847	2.908	12	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(O)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(O){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H){1|Cd<4>,1|N<3>}	O(C[5a]C[5a]N[5a])	126.0570	0.000	1	126.1655	0.024	2	126.1655	0.024	2	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(O)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(O){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H){1|Cd<4>,1|N<3>}	O(C[5a]C[5a]N[5a])	126.2740	0.000	1	126.1655	0.024	2	126.1655	0.024	2	129.3381	11.732	68	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)2(O)	C[5a](C[5a]C[5a]O)2(OC)	O(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)2(O){1|O<1>,1|O<2>}	C[5a](C[5a]C[5a]O)2(OC){2|O<1>}	O(C[5a]C[5a]2)	129.6105	0.316	2	129.6105	0.100	2	128.1771	1.015	7	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)2(O)	C[5a](C[5a]C[5a]O)2(OCo)	O(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)2(O){1|O<1>,1|O<2>}	C[5a](C[5a]C[5a]O)2(OCo){2|O<1>}	O(C[5a]C[5a]2)	127.6030	0.000	1	127.6030	0.000	1	128.1771	1.015	7	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)2(O)	C[5a](C[5a]C[5a]O)2(OMn)	O(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)2(O){1|O<1>,1|O<2>}	C[5a](C[5a]C[5a]O)2(OMn){2|O<1>}	O(C[5a]C[5a]2)	127.6710	0.000	1	127.6710	0.000	1	128.1771	1.015	7	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)2(O)	C[5a](C[5a]C[5a]O)2(ONi)	O(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)2(O){1|O<1>,1|O<2>}	C[5a](C[5a]C[5a]O)2(ONi){2|O<1>}	O(C[5a]C[5a]2)	127.4895	0.424	2	127.4895	0.179	2	128.1771	1.015	7	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)2(O)	C[5a](C[5a]C[5a]O)2(OZn)	O(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)2(O){1|O<1>,1|O<2>}	C[5a](C[5a]C[5a]O)2(OZn){2|O<1>}	O(C[5a]C[5a]2)	127.7660	0.000	1	127.7660	0.000	1	128.1771	1.015	7	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]C[5a]S)(O)	C[5a](C[5a]C[5a]O)(C[5a]C[5a]S)(SNi)	O(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]C[5a]S)(O){1|O<1>,1|S<2>}	C[5a](C[5a]C[5a]O)(C[5a]C[5a]S)(SNi){2|O<1>}	O(C[5a]C[5a]2)	129.2593	0.420	4	129.2593	0.176	4	129.2593	0.176	4	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:O-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a]C)(O)	C[5a](C[5]C[5,6a]C[5])(C[5a]N[5a]O)(S[5a]C[5a])	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a]C)(O){1|S<1>,2|C<3>}	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>}	O(C[5a]C[5a]N[5a])	127.4720	0.000	1	127.4720	0.000	1	127.4720	0.000	1	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(CN)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(CN){2|H<1>}	O(C[5a]C[5a]N[5a])	131.1915	0.175	2	131.1915	0.031	2	129.3064	3.522	5	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O)	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]O)(CN)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]O)(CN){2|C<4>,2|H<1>}	O(C[5a]C[5a]N[5a])	129.2640	0.000	1	129.2640	0.000	1	129.3064	3.522	5	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]S[5a]C)(O)	C[5a](C[5a]N[5a]O)(C[5a]S[5a]N)(CN)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]S[5a]C)(O){1|N<2>}	C[5a](C[5a]N[5a]O)(C[5a]S[5a]N)(CN){1|C<4>}	O(C[5a]C[5a]N[5a])	127.4680	0.000	1	127.4680	0.000	1	129.3064	3.522	5	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]S[5a]H)(O)	C[5a](C[5a]N[5a]O)(C[5a]S[5a]N)(CN)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]S[5a]H)(O){1|N<3>}	C[5a](C[5a]N[5a]O)(C[5a]S[5a]N)(CN){1|H<1>}	O(C[5a]C[5a]N[5a])	127.4170	0.000	1	127.4170	0.000	1	129.3064	3.522	5	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a])	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(O){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]){1|C<4>,1|H<1>}	O(C[5a]C[5a]N[5a])	131.8790	0.000	1	131.8790	0.000	1	131.8790	0.000	1	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]O)(S[5a]C[5a])	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(O){1|C<3>,1|S<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]O)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|S<1>}	O(C[5a]C[5a]N[5a])	125.0444	0.389	13	125.0444	0.152	13	124.8772	0.531	14	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C[6a])(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]O)(S[5a]C[5a])	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C[6a])(O){1|S<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]O)(S[5a]C[5a]){1|N<3>,1|O<1>,1|S<1>,2|C<3>}	O(C[5a]C[5a]N[5a])	122.7040	0.000	1	122.7040	0.000	1	124.8772	0.531	14	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O){2|H<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC){2|H<1>}	O(C[5a]C[5a]N[5a])	131.6150	0.000	1	131.6150	0.000	1	131.5877	0.004	4	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CN)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O){2|H<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CN){2|H<1>}	O(C[5a]C[5a]N[5a])	131.5787	0.072	3	131.5787	0.005	3	131.5877	0.004	4	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(NC[6a])	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(O){1|C<4>,1|S<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(NC[6a]){1|C<4>,1|S<1>}	O(C[5a]C[5a]N[5a])	128.4660	0.000	1	128.4660	0.000	1	128.4660	0.000	1	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	131.8183	0.486	114	131.8183	0.236	114	131.8095	0.243	115	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC[5])	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC[5]){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	130.8090	0.000	1	130.8090	0.000	1	131.8095	0.243	115	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]O)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a])	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]O)(O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a]){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	131.8770	0.000	1	131.8770	0.000	1	131.8770	0.000	1	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a])	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	131.9837	1.189	3	131.9837	1.414	3	131.9837	1.414	3	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:C[5a]-3:O-1:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]O)(NC)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(O){1|Rh<6>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]O)(NC){1|Rh<6>,3|C<3>}	O(C[5a]C[5a]N[5a])	129.3470	0.000	1	129.3470	0.000	1	129.3470	0.000	1	130.8187	4.890	157	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6a])(O)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]2)	O(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6a])(O){1|H<1>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	O(C[5a]C[5a,6a]C[5a])	124.8950	0.000	1	124.8950	0.000	1	124.8950	0.000	1	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C[5a])2(O)	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]S[5a])(C[5a]C[5a]O)	O(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]C[5a])2(O){2|S<2>,4|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]S[5a])(C[5a]C[5a]O){1|H<1>,6|C<3>}	O(C[5a]C[5a]2)	126.0890	0.318	2	126.0890	0.101	2	126.0890	0.101	2	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]C[5a]O)(O)	C[5a](C[5a]C[5a]N)(C[5a]C[5a]O)(NC[6a]H)	O(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]C[5a]O)(O){1|N<3>,1|O<1>}	C[5a](C[5a]C[5a]N)(C[5a]C[5a]O)(NC[6a]H){2|O<1>}	O(C[5a]C[5a]2)	128.3990	0.000	1	128.3990	0.000	1	128.3990	0.000	1	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]C[5a])(N[5a]C[5,5a]C[6a])(O)	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]C[5a]S[5a])(C[5a]N[5a]O)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5,5a]C[5a])(N[5a]C[5,5a]C[6a])(O){1|N<3>,1|S<2>,4|C<3>}	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]C[5a]S[5a])(C[5a]N[5a]O){1|H<1>,6|C<3>}	O(C[5a]C[5a]N[5a])	127.0470	0.000	1	127.0470	0.000	1	127.0470	0.000	1	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(O)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]C[5a]H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(O){1|C<3>,1|H<1>,1|N<2>,1|S<1>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,1|S<1>}	O(C[5a]C[5a]N[5a])	128.1660	0.000	1	128.1660	0.000	1	128.1660	0.000	1	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]C[5a]N[5a])	126.7650	0.000	1	126.7650	0.000	1	126.7650	0.000	1	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(N[5a]C[5a]H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(O){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<3>,1|N<3>,1|O<1>,1|S<1>,2|H<1>}	O(C[5a]C[5a]N[5a])	128.3670	0.000	1	128.3670	0.000	1	128.3670	0.000	1	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC[6a]H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(O){1|H<1>,1|S<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC[6a]H){1|C<4>,1|S<1>}	O(C[5a]C[5a]N[5a])	129.8527	0.444	3	129.8527	0.197	3	129.8800	0.134	4	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CNO)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O){2|H<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CNO){2|H<1>}	O(C[5a]C[5a]N[5a])	129.9620	0.000	1	129.9620	0.000	1	129.8800	0.134	4	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a]H)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]O)(CC[6a]H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a]H)(O){1|C<3>,1|N<2>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]O)(CC[6a]H){1|H<1>,1|N<2>,2|C<3>}	O(C[5a]C[5a]N[5a])	127.3360	0.000	1	127.3360	0.000	1	127.3360	0.000	1	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	N[5a,6a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[5])(N[5a]C[5a,6a]H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]N[5a]O)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C[5])(N[5a]C[5a,6a]H)(O){1|N<3>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]N[5a]O){1|N<3>,3|C<3>,4|H<1>}	O(C[5a]C[5a]N[5a])	127.9960	3.199	2	127.9960	10.233	2	127.9960	10.233	2	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]C)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]O)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]C)(O){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]C[5a]N[5a])	133.3420	0.000	1	133.3420	0.000	1	129.8949	2.289	8	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]C[6])	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]C[6]){2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	129.4780	0.664	6	129.4780	0.440	6	129.8949	2.289	8	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]H){2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	128.9490	0.000	1	128.9490	0.000	1	129.8949	2.289	8	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O){1|N<2>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O){1|N<3>,2|H<1>,4|C<3>}	O(C[5a]C[5a]N[5a])	131.1300	0.000	2	131.1300	0.000	2	131.1300	0.000	2	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(O)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(C[5a]N[5a]O)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(O){1|N<2>,2|C<4>,3|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5a]C[5a]N[5a])	131.7730	0.000	1	131.7730	0.000	1	131.7730	0.000	1	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]C){4|C<3>}	O(C[5a]C[5a]N[5a])	131.1235	0.127	2	131.1235	0.016	2	131.3816	0.681	22	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]N)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]N){1|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	130.5970	0.279	2	130.5970	0.078	2	131.3816	0.681	22	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	131.3870	0.000	1	131.3870	0.000	1	131.3816	0.681	22	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]N)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]N){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	130.9405	0.115	2	130.9405	0.013	2	131.3816	0.681	22	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	131.0007	0.440	4	131.1366	0.237	5	131.3816	0.681	22	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	131.6800	0.000	1	131.1366	0.237	5	131.3816	0.681	22	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	132.8360	0.111	4	132.8360	0.012	4	131.3816	0.681	22	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	131.7930	0.000	1	131.7930	0.000	1	131.3816	0.681	22	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	131.2372	0.321	4	131.2372	0.103	4	131.3816	0.681	22	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CNO)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CNO){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	129.9180	0.000	1	129.9180	0.000	1	131.3816	0.681	22	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(C[5a]N[5a]O)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(O){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(C[5a]N[5a]O){1|C<3>,1|C<4>,1|H<1>,1|O<1>,2|N<3>}	O(C[5a]C[5a]N[5a])	130.6890	0.451	2	130.6890	0.204	2	131.4197	1.113	9	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(C[5a]N[5a]O)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(O){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(C[5a]N[5a]O){1|N<3>,2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	132.5680	0.000	1	131.8342	1.599	5	131.4197	1.113	9	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(C[5a]N[5a]O)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(O){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(C[5a]N[5a]O){1|N<2>,2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	131.6508	1.381	4	131.8342	1.599	5	131.4197	1.113	9	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]O)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(O){1|N<2>,1|S<2>,2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]O){1|C<4>,3|C<3>}	O(C[5a]C[5a]N[5a])	131.1140	0.438	2	131.1140	0.192	2	131.4197	1.113	9	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCC)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCC){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	133.1550	0.000	1	133.1550	0.000	1	131.0856	0.728	41	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	131.2489	0.556	25	131.2489	0.310	25	131.0856	0.728	41	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC[6]H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC[6]H){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	131.2470	0.000	1	131.2470	0.000	1	131.0856	0.728	41	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCoC)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCoC){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	131.3000	0.513	2	131.3000	0.264	2	131.0856	0.728	41	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCuC)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCuC){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	130.4522	0.869	6	130.4522	0.755	6	131.0856	0.728	41	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	128.9090	0.000	1	128.9090	0.000	1	131.0856	0.728	41	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHS)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHS){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	130.9328	1.154	5	130.9328	1.332	5	131.0856	0.728	41	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:N[5]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N[5])(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(N[5]C[5]2)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N[5])(O){2|C<4>,4|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(N[5]C[5]2){1|C<4>,2|O<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	131.0470	0.000	1	131.0470	0.000	1	131.0470	0.000	1	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[3])(C[5a]N[5a]C)(O)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CCH)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[3])(C[5a]N[5a]C)(O){1|Se<1>,2|C<4>,2|H<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CCH){1|Se<1>,1|C<4>}	O(C[5a]C[5a]N[5a])	129.7490	0.000	1	129.7490	0.000	1	129.7490	0.000	1	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	N[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N[5])(O)	C[5a](N[5]C[5,5]C[5])(C[5a]N[5a]C)(C[5a]N[5a]O)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N[5])(O){3|C<3>,3|C<4>}	C[5a](N[5]C[5,5]C[5])(C[5a]N[5a]C)(C[5a]N[5a]O){1|O<1>,1|S<2>,2|C<4>,3|C<3>}	O(C[5a]C[5a]N[5a])	130.5540	0.000	1	130.5540	0.000	1	130.5540	0.000	1	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]O)(CCO)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O){1|Cu<2>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]O)(CCO){1|Cu<2>,3|C<3>}	O(C[5a]C[5a]N[5a])	135.4890	0.000	1	135.4890	0.000	1	131.9670	5.283	5	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]O)(CC[6]H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O){1|Cu<3>,1|S<2>,2|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]O)(CC[6]H){1|C<3>,1|S<2>}	O(C[5a]C[5a]N[5a])	130.3290	0.000	1	131.0865	1.876	4	131.9670	5.283	5	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]O)(CC[6]H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O){1|Cu<4>,1|S<2>,2|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]O)(CC[6]H){1|C<3>,1|S<2>}	O(C[5a]C[5a]N[5a])	131.3390	1.559	3	131.0865	1.876	4	131.9670	5.283	5	130.6672	2.740	106	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C)2(O)	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]O)(CH3)	O(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]C)2(O){2|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]O)(CH3){1|C<4>,3|C<3>}	O(C[5a]C[5a]2)	125.5370	0.204	2	125.5370	0.041	2	125.5370	0.041	2	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(O){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){2|C<3>}	O(C[5a]C[5a]N[5a])	130.5880	0.000	1	130.5880	0.000	1	130.7777	0.516	9	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(O){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	132.5260	0.000	1	132.5260	0.000	1	130.7777	0.516	9	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]HH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]HH){2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	130.1700	0.000	1	130.1700	0.000	1	130.7777	0.516	9	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3){2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	130.6000	0.419	2	130.6000	0.175	2	130.7777	0.516	9	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){2|H<1>}	O(C[5a]C[5a]N[5a])	130.9190	0.000	1	130.9190	0.000	1	130.7777	0.516	9	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3){2|H<1>}	O(C[5a]C[5a]N[5a])	130.6195	0.428	2	130.6195	0.183	2	130.7777	0.516	9	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]O)(CH3)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]O)(CH3){2|C<4>,3|H<1>}	O(C[5a]C[5a]N[5a])	130.3570	0.000	1	130.3570	0.000	1	130.7777	0.516	9	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){2|H<1>}	O(C[5a]C[5a]N[5a])	131.9765	0.674	2	131.9765	0.454	2	131.9765	0.454	2	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	N[5a,5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]N[5a,5a]C)(C[5a]N[5a,5a]O)(CH3)	O(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C)(O){1|C<4>,1|O<1>,2|C<3>}	C[5a](C[5a]N[5a,5a]C)(C[5a]N[5a,5a]O)(CH3){2|C<3>}	O(C[5a]N[5a,5a]C[5a])	131.7290	0.219	2	131.7290	0.048	2	131.7290	0.048	2	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]CC)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]CC){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	130.9300	0.177	2	130.9300	0.031	2	131.0918	0.389	13	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]HH)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]HH){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	131.3845	0.387	2	131.3845	0.150	2	131.0918	0.389	13	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]2H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]2H){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	131.1975	0.258	2	131.1975	0.067	2	131.0918	0.389	13	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	131.8165	0.879	2	131.5090	0.670	3	131.0918	0.389	13	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){2|C<3>}	O(C[5a]C[5a]N[5a])	130.8940	0.000	1	131.5090	0.670	3	131.0918	0.389	13	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HH)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HH){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	131.6260	0.000	1	131.6260	0.000	1	131.0918	0.389	13	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HN)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HN){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	130.8080	0.000	1	130.8080	0.000	1	131.0918	0.389	13	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3){2|C<3>}	O(C[5a]C[5a]N[5a])	130.1040	0.000	2	130.1040	0.000	2	131.0918	0.389	13	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NH3)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NH3){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	131.2088	1.206	4	131.2088	1.454	4	130.9824	1.347	5	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NRuHH)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NRuHH){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	130.0770	0.000	1	130.0770	0.000	1	130.9824	1.347	5	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]P)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(PC[6a]3)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]P)(O){1|Pd<4>,1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(PC[6a]3){1|Pd<4>,1|C<3>}	O(C[5a]C[5a]N[5a])	130.8920	0.000	1	130.8920	0.000	1	130.8920	0.000	1	130.7494	2.298	34	130.2144	10.896	565	129.8042	8.766	873
727	727	863	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:1:	4:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C[5a](CC[5a]C[6a]H)(C[5a]N[5a]C)(C[5a]N[5a]O)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,1|H<1>,2|C<3>}	C[5a](CC[5a]C[6a]H)(C[5a]N[5a]C)(C[5a]N[5a]O){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	131.5585	0.596	2	131.5585	0.355	2	131.5585	0.355	2	131.5585	0.355	2	130.2144	10.896	565	129.8042	8.766	873
727	727	874	0:SP2_SP2_SP3	C[5a]	C[5a]	B[6]	4:3:3:	3:2:1:	3:3:3:3:	B[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a,6]-3:N[5a,6]-3:C[5a]-3:C[5a]-3:	C[5a](B[6]N[5a,6]2C[5a])(C[5a]C[5a]H)(C[5a]S[5a]H)	C[5a](C[5a]C[5a]B[6])(S[5a]C[5a])(H)	B[6](N[5a,6]C[5a,6]C[5a])2(C[5a]C[5a]2)2	C[5a](B[6]N[5a,6]2C[5a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|H<1>,6|C<3>}	C[5a](C[5a]C[5a]B[6])(S[5a]C[5a])(H){1|C<3>,2|H<1>,2|N<3>}	B[6](N[5a,6]C[5a,6]C[5a])2(C[5a]C[5a]2)2{2|S<2>,5|H<1>,8|C<3>}	126.4370	0.870	2	126.4370	0.756	2	126.4370	0.756	2	126.4370	0.756	2	125.3718	2.182	4	125.3718	2.182	4
727	727	874	0:SP2_SP2_SP3	C[5a]	C[5a]	B[6]	4:3:3:	3:3:1:	3:3:3:3:	B[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:N[5a,6]-3:C[5a]-3:C[5a]-3:	C[5a](B[6]N[5a,6]2C[5a])(C[5a]C[5a]H)(C[5a]S[5a]H)	C[5a](C[5a]C[5a]B[6])(C[5a]S[5a]H)(H)	B[6](N[5a,6]C[5a,6]C[5a])2(C[5a]C[5a]2)2	C[5a](B[6]N[5a,6]2C[5a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|H<1>,6|C<3>}	C[5a](C[5a]C[5a]B[6])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,2|N<3>}	B[6](N[5a,6]C[5a,6]C[5a])2(C[5a]C[5a]2)2{2|S<2>,5|H<1>,8|C<3>}	124.3065	1.118	2	124.3065	1.250	2	124.3065	1.250	2	124.3065	1.250	2	125.3718	2.182	4	125.3718	2.182	4
727	727	875	5:SP2_SP2_SPD6	C[5,6a]	C[5,6a]	S[5,5]	3:6:3:	3:3:3:	3:3:3:3:4:4:	C[5,6a]-3:S[5,5]-6:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C[5,6a](C[5,6a]C[5,6a]C[6a])(S[5,5]C[5,6a]3CC)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]S[5,5]C[6a])(C[6a]C[6a]H)	S[5,5](C[5,6a]C[5,6a]C[6a])4(CH3)2	C[5,6a](C[5,6a]C[5,6a]C[6a])(S[5,5]C[5,6a]3CC)(C[6a]C[6a]H){2|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]S[5,5]C[6a])(C[6a]C[6a]H){2|C<4>,3|H<1>,5|C<3>}	S[5,5](C[5,6a]C[5,6a]C[6a])4(CH3)2{4|H<1>,8|C<3>}	112.9515	0.127	2	112.9515	0.016	2	112.9515	0.016	2	112.9515	0.016	2	112.9515	0.016	2	112.9515	0.016	2
727	727	877	5:SP2_SP2_SPD6	C[5,6a]	C[5,6a,6a]	Si[3,3,4,5]	6:3:3:	3:3:3:	6:3:2:2:3:3:	Si[3,3,4,5]-6:C[5,6a,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[5,6a,6a]-3:	Si[3,3,4,5]-6:C[5,6a]-3:O[3]-2:O[3]-2:N[4]-3:N[4]-3:	C[5,6a](Si[3,3,4,5]Si[3,3,4,5]N[4]2O[3]2)(C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a]Si[3,3,4,5]C[6a])2(C[5,6a,6a]C[5,6a]2)	Si[3,3,4,5](Si[3,3,4,5]C[5,6a]N[4]2O[3]2)(C[5,6a]C[5,6a,6a]C[6a])(O[3]Si[3,3,4,5])2(N[4]C[4]C)2	C[5,6a](Si[3,3,4,5]Si[3,3,4,5]N[4]2O[3]2)(C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H){1|H<1>,2|C<4>,2|N<3>,4|C<3>}	C[5,6a,6a](C[5,6a]Si[3,3,4,5]C[6a])2(C[5,6a,6a]C[5,6a]2){2|C<3>,2|C<4>,2|H<1>,2|O<2>,4|N<3>}	Si[3,3,4,5](Si[3,3,4,5]C[5,6a]N[4]2O[3]2)(C[5,6a]C[5,6a,6a]C[6a])(O[3]Si[3,3,4,5])2(N[4]C[4]C)2{1|H<1>,2|C<4>,5|C<3>}	115.5630	0.000	1	115.5630	0.000	1	115.5630	0.000	1	115.5630	0.000	1	115.5630	0.000	1	115.5630	0.000	1
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5,5a]	Si	3:2:4:	3:3:3:	3:4:4:4:	C[5,5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5,5a]-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)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5a]Si[5])(C[5a]S[5a]Si)	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>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5a]Si[5])(C[5a]S[5a]Si){1|Si<4>,1|C<3>,1|H<1>,1|S<2>,2|C<4>}	Si(C[5a]C[5,5a]S[5a])(CH3)3	134.3427	1.154	3	134.3427	1.333	3	134.3427	1.333	3	134.6163	1.188	4	132.1070	5.610	15	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5,5a]	Si	3:2:4:	3:3:3:	3:4:4:4:	C[5,5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:C[5]-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)	C[5,5a](C[5,5a]C[5a]Si[5])(C[5a]S[5a]Si)(C[5]C[5]C)	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>}	C[5,5a](C[5,5a]C[5a]Si[5])(C[5a]S[5a]Si)(C[5]C[5]C){1|Si<4>,1|S<2>,2|C<4>}	Si(C[5a]C[5,5a]S[5a])(CH3)3	135.4370	0.000	1	135.4370	0.000	1	135.4370	0.000	1	134.6163	1.188	4	132.1070	5.610	15	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5,5a]	Si	3:2:4:	3:3:4:	3:4:4:4:	C[5,5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:Si[5]-4:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5,5a]C[5,5a]Si[5])(S[5a]C[5a])(SiC3)	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]S[5a]Si)(Si[5]C[5]CC)	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>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]S[5a]Si)(Si[5]C[5]CC){1|Si<4>,1|C<2>,1|S<2>}	Si(C[5a]C[5,5a]S[5a])(CH3)3	133.0530	0.000	1	133.0530	0.000	1	133.0530	0.000	1	133.0530	0.000	1	132.1070	5.610	15	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5,5a]	Si	3:2:4:	3:4:3:	3:4:4:4:	C[5,5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:Si[5]-4: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)	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(C[5a]S[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>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(C[5a]S[5a]Si){1|Br<1>,1|C<3>,1|S<2>}	Si(C[5a]C[5,5a]S[5a])(CH3)3	131.8040	0.765	3	131.8120	0.593	8	131.8120	0.593	8	131.8120	0.593	8	132.1070	5.610	15	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5,5a]	Si	3:2:4:	3:4:3:	3:4:4:4:	C[5,5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:Si[5]-4: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)	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(C[5a]S[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|Si<4>,2|C<3>,2|C<4>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(C[5a]S[5a]Si){1|Si<4>,1|C<3>,1|S<2>}	Si(C[5a]C[5,5a]S[5a])(CH3)3	132.1277	0.732	3	131.8120	0.593	8	131.8120	0.593	8	131.8120	0.593	8	132.1070	5.610	15	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5,5a]	Si	3:2:4:	3:4:3:	3:4:4:4:	C[5,5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:Si[5]-4: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)	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(C[5a]S[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>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(C[5a]S[5a]Si){1|S<2>,2|C<3>}	Si(C[5a]C[5,5a]S[5a])(CH3)3	131.3505	1.087	2	131.8120	0.593	8	131.8120	0.593	8	131.8120	0.593	8	132.1070	5.610	15	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5,5a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5,5a]-3:C[5a,6a]-3:Si-4:	C[5,5a]-3:C[5,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(SiC3)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]Si)	Si(C[5a]C[5a,6a]C[5,5a])(CC3)(CH3)2	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(SiC3){1|H<1>,5|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]Si){1|Si<4>,1|H<1>,4|C<3>}	Si(C[5a]C[5a,6a]C[5,5a])(CC3)(CH3)2	129.6490	0.000	1	129.6490	0.000	1	127.7955	6.871	2	127.7955	6.871	2	132.1070	5.610	15	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5,5a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5,5a]-3:C[5a,6a]-3:Si-4:	C[5,5a]-3:C[5,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(SiC3)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]Si)	Si(C[5a]C[5a,6a]C[5,5a])(CH3)3	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(SiC3){1|H<1>,5|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]Si){1|Si<4>,1|H<1>,4|C<3>}	Si(C[5a]C[5a,6a]C[5,5a])(CH3)3	125.9420	0.000	1	125.9420	0.000	1	127.7955	6.871	2	127.7955	6.871	2	132.1070	5.610	15	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,5a]	Si	3:2:4:	3:2:3:	3:4:4:4:	C[5a,5a]-3:S[5a]-2:Si-4:	C[5a,5a]-3:S[5a]-2: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)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(C[5a]S[5a]Si)	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>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(C[5a]S[5a]Si){1|Si<4>,1|C<3>,1|S<2>}	Si(C[5a]C[5a,5a]S[5a])(CH3)3	131.6780	0.132	2	131.6780	0.017	2	131.6780	0.017	2	131.6780	0.017	2	129.4563	5.343	8	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,5a]	Si	3:2:4:	3:3:3:	3:4:4:4:	C[5a,5a]-3:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a,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)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(C[5a]S[5a]Si)	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>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(C[5a]S[5a]Si){1|Si<4>,2|C<3>}	Si(C[5a]C[5a,5a]S[5a])(CH3)3	131.4925	0.422	2	131.4925	0.178	2	131.4925	0.178	2	131.4925	0.178	2	129.4563	5.343	8	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,5a]	Si	3:3:4:	3:2:3:	3:4:4:4:	C[5a,5a]-3:C[5a]-3:Si-4:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(SiC3)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]Si)	Si(C[5a]C[5a,5a]C[5a])(CH3)3	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(SiC3){2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]Si){1|Br<1>,1|C<3>,1|S<2>}	Si(C[5a]C[5a,5a]C[5a])(CH3)3	127.3272	0.550	4	127.3272	0.303	4	127.3272	0.303	4	127.3272	0.303	4	129.4563	5.343	8	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,6]	Si	3:2:4:	3:3:2:	3:3:3:3:	C[5a,6]-3:S[5a]-2:Si-4:	C[5a,6]-3:C[5a]-3:O[6]-2:	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)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Si)(O[6]C[6])	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>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Si)(O[6]C[6]){1|C<4>,3|H<1>}	Si(C[5a]C[5a,6]S[5a])4	129.2190	0.000	1	129.2190	0.000	1	129.2190	0.000	1	129.2190	0.000	1	128.3643	6.349	7	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,6]	Si	3:2:4:	3:3:2:	3:3:4:4:	C[5a,6]-3:S[5a]-2:Si-4:	C[5a,6]-3:C[5a]-3:O[6]-2:	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)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Si)(O[6]C[6])	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>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Si)(O[6]C[6]){1|Br<1>,1|C<4>,2|H<1>}	Si(C[5a]C[5a,6]S[5a])2(CH3)2	128.9620	5.032	2	128.6252	9.625	4	128.6252	9.625	4	128.6252	9.625	4	128.3643	6.349	7	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,6]	Si	3:2:4:	3:3:2:	3:3:4:4:	C[5a,6]-3:S[5a]-2:Si-4:	C[5a,6]-3:C[5a]-3:O[6]-2:	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)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Si)(O[6]C[6])	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>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Si)(O[6]C[6]){1|C<4>,1|I<1>,2|H<1>}	Si(C[5a]C[5a,6]S[5a])2(CH3)2	128.2885	1.761	2	128.6252	9.625	4	128.6252	9.625	4	128.6252	9.625	4	128.3643	6.349	7	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,6]	Si	3:2:4:	3:3:2:	3:4:4:4:	C[5a,6]-3:S[5a]-2:Si-4:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SiC3)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Si)(O[6]C[6])	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>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Si)(O[6]C[6]){1|C<4>,1|I<1>,2|H<1>}	Si(C[5a]C[5a,6]S[5a])(CCHH)(CH3)2	127.4150	2.533	2	127.4150	6.415	2	127.4150	6.415	2	127.4150	6.415	2	128.3643	6.349	7	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Si	3:2:4:	3:3:2:	3:4:4:4:	C[5a,6a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:Si-4:C-4:C-4:	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(SiSiCC)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]S[5a]Si)(N[6a]C[6a])	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>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]S[5a]Si)(N[6a]C[6a]){1|Si<4>,1|C<3>,1|C<4>}	Si(C[5a]C[5a,6a]S[5a])(SiC[5a]CC)(CH3)2	129.3270	0.270	2	129.3270	0.073	2	129.3270	0.073	2	129.3270	0.073	2	131.3667	19.625	24	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Si	3:2:4:	3:3:3:	3:4:4:4:	C[5a,6a]-3:O[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(SiC3)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]O[5a]Si)(C[6a]C[6a]H)	Si(C[5a]C[5a,6a]O[5a])(CC3)(CH3)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(SiC3){1|Si<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]O[5a]Si)(C[6a]C[6a]H){1|Si<4>,1|H<1>,2|C<3>}	Si(C[5a]C[5a,6a]O[5a])(CC3)(CH3)2	137.9510	0.000	1	137.9510	0.000	1	137.9510	0.000	1	136.1789	16.299	8	131.3667	19.625	24	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Si	3:2:4:	3:3:3:	3:4:4:4:	C[5a,6a]-3:O[5a]-2:Si-4:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(O[5a]C[5a])(SiC3)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]O[5a]Si)	Si(C[5a]C[5a,6a]O[5a])(CC3)(CH3)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(O[5a]C[5a])(SiC3){1|Si<4>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]O[5a]Si){1|Si<4>,2|H<1>,3|C<3>}	Si(C[5a]C[5a,6a]O[5a])(CC3)(CH3)2	143.1860	0.000	1	143.1860	0.000	1	143.1860	0.000	1	136.1789	16.299	8	131.3667	19.625	24	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Si	3:2:4:	3:3:3:	3:4:4:4:	C[5a,6a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:C[6a]-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)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]Si)(C[6a]C[6a]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>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]Si)(C[6a]C[6a]2){1|Si<4>,2|H<1>,3|C<3>}	Si(C[5a]C[5a,6a]S[5a])(CC3)(CH3)2	138.6855	0.514	2	138.6855	0.264	2	134.7157	9.801	6	136.1789	16.299	8	131.3667	19.625	24	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Si	3:2:4:	3:3:3:	3:4:4:4:	C[5a,6a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:C[6a]-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)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]Si)(C[6a]C[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){1|Si<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]Si)(C[6a]C[6a]H){1|Si<4>,1|H<1>,2|C<3>}	Si(C[5a]C[5a,6a]S[5a])(CC3)(CH3)2	132.7990	0.235	2	132.7308	0.488	4	134.7157	9.801	6	136.1789	16.299	8	131.3667	19.625	24	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Si	3:2:4:	3:3:3:	3:4:4:4:	C[5a,6a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:C[6a]-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)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]Si)(C[6a]C[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>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]Si)(C[6a]C[6a]H){2|C<3>,2|H<1>}	Si(C[5a]C[5a,6a]S[5a])(CC3)(CH3)2	132.6625	1.179	2	132.7308	0.488	4	134.7157	9.801	6	136.1789	16.299	8	131.3667	19.625	24	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Si	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SiC[6a]2H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Si)(C[6a]C[6a]C)	Si(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SiC[6a]2H){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Si)(C[6a]C[6a]C){1|C<3>,1|C<4>,3|H<1>}	Si(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2(H)	132.4230	0.000	1	132.4230	0.000	1	132.4230	0.000	1	132.4230	0.000	1	131.3667	19.625	24	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Si	3:3:4:	3:3:3:	3:3:3:3:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SiC[6a]3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Si)(C[6a]C[6a]H)	Si(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SiC[6a]3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Si)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	Si(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)3	131.3520	0.000	1	131.3520	0.000	1	131.3520	0.000	1	131.3520	0.000	1	131.3667	19.625	24	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5,5a]-3:C[5a,6a]-3:Si-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(SiC3)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[5a]C[5,5a]Si)(C[6a]C[6a]H)	Si(C[5a]C[5a,6a]C[5,5a])(CC3)(CH3)2	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(SiC3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[5a]C[5,5a]Si)(C[6a]C[6a]H){2|H<1>,3|C<3>}	Si(C[5a]C[5a,6a]C[5,5a])(CC3)(CH3)2	125.7250	0.000	1	125.7250	0.000	1	127.1805	4.237	2	128.3942	4.292	6	131.3667	19.625	24	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5,5a]-3:C[5a,6a]-3:Si-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(SiC3)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[5a]C[5,5a]Si)(C[6a]C[6a]H)	Si(C[5a]C[5a,6a]C[5,5a])(CH3)3	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(SiC3){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[5a]C[5,5a]Si)(C[6a]C[6a]H){2|H<1>,3|C<3>}	Si(C[5a]C[5a,6a]C[5,5a])(CH3)3	128.6360	0.000	1	128.6360	0.000	1	127.1805	4.237	2	128.3942	4.292	6	131.3667	19.625	24	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(SiC3)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Si)(C[6a]C[6a]H)	Si(C[5a]C[5a,6a]C[5a])(CH3)3	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(SiC3){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Si)(C[6a]C[6a]H){2|H<1>,3|C<3>}	Si(C[5a]C[5a,6a]C[5a])(CH3)3	127.3055	0.151	2	127.3055	0.023	2	127.3055	0.023	2	128.3942	4.292	6	131.3667	19.625	24	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(SiC3)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]Si)(C[6a]C[6a]H)	Si(C[5a]C[5a,6a]C[5a])(CCCH)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(SiC3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]Si)(C[6a]C[6a]H){1|C<3>,3|H<1>}	Si(C[5a]C[5a,6a]C[5a])(CCCH)3	130.6965	1.132	2	130.6965	1.282	2	130.6965	1.282	2	128.3942	4.292	6	131.3667	19.625	24	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Si	3:4:3:	3:3:3:	3:3:3:1:	C[5a,6a]-3:Si-4:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[5a]C[6a]H)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Si)(C[6a]C[6a]H)	Si(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[5a]C[6a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Si)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	Si(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(H)	129.1155	1.882	4	129.1155	3.540	4	129.1155	3.540	4	129.1155	3.540	4	131.3667	19.625	24	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Si	3:4:3:	3:3:3:	3:3:3:3:	C[5a,6a]-3:Si-4:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[5a]C[6a]2)(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Si)(C[6a]C[6a]H)	Si(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[5a]C[6a]2)(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Si)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	Si(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)2	127.0565	0.032	2	127.0565	0.001	2	127.0565	0.001	2	127.0565	0.001	2	131.3667	19.625	24	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:2:3:	3:4:4:4:	C[5a]-3:N[5a]-2:Si-4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SiC3)	C[5a](C[5a]N[5a]Si)(N[5a]N[5a])(CC[6a]O)	Si(C[5a]C[5a]N[5a])(CH3)3	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SiC3){1|C<3>}	C[5a](C[5a]N[5a]Si)(N[5a]N[5a])(CC[6a]O){1|C<3>}	Si(C[5a]C[5a]N[5a])(CH3)3	133.0820	0.000	1	133.0820	0.000	1	133.0820	0.000	1	133.0820	0.000	1	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:3:3:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	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)	C[5a](C[5a]C[5a]Pt)(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5a]C[5a]Pt)(C[5a]S[5a]Si)(H){1|C<3>}	Si(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2(CH3)	125.6860	0.000	1	125.6860	0.000	1	125.6860	0.000	1	125.6860	0.000	1	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:2:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:O-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiCCO)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|Si<4>}	Si(C[5a]C[5a]S[5a])(CH3)2(OSi)	126.8935	0.067	2	126.8935	0.005	2	126.8935	0.005	2	126.8935	0.005	2	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:N[5a]-2:Si-4:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SiC3)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]Si)(H)	Si(C[5a]C[5a]N[5a])(CH3)3	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SiC3){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]Si)(H){2|C<3>}	Si(C[5a]C[5a]N[5a])(CH3)3	130.5140	0.000	1	130.5140	0.000	1	130.5140	0.000	1	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:O[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5,5a]H)(O[5a]C[5,5a])(SiC3)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]O[5a]Si)(H)	Si(C[5a]C[5a]O[5a])(CH3)3	C[5a](C[5a]C[5,5a]H)(O[5a]C[5,5a])(SiC3){1|C<3>,1|P<4>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]O[5a]Si)(H){1|O<1>,3|C<3>}	Si(C[5a]C[5a]O[5a])(CH3)3	134.6550	0.164	2	134.6550	0.027	2	134.6550	0.027	2	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:O[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(SiC[5]CC)	C[5a](C[5a]O[5a]Si)(C[5a]C[5a]H)(H)	Si(C[5a]C[5a]O[5a])(C[5]C[5]2Sc)(CH3)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(SiC[5]CC){1|C<4>,1|H<1>}	C[5a](C[5a]O[5a]Si)(C[5a]C[5a]H)(H){1|C<4>}	Si(C[5a]C[5a]O[5a])(C[5]C[5]2Sc)(CH3)2	133.2690	0.000	1	133.2690	0.000	1	133.2690	0.000	1	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Si)(H){1|Si<4>,2|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	127.0090	0.345	3	127.2016	0.249	5	128.3175	1.637	15	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Si)(H){3|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	127.4905	0.692	2	127.2016	0.249	5	128.3175	1.637	15	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	C[5a](C[5,5a]C[5,5a]B[5])(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5,5a]C[5,5a]B[5])(C[5a]S[5a]Si)(H){3|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	128.4200	2.400	2	129.0570	4.097	3	128.3175	1.637	15	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	C[5a](C[5,5a]C[5,5a]B[5])(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5,5a]C[5,5a]B[5])(C[5a]S[5a]Si)(H){1|N<3>,3|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	130.3310	0.000	1	129.0570	4.097	3	128.3175	1.637	15	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	C[5a](C[5,5a]C[5,5a]Ga[5,5])(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5,5a]C[5,5a]Ga[5,5])(C[5a]S[5a]Si)(H){1|N<4>,3|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	129.7145	0.036	2	129.7145	0.001	2	128.3175	1.637	15	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Si)(H){1|Au<2>,3|C<3>}	Si(C[5a]C[5a]S[5a])(CC3)(CH3)2	127.7430	0.153	2	127.7430	0.023	2	128.3175	1.637	15	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Si)(H){1|O<1>,3|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	128.9495	0.520	2	128.9495	0.270	2	128.3175	1.637	15	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]Si)(H){2|C<3>,2|O<1>}	Si(C[5a]C[5a]S[5a])(CCCH)3	128.7700	0.000	1	128.7700	0.000	1	128.3175	1.637	15	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(SiC3)	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(Br)	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>}	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(Br){1|S<2>,2|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	131.8464	1.136	5	131.8464	1.289	5	131.8464	1.289	5	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H){1|C<3>,2|S<2>}	Si(C[5a]C[5a]S[5a])(CH3)3	128.6614	1.848	5	127.2493	1.600	46	127.2051	1.902	56	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H){1|S<2>,2|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	127.0771	1.086	41	127.2493	1.600	46	127.2051	1.902	56	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Si)(H){2|C<3>}	Si(C[5a]C[5a]S[5a])(CC3)(CH3)2	126.0640	3.178	2	126.0640	10.098	2	127.2051	1.902	56	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Si)(H){2|C<3>}	Si(C[5a]C[5a]S[5a])(CCCH)3	125.8627	1.551	3	125.8627	2.406	3	127.2051	1.902	56	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Si)(H){2|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	128.0610	1.213	5	128.0610	1.472	5	127.2051	1.902	56	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:Si-4:Si-4:Si-4:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiSi3)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Si)(H){2|C<3>}	Si(C[5a]C[5a]S[5a])(SiC3)3	127.6510	0.554	2	127.6510	0.307	2	127.6510	0.307	2	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SiC3)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Si)(H){1|O<1>,2|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	129.3095	1.754	2	129.3095	3.078	2	129.3095	3.078	2	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Si)(H){3|C<3>}	Si(C[5a]C[5a]S[5a])(CC3)(CH3)2	126.5470	0.352	2	126.5470	0.124	2	127.5903	6.423	10	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Si)(H){3|C<3>}	Si(C[5a]C[5a]S[5a])(CCCH)3	129.3060	1.809	2	129.3060	3.272	2	127.5903	6.423	10	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]Si)(H){3|C<3>}	Si(C[5a]C[5a]S[5a])(CC3)(CH3)2	126.8705	0.156	2	126.8705	0.024	2	127.5903	6.423	10	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]Si)(H){3|C<3>}	Si(C[5a]C[5a]S[5a])(CCCH)3	133.1360	0.000	1	133.1360	0.000	1	127.5903	6.423	10	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Si)(H){1|B<3>,2|C<3>}	Si(C[5a]C[5a]S[5a])(CCCH)3	124.9205	0.513	2	125.7733	2.313	3	127.5903	6.423	10	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Si)(H){3|C<3>}	Si(C[5a]C[5a]S[5a])(CCCH)3	127.4790	0.000	1	125.7733	2.313	3	127.5903	6.423	10	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6a]I)(S[5a]C[5a,6a])(SiC3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Si)(I)	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>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Si)(I){1|H<1>,2|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	133.2110	0.000	1	133.2110	0.000	1	133.2110	0.000	1	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(Br)	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(Br){1|S<2>,2|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	132.5292	1.347	10	132.4027	1.587	12	132.3236	1.557	14	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(Br)	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(Br){1|Si<4>,2|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	131.7700	0.402	2	132.4027	1.587	12	132.3236	1.557	14	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]S)(Br)	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]S)(Br){1|Si<4>}	Si(C[5a]C[5a]S[5a])(CH3)3	131.8495	1.505	2	131.8495	2.266	2	132.3236	1.557	14	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	C[5a](C[5a]C[5a]Bi)(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5a]C[5a]Bi)(C[5a]S[5a]Si)(H){1|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	129.2780	0.086	2	129.2780	0.007	2	128.4479	2.473	50	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(H){1|C<3>}	Si(C[5a]C[5a]S[5a])(CCCH)3	126.5710	0.605	6	126.5710	0.366	6	128.4479	2.473	50	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(H){1|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	127.1410	1.086	2	127.1410	1.180	2	128.4479	2.473	50	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Si)(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|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Si)(H){1|C<3>,2|C<4>}	Si(C[5a]C[5a]S[5a])(CH3)3	131.2030	0.000	1	131.2030	0.000	1	128.4479	2.473	50	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	C[5a](C[5a]C[5a]Sn)(C[5a]S[5a]Si)(H)	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>}	C[5a](C[5a]C[5a]Sn)(C[5a]S[5a]Si)(H){1|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	127.1770	0.844	2	127.1770	0.713	2	128.4479	2.473	50	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H)	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H){1|C<2>,2|C<3>}	Si(C[5a]C[5a]S[5a])(CC3)(CH3)2	128.1442	1.116	4	128.6825	1.520	6	128.4479	2.473	50	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H)	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H){3|C<3>}	Si(C[5a]C[5a]S[5a])(CC3)(CH3)2	129.7590	0.619	2	128.6825	1.520	6	128.4479	2.473	50	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H){1|C<3>,1|H<1>,1|S<2>}	Si(C[5a]C[5a]S[5a])(CH3)3	128.7330	0.000	1	129.3771	1.650	13	128.4479	2.473	50	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H)	Si(C[5a]C[5a]S[5a])(CH3)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){2|C<3>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H){3|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	129.4308	1.327	12	129.3771	1.650	13	128.4479	2.473	50	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|C<3>}	Si(C[5a]C[5a]S[5a])(CCCH)3	127.4685	1.346	2	127.4685	1.811	2	128.4479	2.473	50	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|B<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	127.0680	0.754	2	128.4776	2.533	16	128.4479	2.473	50	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|B<4>}	Si(C[5a]C[5a]S[5a])(CH3)3	129.8770	0.000	1	128.4776	2.533	16	128.4479	2.473	50	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	128.5868	1.616	13	128.4776	2.533	16	128.4479	2.473	50	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:Si-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]C)(H)	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]C)(H){1|Si<4>}	Si(C[5a]C[5a]S[5a])(SiC[6a]CC)(CH3)2	125.5850	0.610	4	125.5850	0.372	4	128.0555	4.400	11	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:Si-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|C<3>}	Si(C[5a]C[5a]S[5a])(SiC[5a]CC)(CH3)2	129.3410	0.000	1	129.7002	0.869	5	128.0555	4.400	11	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:Si-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|Si<4>}	Si(C[5a]C[5a]S[5a])(SiC[5a]CC)(CH3)2	129.7900	1.051	4	129.7002	0.869	5	128.0555	4.400	11	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:Si-4:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|Si<4>}	Si(C[5a]C[5a]S[5a])(SiC[6a]CC)(CH3)2	128.8850	0.307	2	128.8850	0.094	2	128.0555	4.400	11	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:1:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:Si-4:Si-4:Si-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSi3)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|C<3>}	Si(C[5a]C[5a]S[5a])(SiC3)3	130.4295	0.381	2	130.4295	0.145	2	130.4295	0.145	2	128.5349	5.145	172	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:2:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(SiC3)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(OC)	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(OC){1|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	128.8020	0.000	1	128.8020	0.000	1	128.8020	0.000	1	130.1543	1.450	3	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:2:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SiC3)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(SC[5a])	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>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(SC[5a]){1|Si<4>}	Si(C[5a]C[5a]S[5a])(CH3)3	130.5500	0.000	1	130.5500	0.000	1	130.8305	0.157	2	130.1543	1.450	3	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:2:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SiC3)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(SS)	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>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(SS){1|Si<4>}	Si(C[5a]C[5a]S[5a])(CH3)3	131.1110	0.000	1	131.1110	0.000	1	130.8305	0.157	2	130.1543	1.450	3	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:3:	3:4:4:4:	C[5a]-3:N[5a]-2:Si-4:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(SiC3)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[6a]N[5a])(C[5a]N[5a]Si)	Si(C[5a]C[5a]N[5a])(CH3)3	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(SiC3){3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[6a]N[5a])(C[5a]N[5a]Si){1|H<1>,1|N<3>,4|C<3>}	Si(C[5a]C[5a]N[5a])(CH3)3	131.1950	0.000	1	131.1950	0.000	1	131.1950	0.000	1	133.4218	2.756	25	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:3:	3:4:4:4:	C[5a]-3:N[5a]-2:Si-4:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(SiC3)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]Si)(C[6a]C[6a]2)	Si(C[5a]C[5a]N[5a])(CCCH)3	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(SiC3){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]Si)(C[6a]C[6a]2){2|H<1>,4|C<3>}	Si(C[5a]C[5a]N[5a])(CCCH)3	137.3280	0.000	1	137.3280	0.000	1	137.3280	0.000	1	133.4218	2.756	25	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:3:	3:4:4:4:	C[5a]-3:O[5a]-2:Si-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(SiC3)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]Si)(C[6a]C[6a]2)	Si(C[5a]C[5a]O[5a])(CH3)3	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(SiC3){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]Si)(C[6a]C[6a]2){2|H<1>,4|C<3>}	Si(C[5a]C[5a]O[5a])(CH3)3	136.4960	0.000	1	136.4960	0.000	1	136.4960	0.000	1	133.4218	2.756	25	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SiC3)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(C[5]C[5]2)	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(C[5]C[5]2){2|C<3>,2|C<4>,2|F<1>}	Si(C[5a]C[5a]S[5a])(CH3)3	135.1035	1.156	2	135.1035	1.337	2	135.1035	1.337	2	133.4218	2.756	25	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3: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)	C[5a](C[5a]C[5a]Br)(C[5a]S[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){1|Br<1>,1|Si<4>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(C[5a]C[5a]2){1|Br<1>,2|Si<4>,1|C<3>,1|S<2>}	Si(C[5a]C[5a]S[5a])(CH3)3	133.0055	0.835	2	133.0055	0.697	2	133.0160	1.378	20	133.4218	2.756	25	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3: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)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)2	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)2{1|S<2>,2|H<1>,4|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	132.3160	2.601	2	133.0172	1.499	18	133.0160	1.378	20	133.4218	2.756	25	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3: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)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)2	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)2{1|Si<4>,1|H<1>,1|S<2>,4|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	133.0593	0.564	6	133.0172	1.499	18	133.0160	1.378	20	133.4218	2.756	25	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3: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)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)2	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)2{1|Si<4>,1|I<1>,1|S<2>,4|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	133.6150	0.843	4	133.0172	1.499	18	133.0160	1.378	20	133.4218	2.756	25	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:3:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3: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)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)2{1|Si<4>,1|S<2>,5|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	132.8102	1.569	6	133.0172	1.499	18	133.0160	1.378	20	133.4218	2.756	25	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:4:	3:4:4:4:	C[5a]-3:N[5a]-2:Si-4:	C[5a]-3:N[5a]-3:Si-4:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]N[5a]Si)(N[5a]N[5a])(SiC3)	C[5a](C[5a]N[5a]Si)(N[5a]N[5a]H)(SiC3)	Si(C[5a]C[5a]N[5a])(CH3)3	C[5a](C[5a]N[5a]Si)(N[5a]N[5a])(SiC3){1|H<1>}	C[5a](C[5a]N[5a]Si)(N[5a]N[5a]H)(SiC3)	Si(C[5a]C[5a]N[5a])(CH3)3	132.9580	0.000	1	132.9580	0.000	1	132.9580	0.000	1	131.8313	5.760	11	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:4:	3:4:4:4:	C[5a]-3:N[5a]-2:Si-4:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SiC3)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]Si)(CCHH)	Si(C[5a]C[5a]N[5a])(CCCH)3	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SiC3){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]Si)(CCHH){2|C<3>}	Si(C[5a]C[5a]N[5a])(CCCH)3	134.4080	0.000	1	134.4080	0.000	1	134.4080	0.000	1	131.8313	5.760	11	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:4:	3:4:4:4:	C[5a]-3:O[5a]-2:Si-4:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(SiC3)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]Si)(CH3)	Si(C[5a]C[5a]O[5a])(CC3)(CH3)2	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(SiC3){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]Si)(CH3){1|H<1>,1|O<2>,2|C<4>}	Si(C[5a]C[5a]O[5a])(CC3)(CH3)2	136.0700	0.000	1	136.0700	0.000	1	136.0700	0.000	1	131.8313	5.760	11	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:4:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SiC3)	C[5a](C[5a]C[5a]Bi)(C[5a]S[5a]Si)(CH3)	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>}	C[5a](C[5a]C[5a]Bi)(C[5a]S[5a]Si)(CH3){1|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	130.4745	0.269	2	130.4745	0.073	2	132.0935	3.669	4	131.8313	5.760	11	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:4:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SiC3)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(CCHH)	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(CCHH){1|C<3>}	Si(C[5a]C[5a]S[5a])(CH3)3	133.7125	0.671	2	133.7125	0.450	2	132.0935	3.669	4	131.8313	5.760	11	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	3:3:4:	3:4:4:4:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:Si-4:C-4:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SiSiCC)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(CH3)	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>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(CH3){1|Si<4>}	Si(C[5a]C[5a]S[5a])(SiC[6a]CC)(CH3)2	129.5835	0.276	4	129.5835	0.076	4	129.5835	0.076	4	131.8313	5.760	11	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:2:4:	4:3:3:	3:3:3:2:	C[5a]-3:S[5a]-2:Si-4:	B[5,5]-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)	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]S[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>}	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]S[5a]Si)(C[5a]C[5a]H){1|H<1>,5|C<4>}	Si(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2(OH)	130.1960	0.000	1	130.1960	0.000	1	130.1960	0.000	1	130.1960	0.000	1	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:2:1:	3:3:4:4:	C[5a]-3:C[5a]-3:Si-4:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(SiC[5a]CC)	C[5a](C[5a]C[5a]Si)(S[5a]C[5a])(H)	Si(C[5a]C[5a]2)2(CH3)2	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(SiC[5a]CC){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]Si)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	Si(C[5a]C[5a]2)2(CH3)2	123.0447	0.436	4	123.0447	0.190	4	123.0447	0.190	4	123.0447	0.190	4	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:2:1:	3:4:4:4:	C[5a,5a]-3:C[5a]-3:Si-4:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(SiC3)	C[5a](C[5a]C[5a,5a]Si)(S[5a]C[5a,5a])(Br)	Si(C[5a]C[5a,5a]C[5a])(CH3)3	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(SiC3){2|C<3>}	C[5a](C[5a]C[5a,5a]Si)(S[5a]C[5a,5a])(Br){1|C<3>,1|S<2>}	Si(C[5a]C[5a,5a]C[5a])(CH3)3	125.7135	0.852	4	125.7135	0.726	4	125.7135	0.726	4	125.6690	0.873	8	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:2:1:	3:4:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(SiC3)	C[5a](C[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(H)	Si(C[5a]C[5a,6a]C[5a])(CCCH)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(SiC3){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(H){2|C<3>}	Si(C[5a]C[5a,6a]C[5a])(CCCH)3	125.5585	0.834	2	125.5585	0.695	2	125.5585	0.695	2	125.6690	0.873	8	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:2:1:	3:4:4:4:	N[5a]-3:C[5a]-3:Si-4:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(SiC3)	C[5a](C[5a]N[5a]Si)(O[5a]N[5a])(O)	Si(C[5a]C[5a]N[5a])(CCCH)3	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(SiC3){2|C<3>}	C[5a](C[5a]N[5a]Si)(O[5a]N[5a])(O){1|C<3>}	Si(C[5a]C[5a]N[5a])(CCCH)3	124.4250	0.000	1	124.4250	0.000	1	125.6905	3.203	2	125.6690	0.873	8	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:2:1:	3:4:4:4:	N[5a]-3:C[5a]-3:Si-4:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(SiC3)	C[5a](C[5a]N[5a]Si)(O[5a]N[5a])(O)	Si(C[5a]C[5a]N[5a])(CH3)3	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(SiC3){2|C<3>}	C[5a](C[5a]N[5a]Si)(O[5a]N[5a])(O){1|C<3>}	Si(C[5a]C[5a]N[5a])(CH3)3	126.9560	0.000	1	126.9560	0.000	1	125.6905	3.203	2	125.6690	0.873	8	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:2:4:	3:4:4:4:	C[5a]-3:N[5a]-3:Si-4:	C[5a]-3:N[5a]-2:Si-4:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]N[5a]Si)(N[5a]N[5a]H)(SiC3)	C[5a](C[5a]N[5a]Si)(N[5a]N[5a])(SiC3)	Si(C[5a]C[5a]N[5a])(CH3)3	C[5a](C[5a]N[5a]Si)(N[5a]N[5a]H)(SiC3)	C[5a](C[5a]N[5a]Si)(N[5a]N[5a])(SiC3){1|H<1>}	Si(C[5a]C[5a]N[5a])(CH3)3	134.7220	0.000	1	134.7220	0.000	1	134.7220	0.000	1	134.7220	0.000	1	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:3:3:1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SiC[6a]2H)	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H)	Si(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SiC[6a]2H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H){2|C<3>}	Si(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2(H)	122.4580	0.000	1	122.4580	0.000	1	122.4580	0.000	1	122.4580	0.000	1	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:3:3:3:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SiC[6a]3)	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H)	Si(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SiC[6a]3){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H){2|C<3>}	Si(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)3	123.1720	0.000	1	123.1720	0.000	1	123.1720	0.000	1	123.1720	0.000	1	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:3:4:4:	C[5a]-3:N[5a]-3:Si-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-4:C-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC[6a]CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H)	Si(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC[6a]CC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H){1|C<4>,1|H<1>,2|C<3>}	Si(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)2	124.3703	0.820	6	124.3703	0.673	6	124.3703	0.673	6	124.3703	0.673	6	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(SiC3)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]Si)(H)	Si(C[5a]C[5a,6a]C[5a])(CH3)3	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(SiC3){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]Si)(H){4|C<3>}	Si(C[5a]C[5a,6a]C[5a])(CH3)3	126.5080	0.085	2	126.5080	0.007	2	126.5080	0.007	2	126.4826	13.738	11	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5a]-3:C[5a]-3:Si-4:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:Si-4:C-4:C-4:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(SiSiCC)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Si)(H)	Si(C[5a]C[5a]2)(SiC[6a]CC)(CH3)2	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(SiSiCC){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Si)(H){1|B<4>,1|H<1>,2|C<3>}	Si(C[5a]C[5a]2)(SiC[6a]CC)(CH3)2	127.7760	0.000	1	127.7760	0.000	1	127.7760	0.000	1	126.4826	13.738	11	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5a]-3:C[5a]-3:Si-4:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:Si-4:C-4:C-4:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(SiSiCC)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Si)(H)	Si(C[5a]C[5a]2)(SiC[6a]CC)(CH3)2	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(SiSiCC){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Si)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	Si(C[5a]C[5a]2)(SiC[6a]CC)(CH3)2	127.4720	0.000	1	127.4720	0.000	1	127.4720	0.000	1	126.4826	13.738	11	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(SiC3)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Si)(H)	Si(C[5a]C[5a]2)(CH3)3	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(SiC3){1|C<3>,1|N<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Si)(H){2|C<3>,2|N<3>}	Si(C[5a]C[5a]2)(CH3)3	120.6385	0.528	2	120.6385	0.279	2	120.6385	0.279	2	126.4826	13.738	11	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5a]-3:N[5a]-3:Si-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H)	Si(C[5a]C[5a]N[5a])(CCCH)3	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC3){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H){1|C<4>,1|H<1>,2|C<3>}	Si(C[5a]C[5a]N[5a])(CCCH)3	124.1140	0.000	1	124.1140	0.000	1	127.9313	10.951	3	126.4826	13.738	11	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5a]-3:N[5a]-3:Si-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H)	Si(C[5a]C[5a]N[5a])(CH3)3	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC3){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H){1|C<2>,1|H<1>,2|C<3>}	Si(C[5a]C[5a]N[5a])(CH3)3	129.8400	0.209	2	129.8400	0.044	2	127.9313	10.951	3	126.4826	13.738	11	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5a]-3:N[5a]-3:Si-4:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(SiC3)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Si)(Br)	Si(C[5a]C[5a]N[5a])(CCCH)3	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(SiC3){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Si)(Br){1|C<3>,1|H<1>}	Si(C[5a]C[5a]N[5a])(CCCH)3	132.5500	0.000	1	132.5500	0.000	1	132.5500	0.000	1	126.4826	13.738	11	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:4:4:4:	N[5a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(SiC3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H)	Si(C[5a]C[5a]N[5a])(CCHH)3	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(SiC3){1|Cr<9>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H){1|C<4>,1|H<1>,2|C<3>}	Si(C[5a]C[5a]N[5a])(CCHH)3	125.4240	0.000	1	125.4240	0.000	1	125.4240	0.000	1	126.4826	13.738	11	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:2:	3:4:4:4:	C[5a]-3:C[5a]-3:Si-4:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SiC3)	C[5a](C[5a]C[5a]Si)(C[5a]N[5a]H)(CC)	Si(C[5a]C[5a]2)(CH3)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SiC3){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]Si)(C[5a]N[5a]H)(CC){1|C<3>,1|S<4>}	Si(C[5a]C[5a]2)(CH3)3	127.2920	0.000	1	127.2920	0.000	1	127.2920	0.000	1	125.3780	1.686	4	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:2:	3:4:4:4:	C[5a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(SiC3)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Si)(CC)	Si(C[5a]C[5a]2)(CC3)(CH3)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(SiC3){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Si)(CC){1|N<3>,3|C<3>}	Si(C[5a]C[5a]2)(CC3)(CH3)2	125.0190	0.000	1	125.0190	0.000	1	125.0190	0.000	1	125.3780	1.686	4	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:2:	3:4:4:4:	N[5a]-3:C[5a]-3:Si-4:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:C-4:C-4:C-4:	C[5a](N[5a]N[5a]Si)(C[5a]C[5a]N)(SiC3)	C[5a](C[5a]N[5a]Si)(C[5a]N[5a]N)(NN)	Si(C[5a]C[5a]N[5a])(CH3)3	C[5a](N[5a]N[5a]Si)(C[5a]C[5a]N)(SiC3){1|N<3>}	C[5a](C[5a]N[5a]Si)(C[5a]N[5a]N)(NN){1|Si<4>}	Si(C[5a]C[5a]N[5a])(CH3)3	124.6005	0.235	2	124.6005	0.055	2	124.6005	0.055	2	125.3780	1.686	4	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:3:	3:3:4:4:	C[5a]-3:C[5a]-3:Si-4:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(SiC[5a]CC)	C[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)(C[5a]S[5a]H)	Si(C[5a]C[5a]2)2(CH3)2	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(SiC[5a]CC){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)(C[5a]S[5a]H){1|Si<4>,1|C<3>,1|S<2>,2|H<1>}	Si(C[5a]C[5a]2)2(CH3)2	126.4748	0.420	4	126.4748	0.176	4	126.4748	0.176	4	126.4748	0.176	4	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5a]-3:C[5a]-3:Si-4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(SiC3)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Si)(NHH)	Si(C[5a]C[5a]2)(CC3)(CH3)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(SiC3){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Si)(NHH){1|C<2>,3|C<3>}	Si(C[5a]C[5a]2)(CC3)(CH3)2	130.6100	0.000	1	130.6100	0.000	1	132.8760	4.018	3	131.4320	11.019	4	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5a]-3:C[5a]-3:Si-4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(SiC3)	C[5a](C[5a]C[5a]Si)(C[5a]N[5a]N)(NCH)	Si(C[5a]C[5a]2)(CH3)3	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(SiC3){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]Si)(C[5a]N[5a]N)(NCH){1|C<3>,1|H<1>}	Si(C[5a]C[5a]2)(CH3)3	134.0090	0.578	2	134.0090	0.335	2	132.8760	4.018	3	131.4320	11.019	4	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5a]-3:C[5a]-3:Si-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SiC3)	C[5a](C[5a]C[5a]Si)(N[5a]C[5a]S)(COO)	Si(C[5a]C[5a]2)(CH3)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SiC3){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]Si)(N[5a]C[5a]S)(COO){1|C<2>,1|H<1>}	Si(C[5a]C[5a]2)(CH3)3	127.1000	0.000	1	127.1000	0.000	1	127.1000	0.000	1	131.4320	11.019	4	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:3:4:	3:3:4:	3:4:4:4:	C[5a]-3:N[5a]-3:Si-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SiC3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(CCHH)	Si(C[5a]C[5a]N[5a])(CH3)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SiC3){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(CCHH){1|O<2>,3|C<3>}	Si(C[5a]C[5a]N[5a])(CH3)3	130.4730	0.000	1	130.4730	0.000	1	130.4730	0.000	1	130.4730	0.000	1	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:4:3:	3:3:1:	3:3:3:1:	C[5a,6a]-3:Si-4:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[5a]C[6a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H)	Si(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[5a]C[6a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H){2|C<3>}	Si(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(H)	125.7150	1.792	4	125.7150	3.210	4	125.7150	3.210	4	125.7150	3.210	4	128.7084	9.483	267	129.0771	10.726	321
727	727	880	0:SP2_SP2_SP3	C[5a]	C[5a]	Si	3:4:3:	3:3:1:	3:3:3:3:	C[5a,6a]-3:Si-4:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[5a]C[6a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H)	Si(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[5a]C[6a]2)(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H){2|C<3>}	Si(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)2	128.1660	0.014	2	128.1660	0.000	2	128.1660	0.000	2	128.1660	0.000	2	128.7084	9.483	267	129.0771	10.726	321
727	727	885	0:SP2_SP-NON_SP2	C[5,5a]	C[5a]	Ga[5,5]	4:3:3:	3:3:1:	3:3:3:4:	Ga[5,5]-4:C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[5,6a]-3:N[5]-4:	C[5,5a](Ga[5,5]C[5,5a]C[5,6a]N[5])(C[5,5a]C[5,5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]Ga[5,5])(C[5a]S[5a]H)(H)	Ga[5,5](C[5,5a]C[5,5a]C[5a])2(C[5,6a]C[5,6a]C[6a])(N[5]C[5]CC)	C[5,5a](Ga[5,5]C[5,5a]C[5,6a]N[5])(C[5,5a]C[5,5a]S[5a])(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>,3|C<4>}	C[5a](C[5,5a]C[5,5a]Ga[5,5])(C[5a]S[5a]H)(H){1|N<4>,3|C<3>}	Ga[5,5](C[5,5a]C[5,5a]C[5a])2(C[5,6a]C[5,6a]C[6a])(N[5]C[5]CC){1|C<4>,2|S<2>,4|C<3>,4|H<1>}	144.0380	0.464	2	144.0380	0.215	2	144.2908	0.584	4	144.2908	0.584	4	144.2908	0.584	4	144.2908	0.584	4
727	727	885	0:SP2_SP-NON_SP2	C[5,5a]	C[5a]	Ga[5,5]	4:3:3:	3:3:1:	3:3:3:4:	Ga[5,5]-4:C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[5,6a]-3:N[5]-4:	C[5,5a](Ga[5,5]C[5,5a]C[5,6a]N[5])(C[5,5a]C[5,5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]Ga[5,5])(C[5a]S[5a]Si)(H)	Ga[5,5](C[5,5a]C[5,5a]C[5a])2(C[5,6a]C[5,6a]C[6a])(N[5]C[5]CC)	C[5,5a](Ga[5,5]C[5,5a]C[5,6a]N[5])(C[5,5a]C[5,5a]S[5a])(C[5a]C[5a]H){1|Si<4>,1|S<2>,3|C<3>,3|C<4>}	C[5a](C[5,5a]C[5,5a]Ga[5,5])(C[5a]S[5a]Si)(H){1|N<4>,3|C<3>}	Ga[5,5](C[5,5a]C[5,5a]C[5a])2(C[5,6a]C[5,6a]C[6a])(N[5]C[5]CC){1|C<4>,2|S<2>,4|C<3>,4|H<1>}	144.5435	1.132	2	144.5435	1.282	2	144.2908	0.584	4	144.2908	0.584	4	144.2908	0.584	4	144.2908	0.584	4
727	727	885	5:SP2_SP-NON_SP2	C[5,5a]	C[5,5a]	Ga[5,5]	4:3:3:	3:3:2:	3:3:3:4:	Ga[5,5]-4:C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[5,6a]-3:N[5]-4:	C[5,5a](Ga[5,5]C[5,5a]C[5,6a]N[5])(C[5,5a]C[5,5a]S[5a])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]Ga[5,5]C[5a])(S[5a]C[5a])	Ga[5,5](C[5,5a]C[5,5a]C[5a])2(C[5,6a]C[5,6a]C[6a])(N[5]C[5]CC)	C[5,5a](Ga[5,5]C[5,5a]C[5,6a]N[5])(C[5,5a]C[5,5a]S[5a])(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>,3|C<4>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]Ga[5,5]C[5a])(S[5a]C[5a]){1|N<4>,2|H<1>,3|C<3>}	Ga[5,5](C[5,5a]C[5,5a]C[5a])2(C[5,6a]C[5,6a]C[6a])(N[5]C[5]CC){1|C<4>,2|S<2>,4|C<3>,4|H<1>}	105.2895	0.620	2	105.4550	1.070	4	105.4550	1.070	4	105.4550	1.070	4	105.4550	1.070	4	107.6567	3.669	16
727	727	885	5:SP2_SP-NON_SP2	C[5,5a]	C[5,5a]	Ga[5,5]	4:3:3:	3:3:2:	3:3:3:4:	Ga[5,5]-4:C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[5,6a]-3:N[5]-4:	C[5,5a](Ga[5,5]C[5,5a]C[5,6a]N[5])(C[5,5a]C[5,5a]S[5a])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]Ga[5,5]C[5a])(S[5a]C[5a])	Ga[5,5](C[5,5a]C[5,5a]C[5a])2(C[5,6a]C[5,6a]C[6a])(N[5]C[5]CC)	C[5,5a](Ga[5,5]C[5,5a]C[5,6a]N[5])(C[5,5a]C[5,5a]S[5a])(C[5a]C[5a]H){1|Si<4>,1|S<2>,3|C<3>,3|C<4>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]Ga[5,5]C[5a])(S[5a]C[5a]){1|Si<4>,1|H<1>,1|N<4>,3|C<3>}	Ga[5,5](C[5,5a]C[5,5a]C[5a])2(C[5,6a]C[5,6a]C[6a])(N[5]C[5]CC){1|C<4>,2|S<2>,4|C<3>,4|H<1>}	105.6205	1.648	2	105.4550	1.070	4	105.4550	1.070	4	105.4550	1.070	4	105.4550	1.070	4	107.6567	3.669	16
727	727	885	5:SP2_SP-NON_SP2	C[5,6a]	C[5,6a,6a]	Ga[5]	3:4:3:	3:3:3:	3:4:1:1:	C[5,6a,6a]-3:Ga[5]-4:C[6a]-3:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:P[5]-4:Cl-1:Cl-1:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(Ga[5]P[5]Cl2)(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]Ga[5])(C[5,6a]C[6a]P[5])	Ga[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C[6a]2)(Cl)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(Ga[5]P[5]Cl2)(C[6a]C[6a]H){1|H<1>,5|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]Ga[5])(C[5,6a]C[6a]P[5]){2|Cl<1>,2|C<4>,2|H<1>,4|C<3>}	Ga[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C[6a]2)(Cl)2{1|H<1>,7|C<3>}	112.7770	0.000	1	112.7770	0.000	1	112.7770	0.000	1	110.3805	11.486	2	110.3805	11.486	2	107.6567	3.669	16
727	727	885	5:SP2_SP-NON_SP2	C[5,6a]	C[5,6a,6a]	Ga[5]	3:4:3:	3:3:3:	3:4:1:1:	C[5,6a,6a]-3:Ga[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:N[5]-4:Cl-1:Cl-1:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(Ga[5]N[5]Cl2)(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a]C[6a]Ga[5])(C[5,6a]C[6a]N[5])(C[6a,6a]C[6a]2)	Ga[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]CC)(Cl)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(Ga[5]N[5]Cl2)(C[6a]C[6a]H){1|H<1>,2|C<4>,3|C<3>}	C[5,6a,6a](C[5,6a]C[6a]Ga[5])(C[5,6a]C[6a]N[5])(C[6a,6a]C[6a]2){2|Cl<1>,2|C<3>,2|C<4>,4|H<1>}	Ga[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]CC)(Cl)2{1|H<1>,3|C<3>}	107.9840	0.000	1	107.9840	0.000	1	107.9840	0.000	1	110.3805	11.486	2	110.3805	11.486	2	107.6567	3.669	16
727	727	885	5:SP2_SP-NON_SP2	C[5,6a]	C[5,6a]	Ga[5,5]	4:3:3:	3:3:3:	3:3:3:4:	Ga[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[5,6a]-3:N[5]-4:	C[5,6a](Ga[5,5]C[5,6a]2N[5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]Ga[5,5]C[6a])(C[6a]C[6a]H)	Ga[5,5](C[5,6a]C[5,6a]C[6a])3(N[5]C[5]CC)	C[5,6a](Ga[5,5]C[5,6a]2N[5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H){2|H<1>,3|C<4>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]Ga[5,5]C[6a])(C[6a]C[6a]H){1|N<4>,3|H<1>,4|C<3>}	Ga[5,5](C[5,6a]C[5,6a]C[6a])3(N[5]C[5]CC){1|C<4>,4|H<1>,6|C<3>}	107.6722	0.267	4	107.6722	0.071	4	107.6722	0.071	4	107.6722	0.071	4	108.0934	0.510	8	107.6567	3.669	16
727	727	885	5:SP2_SP-NON_SP2	C[5,6a]	C[5,6a]	Ga[5,5]	4:3:3:	3:3:4:	3:3:3:4:	Ga[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,5a]-3:C[5,5a]-3:C[5,6a]-3:N[5]-4:	C[5,6a](Ga[5,5]C[5,5a]2N[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]C)	C[5,6a](C[5,6a]Ga[5,5]C[6a])(C[6a]C[6a]H)(C[5]N[5]HH)	Ga[5,5](C[5,5a]C[5,5a]C[5a])2(C[5,6a]C[5,6a]C[6a])(N[5]C[5]CC)	C[5,6a](Ga[5,5]C[5,5a]2N[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]C){2|C<4>,4|H<1>,5|C<3>}	C[5,6a](C[5,6a]Ga[5,5]C[6a])(C[6a]C[6a]H)(C[5]N[5]HH){3|C<3>,4|C<4>}	Ga[5,5](C[5,5a]C[5,5a]C[5a])2(C[5,6a]C[5,6a]C[6a])(N[5]C[5]CC){1|C<4>,2|S<2>,4|C<3>,4|H<1>}	107.8545	0.436	2	107.8545	0.190	2	107.8545	0.190	2	108.5145	0.647	4	108.0934	0.510	8	107.6567	3.669	16
727	727	885	5:SP2_SP-NON_SP2	C[5,6a]	C[5,6a]	Ga[5,5]	4:3:3:	3:3:4:	3:3:3:4:	Ga[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5,6a]-3:C[5,6a]-3:N[5]-4:	C[5,6a](Ga[5,5]C[5,6a]2N[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]C)	C[5,6a](C[5,6a]Ga[5,5]C[6a])(C[6a]C[6a]H)(C[5]N[5]HH)	Ga[5,5](C[5,6a]C[5,6a]C[6a])3(N[5]C[5]CC)	C[5,6a](Ga[5,5]C[5,6a]2N[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]C){2|C<4>,4|H<1>,5|C<3>}	C[5,6a](C[5,6a]Ga[5,5]C[6a])(C[6a]C[6a]H)(C[5]N[5]HH){3|C<3>,4|C<4>}	Ga[5,5](C[5,6a]C[5,6a]C[6a])3(N[5]C[5]CC){1|C<4>,4|H<1>,6|C<3>}	109.1745	0.084	2	109.1745	0.007	2	109.1745	0.007	2	108.5145	0.647	4	108.0934	0.510	8	107.6567	3.669	16
727	727	885	5:SP2_SP-NON_SP2	C[5,6a]	C[5,6a]	Ga[5]	3:4:3:	3:3:4:	3:3:3:4:	C[5,6a]-3:Ga[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[6a]-3:C[6a]-3:N[5]-4:	C[5,6a](C[5,6a]C[6a]C[5])(Ga[5]C[6a]2N[5])(C[6a]C[6a]C)	C[5,6a](C[5,6a]C[6a]Ga[5])(C[6a]C[6a]H)(C[5]N[5]HH)	Ga[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(N[5]C[5]CC)	C[5,6a](C[5,6a]C[6a]C[5])(Ga[5]C[6a]2N[5])(C[6a]C[6a]C){2|C<4>,4|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]Ga[5])(C[6a]C[6a]H)(C[5]N[5]HH){3|C<3>,4|C<4>}	Ga[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(N[5]C[5]CC){1|C<4>,6|C<3>,6|H<1>}	108.2990	0.000	1	108.2990	0.000	1	108.2990	0.000	1	108.2990	0.000	1	107.5895	1.007	2	107.6567	3.669	16
727	727	885	5:SP2_SP-NON_SP2	C[5,6a]	C[5,6a]	Ga[5]	3:4:3:	3:3:4:	3:4:1:1:	C[5,6a]-3:Ga[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:N[5]-4:Cl-1:Cl-1:	C[5,6a](C[5,6a]C[6a]C[5])(Ga[5]N[5]Cl2)(C[6a]C[6a]C)	C[5,6a](C[5,6a]C[6a]Ga[5])(C[6a]C[6a]H)(C[5]N[5]HH)	Ga[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]CC)(Cl)2	C[5,6a](C[5,6a]C[6a]C[5])(Ga[5]N[5]Cl2)(C[6a]C[6a]C){1|C<3>,2|C<4>,4|H<1>}	C[5,6a](C[5,6a]C[6a]Ga[5])(C[6a]C[6a]H)(C[5]N[5]HH){2|Cl<1>,1|C<3>,4|C<4>}	Ga[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]CC)(Cl)2{1|C<4>,2|C<3>,2|H<1>}	106.8800	0.000	1	106.8800	0.000	1	106.8800	0.000	1	106.8800	0.000	1	107.5895	1.007	2	107.6567	3.669	16
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|H<1>,3|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.3440	0.000	1	125.3440	0.000	1	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|C<4>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.0480	0.000	1	125.7719	4.257	14	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.4643	2.230	3	125.7719	4.257	14	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|F<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.2070	0.000	1	125.7719	4.257	14	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	127.6080	5.210	2	125.7719	4.257	14	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|I<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	124.7830	0.000	1	125.7719	4.257	14	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Cl<1>,1|C<4>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.1850	0.000	1	125.7719	4.257	14	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	124.8875	0.671	2	125.7719	4.257	14	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|F<1>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.4040	0.000	1	125.7719	4.257	14	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|H<1>,1|I<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	126.8980	2.090	2	125.7719	4.257	14	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,4|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	131.4220	0.000	1	131.4220	0.000	1	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]C)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]C){1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	134.1962	0.799	5	134.1225	0.520	25	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]C)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]C){1|C<3>,1|C<4>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	133.9394	0.443	7	134.1225	0.520	25	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]C)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]C){1|C<3>,1|H<1>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	134.1091	0.890	11	134.1225	0.520	25	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]C)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]C){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	134.6525	0.077	2	134.1225	0.520	25	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	129.5298	1.309	5	129.3312	1.278	44	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|C<3>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	128.2650	1.392	2	129.3312	1.278	44	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|F<1>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	129.2930	1.306	3	129.3312	1.278	44	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|I<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	131.1560	0.314	3	129.3312	1.278	44	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	130.0985	0.083	2	129.3312	1.278	44	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|H<1>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	129.0825	0.963	15	129.3312	1.278	44	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|I<1>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	129.7017	0.940	3	129.3312	1.278	44	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,3|C<4>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	129.1160	1.214	8	129.3312	1.278	44	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	129.2210	0.000	1	129.3312	1.278	44	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	129.4760	0.000	1	129.3312	1.278	44	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	127.8820	0.000	1	129.3312	1.278	44	130.1319	9.998	85	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]S){1|H<1>,1|O<2>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	124.5630	0.488	2	124.5630	0.238	2	124.5630	0.238	2	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC[6a]O)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC[6a]O){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	131.2205	1.197	4	131.2205	1.433	4	132.1154	1.972	7	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]O){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S){1|C<4>,2|H<1>,3|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	133.3087	0.172	3	133.3087	0.030	3	132.1154	1.972	7	130.1611	10.123	94	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|H<1>,1|I<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)	125.8160	0.000	1	125.8160	0.000	1	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|C<4>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	124.4770	0.773	3	125.1147	1.105	18	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	124.1545	0.757	2	125.1147	1.105	18	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	126.2755	0.945	2	125.1147	1.105	18	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|I<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	125.5710	1.220	2	125.1147	1.105	18	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Cl<1>,1|C<4>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	124.1215	0.890	2	125.1147	1.105	18	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	124.8060	0.389	2	125.1147	1.105	18	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|F<1>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	125.4055	0.196	2	125.1147	1.105	18	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|H<1>,1|I<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	125.4155	0.937	2	125.1147	1.105	18	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|H<1>,3|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	127.1350	0.000	1	125.1147	1.105	18	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|C<4>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	124.9955	0.357	2	126.1689	1.023	41	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	125.8746	0.451	5	126.1689	1.023	41	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	126.2632	0.407	6	126.1689	1.023	41	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|I<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	127.0328	2.320	5	126.1689	1.023	41	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Cl<1>,1|C<4>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	125.3463	0.250	3	126.1689	1.023	41	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	125.9284	0.540	5	126.1689	1.023	41	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|F<1>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	126.2987	0.750	8	126.1689	1.023	41	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|H<1>,1|I<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	126.2897	0.372	3	126.1689	1.023	41	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|H<1>,3|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	125.1870	0.000	1	126.1689	1.023	41	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|C<3>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	127.0005	0.206	2	126.1689	1.023	41	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	126.6890	0.000	1	126.1689	1.023	41	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	127.4290	0.000	1	128.4413	2.095	3	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	128.9475	1.628	2	128.4413	2.095	3	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO)	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	129.1360	0.000	1	129.1360	0.000	1	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|H<1>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	128.2710	0.000	1	128.2710	0.000	1	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	128.3979	0.532	7	128.8240	1.083	33	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|C<3>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	127.7710	0.000	1	128.8240	1.083	33	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|F<1>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	130.2187	1.174	3	128.8240	1.083	33	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|I<1>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	128.6416	0.819	5	128.8240	1.083	33	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|H<1>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	129.6998	1.137	6	128.8240	1.083	33	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|I<1>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	128.6553	1.165	3	128.8240	1.083	33	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	127.8747	0.551	3	128.8240	1.083	33	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	128.5964	0.651	5	128.8240	1.083	33	126.9870	3.242	98	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[5]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[5]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|C<3>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)	127.0070	0.000	1	127.3260	0.204	2	127.3260	0.204	2	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[5]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[5]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)	127.6450	0.000	1	127.3260	0.204	2	127.3260	0.204	2	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]C)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]C){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	126.5600	0.000	1	126.5600	0.000	1	128.0318	1.937	9	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	128.3805	1.860	2	128.2158	1.866	8	128.0318	1.937	9	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|C<3>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	126.3110	0.000	1	128.2158	1.866	8	128.0318	1.937	9	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|I<1>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	129.1460	1.708	2	128.2158	1.866	8	128.0318	1.937	9	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	128.1060	1.113	2	128.2158	1.866	8	128.0318	1.937	9	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	128.1500	0.000	1	128.2158	1.866	8	128.0318	1.937	9	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]S){1|H<1>,1|O<2>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	124.1905	0.240	2	124.1905	0.057	2	125.5764	2.227	5	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]S){1|H<1>,1|O<2>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	125.8670	0.202	2	125.8670	0.041	2	125.5764	2.227	5	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]S){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	127.7670	0.000	1	127.7670	0.000	1	125.5764	2.227	5	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SCO){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	131.5680	0.000	1	131.5680	0.000	1	131.9092	1.931	5	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SCO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SCO){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	131.2200	0.435	3	131.2200	0.190	3	131.9092	1.931	5	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SCO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SCO){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S){1|C<4>,2|H<1>,3|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	134.3180	0.000	1	134.3180	0.000	1	131.9092	1.931	5	127.2193	4.080	119	128.5175	8.856	213	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:S-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(SC[5a]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(C[6a]C[6a]2)	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>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(C[6a]C[6a]2){2|H<1>,3|C<3>}	S(C[5a]C[5a]S[5a])2(O)	129.1520	0.553	2	129.1520	0.306	2	129.1520	0.306	2	129.1520	0.306	2	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-2:S-3:	N[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(SCO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SNOO)	S(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(SCO){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SNOO){1|H<1>,2|C<3>}	S(C[5a]C[5a]N[5a])(CCHH)(O)	128.7820	0.000	1	128.7820	0.000	1	128.7820	0.000	1	128.7820	0.000	1	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:2:	3:4:1:	C[5a]-3:C[5a]-3:S-3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(SCO)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CN)	S(C[5a]C[5a]2)(CF3)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(SCO){1|C<3>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CN){1|C<3>,1|I<1>}	S(C[5a]C[5a]2)(CF3)(O)	129.9540	0.000	1	129.9540	0.000	1	129.9540	0.000	1	129.9540	0.000	1	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC[6a]O)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC[6a]O){5|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	121.0422	1.470	4	121.0422	2.161	4	125.6269	8.588	21	125.6269	8.588	21	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	126.7056	1.959	17	126.7056	3.839	17	125.6269	8.588	21	125.6269	8.588	21	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SCO)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SCO){5|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	121.5400	0.000	1	121.5400	0.000	1	126.2977	2.729	68	126.2977	2.729	68	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SCO)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SCO){5|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	121.5343	0.473	3	121.5343	0.224	3	126.2977	2.729	68	126.2977	2.729	68	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)	126.2230	0.000	1	126.2230	0.000	1	126.2977	2.729	68	126.2977	2.729	68	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	127.4447	1.093	20	127.4447	1.195	20	126.2977	2.729	68	126.2977	2.729	68	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|F<1>,1|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	126.0838	1.818	5	126.2089	1.007	43	126.2977	2.729	68	126.2977	2.729	68	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	126.2254	0.885	38	126.2089	1.007	43	126.2977	2.729	68	126.2977	2.729	68	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]O){3|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	119.0910	0.209	3	119.0910	0.043	3	121.2478	5.985	72	121.2478	5.985	72	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	118.3279	0.493	25	121.3416	6.034	69	121.2478	5.985	72	121.2478	5.985	72	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	123.0539	1.061	44	121.3416	6.034	69	121.2478	5.985	72	121.2478	5.985	72	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SCO)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SCO){3|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	119.2410	0.000	1	119.2410	0.000	1	123.4465	1.320	37	123.7257	1.648	48	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	124.2350	0.000	1	124.2350	0.000	1	123.4465	1.320	37	123.7257	1.648	48	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	123.4171	0.865	24	123.4171	0.749	24	123.4465	1.320	37	123.7257	1.648	48	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	123.8212	1.020	11	123.8212	1.041	11	123.4465	1.320	37	123.7257	1.648	48	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[5]-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[5]O)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[5]O){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)	125.3435	0.465	2	125.3435	0.216	2	125.3435	0.216	2	123.7257	1.648	48	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6]-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	126.2410	0.000	1	124.5140	2.002	9	124.5140	2.002	9	123.7257	1.648	48	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:2:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6]-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	124.2981	1.345	8	124.5140	2.002	9	124.5140	2.002	9	123.7257	1.648	48	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]O)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	121.4940	0.000	1	121.4940	0.000	1	121.4940	0.000	1	124.6228	13.035	5	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:S-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(SC[6a]O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(SC[6a]O){1|C<3>,1|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(H){1|C<3>,1|C<4>,2|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.3870	1.322	2	128.3870	1.748	2	128.3870	1.748	2	124.6228	13.035	5	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:S-3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(SC[6a]O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]S)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(SC[6a]O){1|C<3>,1|C<4>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]S)(H){2|C<3>,3|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	122.4230	1.608	2	122.4230	2.586	2	122.4230	2.586	2	124.6228	13.035	5	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:S-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]2)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)2	132.1990	0.000	1	132.1990	0.000	1	130.4150	6.365	2	126.6580	45.528	3	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:S-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]Rh)(C[5a]C[5a]H)(SC[6a]2)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)2	C[5a](C[5a]N[5a]Rh)(C[5a]C[5a]H)(SC[6a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H){1|Rh<4>,1|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)2	128.6310	0.000	1	128.6310	0.000	1	130.4150	6.365	2	126.6580	45.528	3	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:S-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]S)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]2){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]S)(H){2|C<3>,2|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)2	119.1440	0.000	1	119.1440	0.000	1	119.1440	0.000	1	126.6580	45.528	3	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:S-3:	N[5a]-3:C[5a]-3:I-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(SCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(I)	S(C[5a]C[5a]2)(CF3)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(SCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(I){1|C<2>,2|C<3>}	S(C[5a]C[5a]2)(CF3)(O)	125.5580	0.000	1	125.5580	0.000	1	125.5580	0.000	1	125.5580	0.000	1	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:3:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SCO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(CCHH)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	124.4140	0.000	1	124.4140	0.000	1	123.4623	2.130	3	124.2313	3.785	4	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:3:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SCO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CCHH)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	122.9865	1.703	2	122.9865	2.902	2	123.4623	2.130	3	124.2313	3.785	4	124.0606	9.386	226	126.2231	14.081	439
727	727	887	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]CH)	S(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]CH){2|C<3>,2|H<1>}	S(C[5a]C[5a]N[5a])(CH3)(O)	126.5380	0.000	1	126.5380	0.000	1	126.5380	0.000	1	124.2313	3.785	4	124.0606	9.386	226	126.2231	14.081	439
727	727	888	5:SP2_SP2_SP2	C[5,5,6a]	C[5,6a]	Se[5,5]	3:3:3:	3:3:4:	3:2:2:	C[5,6a]-3:C[5,6a]-3:Se[5,5]-3:	C[5,5,6a]-3:C[6a]-3:C[5]-4:	C[5,5,6a]-3:O[5]-2:O[5]-2:	C[5,5,6a](C[5,6a]C[6a]C[5])2(Se[5,5]O[5]2)	C[5,6a](C[5,5,6a]C[5,6a]Se[5,5])(C[6a]C[6a]H)(C[5]O[5]CC)	Se[5,5](C[5,5,6a]C[5,6a]2)(O[5]C[5])2	C[5,5,6a](C[5,6a]C[6a]C[5])2(Se[5,5]O[5]2){1|C<3>,2|H<1>,4|C<4>}	C[5,6a](C[5,5,6a]C[5,6a]Se[5,5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	Se[5,5](C[5,5,6a]C[5,6a]2)(O[5]C[5])2{2|C<3>,4|C<4>}	118.5895	0.159	2	118.5895	0.025	2	118.5895	0.025	2	118.5895	0.025	2	118.5895	0.025	2	116.0380	7.918	5
727	727	888	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	Se[5]	3:3:3:	3:3:3:	3:3:1:	C[5,6a]-3:C[6a]-3:Se[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C[5])(Se[5]N[5]O)	C[5,6a](C[5,6a]C[6a]Se[5])(C[6a]C[6a]H)(C[5]N[5]O)	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C[5])(Se[5]N[5]O){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]Se[5])(C[6a]C[6a]H)(C[5]N[5]O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	112.6290	0.000	1	112.6290	0.000	1	112.6290	0.000	1	112.6290	0.000	1	114.3370	4.974	3	116.0380	7.918	5
727	727	888	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	Se[5]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:Se[5]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:C[6a]-3:	C[5,6a](C[5,6a]C[6a]C[5])(Se[5]C[6a]N[5])(C[6a]C[6a]C)	C[5,6a](C[5,6a]C[6a]Se[5])(C[6a]C[6a]H)(C[5]N[5]O)	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)	C[5,6a](C[5,6a]C[6a]C[5])(Se[5]C[6a]N[5])(C[6a]C[6a]C){1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]Se[5])(C[6a]C[6a]H)(C[5]N[5]O){1|C<4>,4|C<3>}	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2){1|O<1>,2|H<1>,7|C<3>}	116.8600	0.000	1	116.8600	0.000	1	115.1910	5.571	2	115.1910	5.571	2	114.3370	4.974	3	116.0380	7.918	5
727	727	888	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	Se[5]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:Se[5]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:C[6a]-3:	C[5,6a](C[5,6a]C[6a]C[5])(Se[5]C[6a]N[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]Se[5])(C[6a]C[6a]H)(C[5]N[5]O)	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)	C[5,6a](C[5,6a]C[6a]C[5])(Se[5]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]Se[5])(C[6a]C[6a]H)(C[5]N[5]O){2|H<1>,3|C<3>}	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2){1|O<1>,2|H<1>,7|C<3>}	113.5220	0.000	1	113.5220	0.000	1	115.1910	5.571	2	115.1910	5.571	2	114.3370	4.974	3	116.0380	7.918	5
727	727	890	0:SP2_SP2_SP3	C[5a]	C[5a]	As	3:2:4:	3:3:1:	3:3:3:1:	C[5a]-3:S[5a]-2:As-4:	C[5a]-3:C[5a]-3:H-1:	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)	C[5a](C[5a]S[5a]As)(C[5a]C[5a]H)(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>}	C[5a](C[5a]S[5a]As)(C[5a]C[5a]H)(H){1|H<1>}	As(C[5a]C[5a]S[5a])3(O)	130.5580	0.264	2	130.5580	0.070	2	130.5580	0.070	2	130.5580	0.070	2	130.5580	0.070	2	130.5580	0.070	2
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5,5a]-3:S[5]-2:	C[5,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]S[5])(S[5]C[5])	C[5a,6a](C[5,5a]C[5,5a]S[5])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	S[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]S[5]S)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]S[5])(S[5]C[5]){1|H<1>,1|S<1>,2|C<3>}	C[5a,6a](C[5,5a]C[5,5a]S[5])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	S[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]S[5]S){1|S<2>,2|C<3>}	130.1240	0.000	1	130.1240	0.000	1	130.1240	0.000	1	130.1240	0.000	1	129.4720	0.850	2	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5,5a]-3:S[5]-2:	C[5,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5,5a]-3:C[5]-4:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]S[5])(S[5]C[5])	C[5a,6a](C[5,5a]C[5,5a]S[5])(C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)	S[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]S[5]HH)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]S[5])(S[5]C[5]){2|C<3>,3|H<1>}	C[5a,6a](C[5,5a]C[5,5a]S[5])(C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H){1|C<3>,1|C<4>,1|H<1>,2|S<2>}	S[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]S[5]HH){1|S<2>,2|C<3>}	128.8200	0.000	1	128.8200	0.000	1	128.8200	0.000	1	128.8200	0.000	1	129.4720	0.850	2	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:2:1:	3:2:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:N[5]-2:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]N[5])	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H)	S[5](C[5,5a]C[5,5a]C[5a])(N[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]N[5]){1|H<1>}	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H){1|H<1>,1|N<2>,1|S<2>}	S[5](C[5,5a]C[5,5a]C[5a])(N[5]S[5]){1|C<3>,1|H<1>,1|S<2>}	134.7715	0.200	2	134.7715	0.040	2	134.7715	0.040	2	134.7715	0.040	2	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:2:1:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5]){1|C<3>,1|H<1>}	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|S<2>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|H<1>,3|S<2>}	130.6361	0.294	15	130.6361	0.086	15	130.7797	0.241	17	130.7797	0.241	17	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:2:1:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5]){1|H<1>,1|S<1>}	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|S<2>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|C<3>,1|H<1>,1|S<2>}	131.8565	0.135	2	131.8565	0.018	2	130.7797	0.241	17	130.7797	0.241	17	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:2:1:	3:4:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:S[5a]-2:Br-1:	C[5,5a]-3:C[5]-4:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]Br)(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(Br)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]HH)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]Br)(S[5]C[5]){1|Br<1>,2|H<1>}	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[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]HH){1|Br<1>,1|C<3>,1|S<2>}	131.0215	0.426	2	131.0215	0.182	2	131.0215	0.182	2	131.0215	0.182	2	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:3:1:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(H)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|H<1>,1|N<3>,2|S<2>}	135.1749	0.638	12	135.1912	0.377	13	135.0244	0.396	45	134.9960	0.398	47	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:3:1:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(H)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<4>,2|C<3>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(H){1|S<2>,2|C<3>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|H<1>,1|N<3>,2|S<2>}	135.3860	0.000	1	135.1912	0.377	13	135.0244	0.396	45	134.9960	0.398	47	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:3:1:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6])(H)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<1>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6])(H){1|H<1>,1|S<2>,3|C<3>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|C<3>,1|H<1>,1|N<3>}	136.3425	0.484	2	136.3425	0.235	2	135.0244	0.396	45	134.9960	0.398	47	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:3:1:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6a])(H)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|H<1>,2|C<3>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6a])(H){1|H<1>,1|S<2>,3|C<3>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|H<1>,1|N<3>,2|S<2>}	134.7416	0.351	14	134.7416	0.123	14	135.0244	0.396	45	134.9960	0.398	47	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:3:1:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6a])(H)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<1>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6a])(H){1|H<1>,1|S<2>,3|C<3>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|C<3>,1|H<1>,1|N<3>}	135.8810	0.268	4	135.8810	0.072	4	135.0244	0.396	45	134.9960	0.398	47	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:3:1:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(H)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,2|H<1>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|H<1>,1|N<3>,2|S<2>}	134.7492	0.477	6	134.7492	0.227	6	135.0244	0.396	45	134.9960	0.398	47	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:3:1:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]S)(H)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<4>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|H<1>,1|N<3>,2|S<2>}	134.5590	0.322	2	134.5590	0.104	2	135.0244	0.396	45	134.9960	0.398	47	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:3:1:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]S)(H)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[6a]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<4>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[6a]S[5]){1|H<1>,1|N<3>,3|C<3>}	134.6022	0.181	4	134.6022	0.033	4	135.0244	0.396	45	134.9960	0.398	47	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:3:1:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:N[5a]-3:I-1:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]I)(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(I)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]I)(S[5]C[5]){1|C<3>,1|C<4>,1|I<1>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(I){1|C<3>,1|I<1>,1|S<2>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|I<1>,1|N<3>,2|S<2>}	134.3575	0.230	2	134.3575	0.053	2	134.3575	0.053	2	134.9960	0.398	47	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[6a]-3:O[5a]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]C[6a]O[5a])(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(C[6a]C[6a]2)(O[5a]C[5a])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]C[6a]O[5a])(S[5]C[5]){1|S<1>,3|C<3>}	C[5a](C[5,5a]C[5,5a]S[5])(C[6a]C[6a]2)(O[5a]C[5a]){1|H<1>,1|O<2>,1|S<2>,4|C<3>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|O<2>,2|C<3>}	136.5110	0.137	2	136.5110	0.019	2	136.5110	0.019	2	136.5110	0.019	2	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:3:2:	3:4:	N[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[6a]-3:N[5a]-2:	C[5,5a]-3:C[5]-4:	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[6a]N[5a])(S[5]C[5])	C[5a](C[5,5a]N[5,5a]S[5])(C[6a]C[6a]2)(N[5a]C[5a])	S[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[6a]N[5a])(S[5]C[5]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a](C[5,5a]N[5,5a]S[5])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	S[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH){1|N<2>,1|O<1>,2|C<3>}	138.6420	0.000	1	138.6420	0.000	1	138.6420	0.000	1	138.6420	0.000	1	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:C[6a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C[6a])(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[6a]S[5a])(C[6a]C[6a]2)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C[6a])(S[5]C[5]){1|S<1>,3|C<3>}	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[6a]S[5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,5|C<3>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|S<2>,2|C<3>}	130.5200	0.430	2	130.5200	0.185	2	131.0267	0.863	3	131.6170	1.969	4	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:C[6a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C[6a])(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]H)(C[6a]C[6a]2)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C[6a])(S[5]C[5]){1|H<1>,1|S<1>,2|C<3>}	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]H)(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|S<2>,2|C<3>}	132.0400	0.000	1	132.0400	0.000	1	131.0267	0.863	3	131.6170	1.969	4	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:N[5a]-3:C-3:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]C)(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(CHO)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]C)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(CHO){1|C<3>,1|H<1>,1|S<2>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|N<3>,2|C<3>,2|S<2>}	133.3880	0.000	1	133.3880	0.000	1	133.3880	0.000	1	131.6170	1.969	4	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:3:3:	3:4:	N[5,5a]-3:C[5a]-3:S[5]-2:	C[5a,6a]-3:C[5,5a]-3:C-3:	C[5,5a]-3:C[5,5]-4:	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(S[5]C[5,5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5])(CCO)	S[5](C[5,5a]N[5,5a]C[5a])(C[5,5]C[5,5]C[5]2)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(S[5]C[5,5]){1|O<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5])(CCO){1|C<4>,1|H<1>,3|C<3>}	S[5](C[5,5a]N[5,5a]C[5a])(C[5,5]C[5,5]C[5]2){1|C<4>,1|H<1>,1|N<3>,1|O<1>,6|C<3>}	139.1410	0.000	1	139.1410	0.000	1	139.1410	0.000	1	139.1410	0.000	1	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:3:4:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:C-4:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C)(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)(CCHH)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C)(S[5]C[5]){1|C<4>,1|S<1>}	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)(CCHH){1|C<3>,1|S<2>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|C<3>,1|C<4>,1|S<2>}	129.6630	0.000	1	129.6630	0.000	1	129.7195	0.006	2	133.9661	5.222	10	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:3:4:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:C-4:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C)(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)(CH3)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C)(S[5]C[5]){1|C<4>,1|S<1>}	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)(CH3){1|C<3>,1|S<2>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|C<3>,1|C<4>,1|S<2>}	129.7760	0.000	1	129.7760	0.000	1	129.7195	0.006	2	133.9661	5.222	10	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,5a]	C[5a]	S[5]	3:3:2:	3:3:4:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:N[5a]-3:C-4:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]C)(S[5]C[5])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(CC[5a]CC)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]C)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|C<4>,1|S<2>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|C<4>,1|N<3>,2|S<2>}	135.0277	0.522	8	135.0277	0.273	8	135.0277	0.273	8	133.9661	5.222	10	133.9138	4.704	86	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:Se[5]-2:	C[5,6a](C[5,6a]C[5,6a]S[5])(C[5,6a]C[6a]N[5])(S[5]Se[5])	C[5,6a](C[5,6a]C[5,6a]S[5])(C[5,6a]C[6a]N[5])(S[5]Se[5])	S[5](C[5,6a]C[5,6a]2)(Se[5]N[5])	C[5,6a](C[5,6a]C[5,6a]S[5])(C[5,6a]C[6a]N[5])(S[5]Se[5]){1|Se<2>,1|C<3>,1|H<1>,1|N<2>}	C[5,6a](C[5,6a]C[5,6a]S[5])(C[5,6a]C[6a]N[5])(S[5]Se[5]){1|Se<2>,1|C<3>,1|H<1>,1|N<2>}	S[5](C[5,6a]C[5,6a]2)(Se[5]N[5]){1|S<2>,2|C<3>}	123.4840	1.297	2	123.4840	1.682	2	123.4840	1.682	2	123.4840	1.682	2	125.7152	5.403	5	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5,6a]C[5,6a]S[5])(S[5]C[5])	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5,6a]C[5,6a]S[5])(S[5]C[5])	S[5](C[5,6a]C[5,6a]2)(C[5]C[5]H)	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5,6a]C[5,6a]S[5])(S[5]C[5]){1|C<2>,1|H<1>,1|N<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5,6a]C[5,6a]S[5])(S[5]C[5]){1|C<2>,1|H<1>,1|N<2>,2|C<3>}	S[5](C[5,6a]C[5,6a]2)(C[5]C[5]H){1|S<2>,2|C<3>}	127.9485	0.019	2	127.9485	0.000	2	127.9485	0.000	2	127.9485	0.000	2	125.7152	5.403	5	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	N[5,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[5,6a]-3:	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]C[5])(S[5]C[5,6a])	C[5,6a](C[5,6a]N[5,6a]S[5])(C[5,6a]C[6a]O[5])(C[5]C[5]C)	S[5](C[5,6a]C[5,6a]N[5,6a])(C[5,6a]C[5,6a]C[6a])	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]C[5])(S[5]C[5,6a]){1|C<4>,1|N<2>,1|O<2>,4|C<3>}	C[5,6a](C[5,6a]N[5,6a]S[5])(C[5,6a]C[6a]O[5])(C[5]C[5]C){1|C<2>,2|C<4>,3|C<3>}	S[5](C[5,6a]C[5,6a]N[5,6a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,5|C<3>}	125.7110	0.000	1	125.7110	0.000	1	125.7110	0.000	1	125.7110	0.000	1	125.7152	5.403	5	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,6a]	C[5a,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5a,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]N[5])(S[5]S[5])	C[5a,6a](C[5,6a]C[5,6a]S[5])(C[5a,6a]C[6a]S[5a])(N[5a]S[5a])	S[5](C[5,6a]C[5a,6a]C[5,6a])(S[5]N[5])	C[5,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]N[5])(S[5]S[5]){1|C<3>,1|C<4>,2|S<2>}	C[5a,6a](C[5,6a]C[5,6a]S[5])(C[5a,6a]C[6a]S[5a])(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	S[5](C[5,6a]C[5a,6a]C[5,6a])(S[5]N[5]){1|N<2>,2|C<3>}	124.1360	0.000	1	124.1360	0.000	1	124.1360	0.000	1	124.1360	0.000	1	122.9770	2.687	2	133.1586	10.485	95
727	727	891	0:SP2_SP2_SP2	C[5,6a]	C[5a,6a]	S[5]	3:3:2:	3:3:2:	3:4:	C[5a,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5,6a]-3:B[5]-4:	C[5,6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[6a]S[5])(S[5]B[5])	C[5a,6a](C[5,6a]C[5,6a]S[5])(C[5a,6a]C[6a]S[5a])(S[5a]B[5a])	S[5](C[5,6a]C[5a,6a]C[5,6a])(B[5]S[5]Br2)	C[5,6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[6a]S[5])(S[5]B[5]){2|Br<1>,1|B<3>,1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a,6a](C[5,6a]C[5,6a]S[5])(C[5a,6a]C[6a]S[5a])(S[5a]B[5a]){1|Br<1>,1|B<4>,1|C<3>,1|H<1>,1|S<3>}	S[5](C[5,6a]C[5a,6a]C[5,6a])(B[5]S[5]Br2){1|C<4>,1|S<2>,2|C<3>}	121.8180	0.000	1	121.8180	0.000	1	121.8180	0.000	1	121.8180	0.000	1	122.9770	2.687	2	133.1586	10.485	95
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:2:2:	3:2:	C[5,5a]-3:N[5a]-2:S[5]-2:	C[5,5a]-3:N[5a]-2:S[5]-2:	C[5,5a]-3:N[5]-2:	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]N[5])	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]N[5])	S[5](C[5,5a]C[5,5a]N[5a])(N[5]S[5])	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]N[5])	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]N[5])	S[5](C[5,5a]C[5,5a]N[5a])(N[5]S[5]){1|N<2>,1|S<2>}	113.7322	0.433	20	113.7322	0.188	20	113.7322	0.188	20	113.7322	0.188	20	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:2:2:	3:3:	C[5,5a]-3:N[5a]-2:S[5]-2:	C[5,5a]-3:N[5a]-2:S[5]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]C[5])	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]C[5])	S[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]C[5]){1|C<3>}	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]C[5]){1|C<3>}	S[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]S[5]){1|N<2>,3|S<2>}	117.3705	2.592	2	117.3705	6.716	2	117.3705	6.716	2	118.0434	0.672	113	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:2:2:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	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])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]B[5a])(S[5]C[5])	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>}	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[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){1|B<4>,1|S<2>}	116.2840	0.396	2	116.1983	0.064	4	118.0555	0.615	111	118.0434	0.672	113	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:2:2:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	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])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]B[5a])(S[5]C[5])	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>}	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[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){1|B<4>,1|S<2>}	116.1125	0.078	2	116.1983	0.064	4	118.0555	0.615	111	118.0434	0.672	113	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:2:2:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	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])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]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]){1|C<3>,1|O<1>}	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[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5]){1|C<3>,3|S<2>}	118.2118	0.157	6	118.1472	0.452	75	118.0555	0.615	111	118.0434	0.672	113	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:2:2:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	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])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]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]){1|C<3>,1|O<1>}	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[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5]){2|C<3>,2|S<2>}	118.0998	1.101	4	118.1472	0.452	75	118.0555	0.615	111	118.0434	0.672	113	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:2:2:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	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])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]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>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	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>}	118.6000	0.983	2	118.1472	0.452	75	118.0555	0.615	111	118.0434	0.672	113	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:2:2:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	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])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]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>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5]){1|C<3>,3|S<2>}	118.1296	0.675	63	118.1472	0.452	75	118.0555	0.615	111	118.0434	0.672	113	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:2:2:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	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])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	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>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[6]S[5]){1|C<3>,3|S<2>}	118.2293	0.785	24	118.2293	0.616	24	118.0555	0.615	111	118.0434	0.672	113	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:2:2:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	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])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	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>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[6a]S[5]){1|S<2>,3|C<3>}	117.9958	0.461	4	117.9958	0.213	4	118.0555	0.615	111	118.0434	0.672	113	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:2:2:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	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])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	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>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]C){1|C<3>,1|S<2>}	117.9220	0.000	1	117.9220	0.000	1	118.0555	0.615	111	118.0434	0.672	113	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:2:2:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	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])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	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>}	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[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){1|C<3>,1|S<2>}	117.0845	0.646	2	116.9733	0.245	3	118.0555	0.615	111	118.0434	0.672	113	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:2:2:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	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])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	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>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|S<1>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){1|C<3>,1|S<2>}	116.7510	0.000	1	116.9733	0.245	3	118.0555	0.615	111	118.0434	0.672	113	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:2:2:	3:4:	C[5,5a]-3:S[5]-2:S[5a]-2:	C[5,5a]-3:S[5]-2:S[5a]-2:	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])	C[5,5a](C[5,5a]S[5a]S[5])(S[5]C[5,5])(S[5a]C[5a])	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>}	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[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>}	117.4620	0.382	2	117.4620	0.146	2	117.4620	0.146	2	117.3545	0.068	4	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:2:2:	3:4:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	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])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	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>}	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[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]HH){1|C<3>,1|S<2>}	117.2470	0.115	2	117.2470	0.013	2	117.2470	0.013	2	117.3545	0.068	4	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:2:3:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:S[5a]-2:N[5]-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])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(N[5]C[5]C)	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>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(N[5]C[5]C){1|O<1>,1|S<1>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]S){1|C<3>,1|C<4>,1|S<2>}	110.6663	0.201	3	110.6663	0.040	3	110.6663	0.040	3	110.6663	0.040	3	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:3:2:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:S[5]-2:	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])	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C)(S[5]C[5])	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>}	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C)(S[5]C[5]){1|C<4>,1|S<1>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){2|C<3>}	117.1370	0.417	2	117.1370	0.174	2	117.7054	0.405	5	114.3677	11.678	13	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:3:2:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:S[5]-2:	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])	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C[6a])(S[5]C[5])	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>}	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C[6a])(S[5]C[5]){1|H<1>,1|S<1>,2|C<3>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){2|C<3>}	118.5700	0.000	1	118.0843	0.185	3	117.7054	0.405	5	114.3677	11.678	13	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:3:2:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:S[5]-2:	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])	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C[6a])(S[5]C[5])	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>}	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C[6a])(S[5]C[5]){1|S<1>,3|C<3>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){2|C<3>}	117.8415	0.127	2	118.0843	0.185	3	117.7054	0.405	5	114.3677	11.678	13	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:3:2:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:N[5]-3:S[5a]-2:	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])	C[5,5a](C[5,5a]S[5a]S[5])(N[5]C[6a]C[5])(S[5a]C[5a])	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>}	C[5,5a](C[5,5a]S[5a]S[5])(N[5]C[6a]C[5])(S[5a]C[5a]){1|O<1>,1|S<1>,2|C<3>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]S){1|S<2>,2|C<3>}	110.5817	0.069	3	110.5817	0.005	3	110.5817	0.005	3	114.3677	11.678	13	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:3:2:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5a,5a]-3:C[5,5a]-3:C[5]-2:	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])	C[5,5a](C[5a,5a]C[5a,5a]2)(C[5,5a]S[5a]S[5])(C[5]C[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>}	C[5,5a](C[5a,5a]C[5a,5a]2)(C[5,5a]S[5a]S[5])(C[5]C[5]){1|C<4>,1|S<2>,2|C<3>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C){2|C<3>}	112.0062	0.432	4	112.0062	0.187	4	112.0062	0.187	4	114.3677	11.678	13	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:3:2:	3:3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5a,6a]-3:C[5,5a]-3:S[5]-2:	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])	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]S[5])(S[5]C[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>}	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]S[5])(S[5]C[5]){1|H<1>,1|S<1>,2|C<3>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){2|C<3>}	118.4830	0.000	1	118.4830	0.000	1	118.4830	0.000	1	114.3677	11.678	13	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:3:2:	3:4:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5a,6a]-3:C[5,5a]-3:S[5]-2:	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])	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]S[5])(S[5]C[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>}	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]S[5])(S[5]C[5]){2|C<3>,3|H<1>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]HH){2|C<3>}	119.8450	0.000	1	119.8450	0.000	1	119.8450	0.000	1	119.8450	0.000	1	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:3:3:	3:2:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:C[5]-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])	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C)(C[5]S[5]S)	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>}	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C)(C[5]S[5]S){1|H<1>}	S[5](C[5,5a]C[5,5a]S[5a])(S[5]C[5]){1|S<2>,2|C<3>}	119.7360	0.000	1	119.7360	0.000	1	119.7360	0.000	1	119.7360	0.000	1	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:2:2:	3:4:2:	3:4:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5]-4:S[5a]-2:	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])	C[5,5a](C[5,5a]S[5a]S[5])(C[5]C[5]HH)(S[5a]C[5a])	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>}	C[5,5a](C[5,5a]S[5a]S[5])(C[5]C[5]HH)(S[5a]C[5a]){1|O<1>,2|H<1>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]HH){1|C<3>,1|S<2>,2|H<1>}	115.6290	0.000	1	115.6290	0.000	1	115.6290	0.000	1	115.6290	0.000	1	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:2:2:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C)(S[5]C[5])	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C)(S[5]C[5]){1|C<4>,1|S<1>}	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[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|C<3>,1|C<4>,1|S<2>}	115.9435	0.442	2	115.9435	0.195	2	115.3908	0.435	5	115.4453	0.366	6	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:2:2:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C[6a])(S[5]C[5])	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C[6a])(S[5]C[5]){1|H<1>,1|S<1>,2|C<3>}	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[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|S<2>,2|C<3>}	114.4550	0.000	1	115.0223	0.263	3	115.3908	0.435	5	115.4453	0.366	6	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:2:2:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C[6a])(S[5]C[5])	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C[6a])(S[5]C[5]){1|S<1>,3|C<3>}	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[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|S<2>,2|C<3>}	115.3060	0.206	2	115.0223	0.263	3	115.3908	0.435	5	115.4453	0.366	6	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:2:2:	3:3:	C[5a,6a]-3:C[5,5a]-3:S[5]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]S[5])(S[5]C[5])	C[5,5a](C[5,5a]C[5a,6a]S[5])(S[5a]C[5a,6a])(S[5]C[5])	S[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]S[5]S)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]S[5])(S[5]C[5]){1|H<1>,1|S<1>,2|C<3>}	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[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]S[5]S){1|S<2>,2|C<3>}	115.7180	0.000	1	115.7180	0.000	1	115.7180	0.000	1	115.4453	0.366	6	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:2:2:	3:4:	C[5a,6a]-3:C[5,5a]-3:S[5]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5,5a]-3:C[5]-4:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]S[5])(S[5]C[5])	C[5,5a](C[5,5a]C[5a,6a]S[5])(S[5a]C[5a,6a])(S[5]C[5])	S[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]S[5]HH)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]S[5])(S[5]C[5]){2|C<3>,3|H<1>}	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[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]S[5]HH){1|S<2>,2|C<3>}	116.7320	0.000	1	116.7320	0.000	1	116.7320	0.000	1	116.7320	0.000	1	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:N[5]-2:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]N[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]N[5])	S[5](C[5,5a]C[5,5a]C[5a])(N[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]N[5]){1|H<1>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]N[5]){1|H<1>}	S[5](C[5,5a]C[5,5a]C[5a])(N[5]S[5]){1|C<3>,1|H<1>,1|S<2>}	112.4690	0.365	2	112.4690	0.133	2	112.4690	0.133	2	112.4690	0.133	2	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]C[6a]O[5a])(S[5]C[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]C[6a]O[5a])(S[5]C[5])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]C[6a]O[5a])(S[5]C[5]){1|S<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]C[6a]O[5a])(S[5]C[5]){1|S<1>,3|C<3>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|O<2>,2|C<3>}	115.9260	0.686	2	115.9260	0.470	2	116.7652	0.392	74	116.6934	0.773	75	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]C)(S[5]C[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]C)(S[5]C[5])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]C)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]C)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|C<4>,1|N<3>,2|S<2>}	116.5444	0.309	8	116.5444	0.096	8	116.7652	0.392	74	116.6934	0.773	75	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]C)(S[5]C[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]C)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<4>,2|C<3>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|N<3>,2|C<3>,2|S<2>}	118.4390	0.000	1	118.4390	0.000	1	116.7652	0.392	74	116.6934	0.773	75	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]C)(S[5]C[5])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<4>,2|C<3>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]C)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|H<1>,1|N<3>,2|S<2>}	116.9620	0.000	1	116.9620	0.000	1	116.7652	0.392	74	116.6934	0.773	75	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|H<1>,1|N<3>,2|S<2>}	117.0780	0.724	12	117.1169	0.221	33	116.7652	0.392	74	116.6934	0.773	75	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<4>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<4>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|H<1>,1|N<3>,2|S<2>}	116.9210	0.076	2	117.1169	0.221	33	116.7652	0.392	74	116.6934	0.773	75	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,2|H<1>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|H<1>,1|N<3>,2|S<2>}	117.1130	0.278	6	117.1169	0.221	33	116.7652	0.392	74	116.6934	0.773	75	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|H<1>,2|C<3>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|H<1>,2|C<3>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|H<1>,1|N<3>,2|S<2>}	117.1848	0.251	13	117.1169	0.221	33	116.7652	0.392	74	116.6934	0.773	75	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[6a]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<4>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<4>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[6a]S[5]){1|H<1>,1|N<3>,3|C<3>}	116.7777	0.278	4	116.7777	0.077	4	116.7652	0.392	74	116.6934	0.773	75	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<1>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<1>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|C<3>,1|H<1>,1|N<3>}	115.9865	0.144	6	115.9865	0.021	6	116.7652	0.392	74	116.6934	0.773	75	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]I)(S[5]C[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]I)(S[5]C[5])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]I)(S[5]C[5]){1|C<3>,1|C<4>,1|I<1>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]I)(S[5]C[5]){1|C<3>,1|C<4>,1|I<1>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|I<1>,1|N<3>,2|S<2>}	117.5570	0.455	2	117.5570	0.207	2	116.7652	0.392	74	116.6934	0.773	75	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5]){1|C<3>,1|H<1>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5]){1|C<3>,1|H<1>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|H<1>,3|S<2>}	116.4615	0.362	15	116.4615	0.131	15	116.7652	0.392	74	116.6934	0.773	75	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5]){1|H<1>,1|S<1>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5]){1|H<1>,1|S<1>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|C<3>,1|H<1>,1|S<2>}	115.5445	0.245	2	115.5445	0.060	2	116.7652	0.392	74	116.6934	0.773	75	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,5a]-3:N[5a,6]-3:S[5]-2:	C[5,5a]-3:N[5,6]-3:S[5a]-2:	C[5,5a]-3:C[5,6]-3:	C[5,5a](C[5,5a]N[5,6]S[5a])(N[5a,6]C[5a,6]B[6])(S[5]C[5,6])	C[5,5a](C[5,5a]N[5a,6]S[5])(N[5,6]C[5,6]B[6])(S[5a]C[5a,6])	S[5](C[5,5a]C[5,5a]N[5a,6])(C[5,6]C[6,6a]N[5,6])	C[5,5a](C[5,5a]N[5,6]S[5a])(N[5a,6]C[5a,6]B[6])(S[5]C[5,6]){1|B<4>,1|O<2>,4|C<3>}	C[5,5a](C[5,5a]N[5a,6]S[5])(N[5,6]C[5,6]B[6])(S[5a]C[5a,6]){1|B<4>,1|O<2>,4|C<3>}	S[5](C[5,5a]C[5,5a]N[5a,6])(C[5,6]C[6,6a]N[5,6]){1|S<2>,2|B<4>,3|C<3>}	111.3830	0.000	1	111.3830	0.000	1	111.3830	0.000	1	116.6934	0.773	75	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:3:2:	3:4:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5]-4:	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]Br)(S[5]C[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]Br)(S[5]C[5])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]HH)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]Br)(S[5]C[5]){1|Br<1>,2|H<1>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]Br)(S[5]C[5]){1|Br<1>,2|H<1>}	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]HH){1|Br<1>,1|C<3>,1|S<2>}	116.4600	0.255	2	116.4600	0.065	2	116.4600	0.065	2	116.4600	0.065	2	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,5a]	C[5,5a]	S[5]	3:3:2:	3:3:4:	3:4:	C[5,5a]-3:N[5a]-3:S[5]-2:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5,5a]-3:C[5]-4:	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(S[5]C[5])	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[6a]C[5]H)	S[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HN)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(S[5]C[5]){1|N<3>,2|H<1>,3|C<3>}	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[6a]C[5]H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	S[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HN){1|C<4>,1|H<1>,3|C<3>}	117.2750	0.000	1	117.2750	0.000	1	117.2750	0.000	1	117.2750	0.000	1	116.8457	3.723	243	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6,6a]	S[5]	3:3:2:	3:3:4:	3:4:	C[5,6,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6,6a]-3:C[5,6]-4:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6,6a]C[6,6a]C[5,6])(C[6a]C[6a]C)(S[5]C[5])	C[5,6,6a](C[5,6a]C[6a]S[5])(C[6,6a]C[6a]C[6])(C[5,6]C[5]C[6]H)	S[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]HH)	C[5,6a](C[5,6,6a]C[6,6a]C[5,6])(C[6a]C[6a]C)(S[5]C[5]){1|C<4>,2|C<3>,4|H<1>}	C[5,6,6a](C[5,6a]C[6a]S[5])(C[6,6a]C[6a]C[6])(C[5,6]C[5]C[6]H){1|C<4>,1|O<1>,2|C<3>,2|O<2>,3|H<1>}	S[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]HH){1|C<4>,1|H<1>,3|C<3>}	112.1830	0.000	1	112.1830	0.000	1	112.1830	0.000	1	112.1830	0.000	1	112.1830	0.000	1	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a,6a]	S[5]	3:3:2:	3:3:3:	3:2:	C[5,6a,6a]-3:C[6a,6a]-3:S[5]-2:	C[5,6a]-3:C[5,6a]-3:C[6,6a,6a]-3:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a,6a]C[6,6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5]S[5])	C[5,6a,6a](C[5,6a]C[6a,6a]S[5])2(C[6,6a,6a]C[6,6a]2)	S[5](C[5,6a]C[5,6a,6a]C[6a,6a])(S[5]C[5,6a])	C[5,6a](C[5,6a,6a]C[6,6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5]S[5]){1|H<1>,5|C<3>}	C[5,6a,6a](C[5,6a]C[6a,6a]S[5])2(C[6,6a,6a]C[6,6a]2){6|C<3>}	S[5](C[5,6a]C[5,6a,6a]C[6a,6a])(S[5]C[5,6a]){4|C<3>}	115.9855	0.221	2	115.9855	0.049	2	115.9855	0.049	2	114.4330	1.326	8	114.6687	1.660	9	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a,6a]	S[5]	3:3:2:	3:3:3:	3:2:	C[5,6a,6a]-3:C[6a]-3:S[5]-2:	C[3x6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a,6a]C[3x6a]C[5,6a])(C[6a]C[5,6a]H)(S[5]S[5])	C[5,6a,6a](C[3x6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[6a]S[5])2	S[5](C[5,6a]C[5,6a,6a]C[6a])(S[5]C[5,6a])	C[5,6a](C[5,6a,6a]C[3x6a]C[5,6a])(C[6a]C[5,6a]H)(S[5]S[5]){1|S<2>,3|C<3>}	C[5,6a,6a](C[3x6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[6a]S[5])2{2|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a,6a]C[6a])(S[5]C[5,6a]){1|H<1>,3|C<3>}	113.2610	0.283	2	113.2610	0.080	2	113.4795	0.146	4	114.4330	1.326	8	114.6687	1.660	9	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a,6a]	S[5]	3:3:2:	3:3:3:	3:2:	C[5,6a,6a]-3:C[6a]-3:S[5]-2:	C[3x6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a,6a]C[3x6a]C[5,6a])(C[6a]C[5a,6a]H)(S[5]S[5])	C[5,6a,6a](C[3x6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[6a]S[5])2	S[5](C[5,6a]C[5,6a,6a]C[6a])(S[5]C[5,6a])	C[5,6a](C[5,6a,6a]C[3x6a]C[5,6a])(C[6a]C[5a,6a]H)(S[5]S[5]){1|S<2>,3|C<3>}	C[5,6a,6a](C[3x6a]C[5a,6a,6a]C[5,6a,6a])(C[5,6a]C[6a]S[5])2{2|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a,6a]C[6a])(S[5]C[5,6a]){1|H<1>,3|C<3>}	113.6980	0.410	2	113.6980	0.168	2	113.4795	0.146	4	114.4330	1.326	8	114.6687	1.660	9	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a,6a]	S[5]	3:3:2:	3:3:3:	3:2:	C[5,6a,6a]-3:C[6a]-3:S[5]-2:	C[6,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a,6a]C[6,6a,6a]C[5,6a])(C[6a]C[6a]H)(S[5]S[5])	C[5,6a,6a](C[6,6a,6a]C[6,6a]2)(C[5,6a]C[6a]S[5])2	S[5](C[5,6a]C[5,6a,6a]C[6a])(S[5]C[5,6a])	C[5,6a](C[5,6a,6a]C[6,6a,6a]C[5,6a])(C[6a]C[6a]H)(S[5]S[5]){1|H<1>,3|C<3>}	C[5,6a,6a](C[6,6a,6a]C[6,6a]2)(C[5,6a]C[6a]S[5])2{2|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a,6a]C[6a])(S[5]C[5,6a]){1|H<1>,3|C<3>}	114.7875	0.286	2	114.7875	0.082	2	114.7875	0.082	2	114.4330	1.326	8	114.6687	1.660	9	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:P[5]-4:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(S[5]P[5])	C[5,6a,6a](C[5,6a]C[6a]P[5])(C[5,6a]C[6a]S[5])(C[6a,6a]C[6a]2)	S[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]NO)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(S[5]P[5]){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,6a,6a](C[5,6a]C[6a]P[5])(C[5,6a]C[6a]S[5])(C[6a,6a]C[6a]2){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	S[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]NO){1|H<1>,3|C<3>}	116.5540	0.000	1	116.5540	0.000	1	116.5540	0.000	1	116.5540	0.000	1	114.6687	1.660	9	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:2:2:	3:2:2:	3:2:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:N[6a]-2:N[5]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a]N[6a]N[5])(N[6a]C[5a,6a])(S[5]S[5])	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[5a,6a])(N[5]S[5])	S[5](C[5,6a]C[5,6a]N[6a])(S[5]N[5])	C[5,6a](C[5,6a]N[6a]N[5])(N[6a]C[5a,6a])(S[5]S[5]){1|C<3>,1|N<2>}	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[5a,6a])(N[5]S[5]){1|C<3>,1|N<2>}	S[5](C[5,6a]C[5,6a]N[6a])(S[5]N[5]){1|C<3>,1|N<2>}	113.9830	0.000	1	113.9830	0.000	1	113.9830	0.000	1	113.1868	0.495	15	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:2:2:	3:2:2:	3:2:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:N[5]-2:	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[5a,6a])(S[5]N[5])	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[5a,6a])(S[5]N[5])	S[5](C[5,6a]C[5,6a]N[6a])(N[5]S[5])	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[5a,6a])(S[5]N[5]){1|C<3>,1|N<2>}	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[5a,6a])(S[5]N[5]){1|C<3>,1|N<2>}	S[5](C[5,6a]C[5,6a]N[6a])(N[5]S[5]){1|C<3>,1|N<2>}	112.4825	0.176	2	112.4825	0.031	2	113.2860	0.152	13	113.1868	0.495	15	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:2:2:	3:2:2:	3:2:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:N[5]-2:	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a])(S[5]N[5])	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a])(S[5]N[5])	S[5](C[5,6a]C[5,6a]N[6a])(N[5]S[5])	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a])(S[5]N[5]){1|C<3>,1|H<1>}	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a])(S[5]N[5]){1|C<3>,1|H<1>}	S[5](C[5,6a]C[5,6a]N[6a])(N[5]S[5]){1|C<3>,1|N<2>}	113.4321	0.163	11	113.4321	0.026	11	113.2860	0.152	13	113.1868	0.495	15	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:2:2:	3:2:2:	3:2:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:S[6a]-2:N[5]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a]S[6a]N[5])(N[6a]C[5a,6a])(S[5]S[5])	C[5,6a](C[5,6a]N[6a]S[5])(S[6a]C[5a,6a])(N[5]S[5])	S[5](C[5,6a]C[5,6a]N[6a])(S[5]N[5])	C[5,6a](C[5,6a]S[6a]N[5])(N[6a]C[5a,6a])(S[5]S[5]){1|C<3>,1|N<3>}	C[5,6a](C[5,6a]N[6a]S[5])(S[6a]C[5a,6a])(N[5]S[5]){2|C<3>}	S[5](C[5,6a]C[5,6a]N[6a])(S[5]N[5]){1|C<3>,1|S<2>}	111.1010	0.000	1	111.1010	0.000	1	111.1010	0.000	1	113.1868	0.495	15	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:2:2:	3:2:2:	3:3:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a,6a])(S[5]C[5])	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a,6a])(S[5]C[5])	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a,6a])(S[5]C[5]){3|C<3>}	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a,6a])(S[5]C[5]){3|C<3>}	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]S[5]){1|C<3>,1|N<2>,2|S<2>}	116.3317	1.102	4	116.3317	1.214	4	116.3811	0.408	12	115.5966	2.310	16	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:2:2:	3:2:2:	3:3:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a])(S[5]C[5])	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a])(S[5]C[5])	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a])(S[5]C[5]){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a])(S[5]C[5]){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]S[5]){1|C<3>,1|N<2>,2|S<2>}	116.4935	0.341	6	116.4935	0.116	6	116.3811	0.408	12	115.5966	2.310	16	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:2:2:	3:2:2:	3:3:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a])(S[5]C[5])	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a])(S[5]C[5])	S[5](C[5,6a]C[5,6a]N[6a])(C[5]S[5]S)	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a])(S[5]C[5]){1|C<2>,1|C<3>,1|S<1>}	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a])(S[5]C[5]){1|C<2>,1|C<3>,1|S<1>}	S[5](C[5,6a]C[5,6a]N[6a])(C[5]S[5]S){1|C<3>,1|N<2>}	116.1425	0.255	2	116.1425	0.065	2	116.3811	0.408	12	115.5966	2.310	16	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:2:2:	3:2:2:	3:3:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:N[5]-3:	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[5a,6a])(S[5]N[5])	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[5a,6a])(S[5]N[5])	S[5](C[5,6a]C[5,6a]N[6a])(N[5]S[5]S)	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[5a,6a])(S[5]N[5]){1|C<3>,1|N<2>,1|S<4>}	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[5a,6a])(S[5]N[5]){1|C<3>,1|N<2>,1|S<4>}	S[5](C[5,6a]C[5,6a]N[6a])(N[5]S[5]S){1|C<3>,1|N<2>}	113.2433	0.454	4	113.2433	0.206	4	113.2433	0.206	4	115.5966	2.310	16	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:2:2:	3:3:2:	3:2:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5]-2:	C[5,6a](C[5,6a]C[6a]S[5])(N[6a]C[6a])(S[5]N[5])	C[5,6a](C[5,6a]N[6a]S[5])(C[6a]C[6a]H)(S[5]N[5])	S[5](C[5,6a]C[5,6a]N[6a])(N[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(N[6a]C[6a])(S[5]N[5]){1|C<3>,2|H<1>}	C[5,6a](C[5,6a]N[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]){1|C<3>,1|H<1>}	S[5](C[5,6a]C[5,6a]N[6a])(N[5]S[5]){2|C<3>}	113.2110	0.233	4	113.2110	0.054	4	113.2110	0.054	4	113.2110	0.054	4	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:2:2:	3:3:4:	3:4:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(S[5]C[5])	C[5,6a](C[5,6a]N[6a]S[5])(C[6a]C[6a,6a]H)(C[5]C[5]HO)	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]CC)	C[5,6a](C[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(S[5]C[5]){1|O<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]N[6a]S[5])(C[6a]C[6a,6a]H)(C[5]C[5]HO){4|C<3>}	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]CC){1|H<1>,1|O<2>,2|C<3>}	112.9600	0.413	2	112.9600	0.171	2	112.9600	0.171	2	113.5277	0.631	4	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:2:2:	3:3:4:	3:4:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a,6a]C[5])(N[6a]C[6a])(S[5]C[5])	C[5,6a](C[6a,6a]C[6a,6a]N[6a])(C[5,6a]N[6a]S[5])(C[5]C[5]HH)	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)	C[5,6a](C[5,6a]C[6a,6a]C[5])(N[6a]C[6a])(S[5]C[5]){1|C<3>,1|N<2>,1|N<3>,4|H<1>}	C[5,6a](C[6a,6a]C[6a,6a]N[6a])(C[5,6a]N[6a]S[5])(C[5]C[5]HH){2|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH){2|C<3>,2|H<1>}	114.5610	0.000	1	114.5610	0.000	1	114.5610	0.000	1	113.5277	0.631	4	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:2:2:	3:3:4:	3:4:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[6a]-3:C[5,6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(S[5]C[5])	C[5,6a](C[6a]C[6a,6a]C[6a])(C[5,6a]N[6a]S[5])(C[5]C[5]HH)	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)	C[5,6a](C[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(S[5]C[5]){3|C<3>,4|H<1>}	C[5,6a](C[6a]C[6a,6a]C[6a])(C[5,6a]N[6a]S[5])(C[5]C[5]HH){2|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH){2|C<3>,2|H<1>}	113.6300	0.000	1	113.6300	0.000	1	113.6300	0.000	1	113.5277	0.631	4	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:2:2:	3:4:3:	3:3:	C[5,6a]-3:S[6a]-2:S[5]-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(S[6a]C[6a,6a])(S[5]C[5])	C[5,6a](C[5,6a]S[6a]S[5])(C[5]C[6a]C[5]H)(C[6a]C[6a,6a]O)	S[5](C[5,6a]C[5,6a]S[6a])(C[5]C[5]N)	C[5,6a](C[5,6a]C[6a]C[5])(S[6a]C[6a,6a])(S[5]C[5]){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	C[5,6a](C[5,6a]S[6a]S[5])(C[5]C[6a]C[5]H)(C[6a]C[6a,6a]O){1|N<2>,4|C<3>}	S[5](C[5,6a]C[5,6a]S[6a])(C[5]C[5]N){1|H<1>,3|C<3>}	115.5140	0.000	1	115.5140	0.000	1	115.5140	0.000	1	115.5140	0.000	1	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:2:2:	4:3:3:	4:3:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[3x5]-4:C[5,6a]-3:	C[5,6a](C[5,6a]C[5,5]C[6a])(N[6a]C[6a])(S[5]C[3x5])	C[5,6a](C[5,5]C[3x5]N[5]N)(C[5,6a]N[6a]S[5])(C[6a]C[6a]C)	S[5](C[3x5]C[3x5]C[5,5]C[5])(C[5,6a]C[5,6a]N[6a])	C[5,6a](C[5,6a]C[5,5]C[6a])(N[6a]C[6a])(S[5]C[3x5]){2|C<3>,2|N<3>,3|C<4>}	C[5,6a](C[5,5]C[3x5]N[5]N)(C[5,6a]N[6a]S[5])(C[6a]C[6a]C){1|C<4>,1|H<1>,4|C<3>}	S[5](C[3x5]C[3x5]C[5,5]C[5])(C[5,6a]C[5,6a]N[6a]){1|C<4>,1|O<1>,1|S<2>,3|C<3>,3|N<3>}	114.9885	0.264	2	114.9885	0.070	2	114.9885	0.070	2	114.9885	0.070	2	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:2:3:	3:2:3:	7:3:	C[5,6a]-3:S[5]-2:C[6a]-3:	C[5,6a]-3:S[5]-2:C[6a]-3:	Nb[3,3x5]-7:C[5,6a]-3:	C[5,6a](C[5,6a]C[6a]S[5])(S[5]Nb[3,3x5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]S[5])(S[5]Nb[3,3x5])(C[6a]C[6a]H)	S[5](Nb[3,3x5]S[3,5]S[3]S[5]4)(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]C[6a]S[5])(S[5]Nb[3,3x5])(C[6a]C[6a]H){1|C<3>,1|S<3>,2|H<1>,4|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(S[5]Nb[3,3x5])(C[6a]C[6a]H){1|C<3>,1|S<3>,2|H<1>,4|S<2>}	S[5](Nb[3,3x5]S[3,5]S[3]S[5]4)(C[5,6a]C[5,6a]C[6a]){1|H<1>,6|C<3>}	120.2212	0.610	4	120.2212	0.372	4	120.2212	0.372	4	120.2212	0.372	4	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:2:3:	3:3:3:	4:3:	C[5,6a]-3:S[5]-2:C[6a]-3:	N[5,6]-3:C[5,6a]-3:C[6a]-3:	C[4,5,6]-4:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(S[5]C[4,5,6])(C[6a]C[6a]H)	C[5,6a](N[5,6]C[4,5,6]C[6])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](C[4,5,6]C[4,6]N[5,6]C[4])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,6]C[6a])(S[5]C[4,5,6])(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>}	C[5,6a](N[5,6]C[4,5,6]C[6])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	S[5](C[4,5,6]C[4,6]N[5,6]C[4])(C[5,6a]C[5,6a]C[6a]){1|C<4>,3|H<1>,5|C<3>}	112.2170	0.000	1	112.2170	0.000	1	112.2170	0.000	1	112.2170	0.000	1	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:2:3:	3:3:3:	6:3:	C[5,6a]-3:S[5]-2:C[6a]-3:	N[5,6]-3:C[5,6a]-3:C[6a]-3:	Si[5,6,6]-6:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(S[5]Si[5,6,6])(C[6a]C[6a]H)	C[5,6a](N[5,6]Si[5,6,6]C[6])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](Si[5,6,6]N[5,6]C[6a]O[6]3)(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,6]C[6a])(S[5]Si[5,6,6])(C[6a]C[6a]H){2|H<1>,3|C<3>,3|O<2>}	C[5,6a](N[5,6]Si[5,6,6]C[6])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>,3|O<2>}	S[5](Si[5,6,6]N[5,6]C[6a]O[6]3)(C[5,6a]C[5,6a]C[6a]){1|H<1>,8|C<3>}	118.2807	0.587	3	118.2807	0.344	3	118.2807	0.344	3	118.2807	0.344	3	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:2:3:	3:3:3:	7:3:	C[5,6a]-3:S[5]-2:C[6a]-3:	S[3,5]-3:C[5,6a]-3:C[6a]-3:	Nb[3,3x5]-7:C[5,6a]-3:	C[5,6a](C[5,6a]S[3,5]C[6a])(S[5]Nb[3,3x5])(C[6a]C[6a]H)	C[5,6a](S[3,5]Nb[3,3x5]S[3])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](Nb[3,3x5]S[3,5]S[3]S[5]4)(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]S[3,5]C[6a])(S[5]Nb[3,3x5])(C[6a]C[6a]H){1|C<3>,2|H<1>,5|S<2>}	C[5,6a](S[3,5]Nb[3,3x5]S[3])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<3>,2|H<1>,4|S<2>}	S[5](Nb[3,3x5]S[3,5]S[3]S[5]4)(C[5,6a]C[5,6a]C[6a]){1|H<1>,6|C<3>}	122.8760	0.000	1	122.8760	0.000	1	122.8760	0.000	1	122.8760	0.000	1	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:2:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:N[5]-2:	C[5,6a](C[5,6a]N[6a]S[5])(C[6a]C[6a]H)(S[5]N[5])	C[5,6a](C[5,6a]C[6a]S[5])(N[6a]C[6a])(S[5]N[5])	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])	C[5,6a](C[5,6a]N[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]){1|C<3>,1|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[6a]C[6a])(S[5]N[5]){1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]){1|C<3>,1|H<1>,1|N<2>}	113.1882	0.124	4	113.1882	0.015	4	113.1882	0.015	4	113.1882	0.015	4	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:Se[5]-2:	C[5,6a](C[5,6a]C[5,6a]S[5])(C[5,6a]C[6a]N[5])(S[5]Se[5])	C[5,6a](C[5,6a]C[5,6a]S[5])(C[5,6a]C[6a]N[5])(S[5]Se[5])	S[5](C[5,6a]C[5,6a]2)(Se[5]N[5])	C[5,6a](C[5,6a]C[5,6a]S[5])(C[5,6a]C[6a]N[5])(S[5]Se[5]){1|Se<2>,1|C<3>,1|H<1>,1|N<2>}	C[5,6a](C[5,6a]C[5,6a]S[5])(C[5,6a]C[6a]N[5])(S[5]Se[5]){1|Se<2>,1|C<3>,1|H<1>,1|N<2>}	S[5](C[5,6a]C[5,6a]2)(Se[5]N[5]){1|S<2>,2|C<3>}	122.9030	0.000	1	122.9030	0.000	1	122.9030	0.000	1	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:Se[5]-2:	C[5,6a](C[5,6a]C[5,6a]S[5])(C[5,6a]C[6a]N[5])(S[5]Se[5])	C[5,6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(N[5]Se[5])	S[5](C[5,6a]C[5,6a]2)(Se[5]N[5])	C[5,6a](C[5,6a]C[5,6a]S[5])(C[5,6a]C[6a]N[5])(S[5]Se[5]){1|Se<2>,1|C<3>,1|H<1>,1|N<2>}	C[5,6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(N[5]Se[5]){1|C<3>,1|H<1>,1|S<2>}	S[5](C[5,6a]C[5,6a]2)(Se[5]N[5]){1|S<2>,2|C<3>}	116.4730	0.301	3	116.4730	0.091	3	116.4730	0.091	3	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[5,6a]Cl)(S[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]Cl)(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[5,6a]Cl)(S[5]S[5]){1|Cl<1>,1|C<3>,1|N<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]Cl)(N[5]S[5]){1|Cl<1>,1|C<3>,1|S<2>}	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]){1|Cl<1>,2|C<3>}	114.1410	0.808	2	114.1410	0.652	2	114.6858	0.240	13	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[5a,6a]Cl)(S[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5a,6a]Cl)(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[5a,6a]Cl)(S[5]S[5]){1|Cl<1>,1|C<3>,1|N<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5a,6a]Cl)(N[5]S[5]){1|Cl<1>,1|C<3>,1|S<2>}	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]){1|Cl<1>,2|C<3>}	115.2120	0.000	1	115.2120	0.000	1	114.6858	0.240	13	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[5a,6a]N)(S[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5a,6a]O)(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[5a,6a]N)(S[5]S[5]){1|C<3>,1|O<1>,1|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5a,6a]O)(N[5]S[5]){1|C<3>,1|N<2>,1|N<3>}	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]){1|N<3>,2|C<3>}	115.0200	0.000	1	115.0200	0.000	1	114.6858	0.240	13	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]S[5]){1|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]S[5]){1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]){1|H<1>,2|C<3>}	114.6789	0.448	7	114.6789	0.201	7	114.6858	0.240	13	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]N)(S[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]N)(S[5]S[5]){1|C<4>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(N[5]S[5]){1|C<3>,1|H<1>,1|N<2>}	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]){1|N<2>,2|C<3>}	114.8250	0.078	2	114.8250	0.006	2	114.6858	0.240	13	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:Se[5]-2:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[5,6a]Cl)(S[5]Se[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]Cl)(N[5]Se[5])	S[5](C[5,6a]C[5,6a]C[6a])(Se[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[5,6a]Cl)(S[5]Se[5]){1|Cl<1>,1|C<3>,1|N<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]Cl)(N[5]Se[5]){1|Cl<1>,1|C<3>,1|S<2>}	S[5](C[5,6a]C[5,6a]C[6a])(Se[5]N[5]){1|Cl<1>,2|C<3>}	116.7455	0.728	2	116.7455	0.529	2	116.5760	0.351	3	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:Se[5]-2:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]Se[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]Se[5])	S[5](C[5,6a]C[5,6a]C[6a])(Se[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]Se[5]){1|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]Se[5]){1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(Se[5]N[5]){1|H<1>,2|C<3>}	116.2370	0.000	1	116.2370	0.000	1	116.5760	0.351	3	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5]-2:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5a,6a]H)(S[5]N[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5a,6a]H)(S[5]N[5])	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5a,6a]H)(S[5]N[5]){1|C<3>,1|H<1>,1|N<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5a,6a]H)(S[5]N[5]){1|C<3>,1|H<1>,1|N<2>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]){1|H<1>,2|C<3>}	112.4814	0.255	8	112.4620	0.192	12	112.6927	0.404	32	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5]-2:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5a,6a]H)(S[5]N[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5a,6a]H)(S[5]N[5])	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5a,6a]H)(S[5]N[5]){1|C<3>,1|H<1>,1|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5a,6a]H)(S[5]N[5]){1|C<3>,1|H<1>,1|S<2>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]){1|H<1>,2|C<3>}	112.4232	0.740	4	112.4620	0.192	12	112.6927	0.404	32	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5]-2:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(S[5]N[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5])	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(S[5]N[5]){1|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]){1|C<2>,1|C<3>,1|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]){1|C<2>,2|C<3>}	114.2800	0.192	2	114.2800	0.037	2	112.6927	0.404	32	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5]-2:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(S[5]N[5])	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]){1|C<2>,1|C<3>,1|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(S[5]N[5]){1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]){1|H<1>,2|C<3>}	112.0785	0.384	2	112.0785	0.147	2	112.6927	0.404	32	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5]-2:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5])	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]){1|C<3>,1|C<4>,1|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]){1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]){1|H<1>,2|C<3>}	113.3950	0.000	1	112.7440	0.250	16	112.6927	0.404	32	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5]-2:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5])	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]){1|C<3>,1|H<1>,1|O<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]){1|C<3>,1|H<1>,1|O<2>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]){1|H<1>,2|C<3>}	113.4590	0.117	2	112.7440	0.250	16	112.6927	0.404	32	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5]-2:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5])	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]){1|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]){1|C<3>,1|C<4>,1|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]){1|H<1>,2|C<3>}	113.1570	0.000	1	112.7440	0.250	16	112.6927	0.404	32	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5]-2:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5])	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]){1|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]){1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]){1|H<1>,2|C<3>}	112.5362	0.381	12	112.7440	0.250	16	112.6927	0.404	32	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:P[5]-2:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|C<4>,1|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]){1|H<1>,2|C<3>}	118.5690	0.000	1	118.5065	0.008	2	118.5065	0.008	2	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:P[5]-2:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|C<4>,1|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]){1|H<1>,2|C<3>}	118.4440	0.000	1	118.5065	0.008	2	118.5065	0.008	2	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[6a]-3:N[5]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[5,6a]Cl)(S[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(N[6a]C[5,6a]C)(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[5,6a]Cl)(S[5]S[5]){1|C<3>,1|C<4>,1|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(N[6a]C[5,6a]C)(N[5]S[5]){1|Cl<1>,1|C<3>,1|N<2>}	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]){1|Cl<1>,1|C<3>,1|N<3>}	114.3613	0.450	6	114.3613	0.202	6	114.4300	0.458	31	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[6a]-3:N[5]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[5,6a]F)(S[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(N[6a]C[5,6a]C)(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[5,6a]F)(S[5]S[5]){1|C<3>,1|C<4>,1|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(N[6a]C[5,6a]C)(N[5]S[5]){1|C<3>,1|F<1>,1|N<2>}	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]){1|C<3>,1|F<1>,1|N<3>}	114.8981	0.409	14	114.8981	0.167	14	114.4300	0.458	31	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[6a]-3:N[5]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[5,6a]H)(S[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(N[6a]C[5,6a]C)(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[5,6a]H)(S[5]S[5]){1|C<3>,1|C<4>,1|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(N[6a]C[5,6a]C)(N[5]S[5]){1|C<3>,1|H<1>,1|N<2>}	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]){1|C<3>,1|H<1>,1|N<3>}	113.4303	0.249	4	113.4303	0.062	4	114.4300	0.458	31	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[6a]-3:N[5]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6,6a]H)(S[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(N[6a]C[6,6a]C)(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6,6a]H)(S[5]S[5]){1|C<3>,1|C<4>,1|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(N[6a]C[6,6a]C)(N[5]S[5]){1|C<3>,1|H<1>,1|N<2>}	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]){1|C<3>,1|H<1>,1|N<3>}	113.6898	0.532	4	113.6898	0.283	4	114.4300	0.458	31	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[6a]-3:N[5]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]F)(S[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(N[6a]C[6a]C)(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]F)(S[5]S[5]){1|C<3>,1|C<4>,1|S<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[6a]C[6a]C)(N[5]S[5]){1|C<3>,1|F<1>,1|N<2>}	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]){1|C<3>,1|F<1>,1|N<3>}	114.7030	0.066	3	114.7030	0.004	3	114.4300	0.458	31	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5a,6a]-3:C[5,6a]-3:N[5]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a]C[5a,6a]N[5])(C[6a]C[6a]H)(S[5]S[5])	C[5,6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[6a]S[5])(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])	C[5,6a](C[5,6a]C[5a,6a]N[5])(C[6a]C[6a]H)(S[5]S[5]){1|C<3>,1|C<4>,1|S<2>}	C[5,6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[6a]S[5])(N[5]S[5]){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]){1|H<1>,2|C<3>}	112.5250	0.000	1	112.5250	0.000	1	112.5250	0.000	1	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[6a,6a]-3:C[5,6a]-3:N[5]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a]C[6a,6a]N[5])(C[6a]C[6a]O)(S[5]S[5])	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])	C[5,6a](C[5,6a]C[6a,6a]N[5])(C[6a]C[6a]O)(S[5]S[5]){1|O<2>,2|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(N[5]S[5]){1|H<1>,1|O<4>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]){1|O<4>,2|C<3>}	114.5150	0.000	1	114.3420	0.060	2	114.3420	0.060	2	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[6a,6a]-3:C[5,6a]-3:N[5]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a]C[6a,6a]N[5])(C[6a]C[6a]O)(S[5]S[5])	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])	C[5,6a](C[5,6a]C[6a,6a]N[5])(C[6a]C[6a]O)(S[5]S[5]){1|O<3>,2|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(N[5]S[5]){1|H<1>,1|O<2>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]){1|O<2>,2|C<3>}	114.1690	0.000	1	114.3420	0.060	2	114.3420	0.060	2	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[5a,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]N[5])(S[5]S[5])	C[5,6a](C[5,6a]C[5a,6a]S[5])(C[6a]C[6a]C)(N[5]S[5])	S[5](C[5,6a]C[5a,6a]C[5,6a])(S[5]N[5])	C[5,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[6a]N[5])(S[5]S[5]){1|C<3>,1|C<4>,2|S<2>}	C[5,6a](C[5,6a]C[5a,6a]S[5])(C[6a]C[6a]C)(N[5]S[5]){1|C<3>,1|H<1>,1|N<2>}	S[5](C[5,6a]C[5a,6a]C[5,6a])(S[5]N[5]){1|N<2>,2|C<3>}	116.8540	0.000	1	116.8540	0.000	1	116.8540	0.000	1	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[6a,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]N[5])(S[5]S[5])	C[5,6a](C[5,6a]C[6a,6a]S[5])(C[6a]C[6a]H)(N[5]S[5])	S[5](C[5,6a]C[6a,6a]C[5,6a])(S[5]N[5])	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]N[5])(S[5]S[5]){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a,6a]S[5])(C[6a]C[6a]H)(N[5]S[5]){1|H<1>,2|C<3>}	S[5](C[5,6a]C[6a,6a]C[5,6a])(S[5]N[5]){3|C<3>}	114.3915	0.091	2	114.3915	0.008	2	115.4230	0.913	5	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:2:	C[6a,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:S[5]-2:	C[5,6a](C[6a,6a]C[6a,6a]N[6a])(C[5,6a]C[6a]N[5])(S[5]S[5])	C[5,6a](C[5,6a]C[6a,6a]S[5])(C[6a]C[6a]C)(N[5]S[5])	S[5](C[5,6a]C[6a,6a]C[5,6a])(S[5]N[5])	C[5,6a](C[6a,6a]C[6a,6a]N[6a])(C[5,6a]C[6a]N[5])(S[5]S[5]){1|C<4>,1|N<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a,6a]S[5])(C[6a]C[6a]C)(N[5]S[5]){1|C<3>,1|H<1>,1|N<2>}	S[5](C[5,6a]C[6a,6a]C[5,6a])(S[5]N[5]){1|N<2>,2|C<3>}	116.1107	0.219	3	116.1107	0.048	3	115.4230	0.913	5	114.2410	2.942	94	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[5,6a]-3:S[5]-2:	C[6a,6a]-3:C[5,6a]-3:C[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5,6a]C[5,6a]S[5])(S[5]C[5])	C[5,6a](C[6a,6a]C[6a,6a]N[6a])(C[5,6a]C[5,6a]S[5])(C[5]C[5])	S[5](C[5,6a]C[5,6a]2)(C[5]C[5]H)	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5,6a]C[5,6a]S[5])(S[5]C[5]){1|C<2>,1|H<1>,1|N<2>,2|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]N[6a])(C[5,6a]C[5,6a]S[5])(C[5]C[5]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	S[5](C[5,6a]C[5,6a]2)(C[5]C[5]H){1|S<2>,2|C<3>}	111.1365	0.202	2	111.1365	0.041	2	111.1365	0.041	2	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6,6a]-3:S[5]-2:	C[5,6a]-3:C[5,6a]-3:C[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[5,6a]C[5])(C[6,6a]C[6,6a]C[6])(S[5]C[5])	C[5,6a](C[5,6a]C[5,6a]C[5])(C[5,6a]C[6,6a]S[5])(C[5]C[5])	S[5](C[5,6a]C[5,6a]C[6,6a])(C[5]C[5]C[6])	C[5,6a](C[5,6a]C[5,6a]C[5])(C[6,6a]C[6,6a]C[6])(S[5]C[5]){2|C<2>,3|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[5])(C[5,6a]C[6,6a]S[5])(C[5]C[5]){1|C<2>,1|S<2>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6,6a])(C[5]C[5]C[6]){2|C<3>,3|C<2>}	110.5720	0.511	2	110.5720	0.261	2	110.5720	0.261	2	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:S[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]S[5]){1|C<3>,1|F<1>,1|H<1>,1|N<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(N[5]S[5]){1|C<3>,1|N<2>,2|F<1>}	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]N){1|F<1>,2|C<3>}	114.8670	0.000	1	114.8670	0.000	1	114.7910	0.019	3	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:S[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]S[5]){1|C<3>,1|F<1>,1|H<1>,1|N<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]S[5]){1|C<3>,1|F<1>,1|H<1>,1|N<2>}	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]N){1|H<1>,2|C<3>}	114.6320	0.000	1	114.7530	0.029	2	114.7910	0.019	3	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:S[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]S[5]){1|C<3>,1|N<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]S[5]){1|C<3>,1|N<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]N){1|H<1>,2|C<3>}	114.8740	0.000	1	114.7530	0.029	2	114.7910	0.019	3	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:O[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(O[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]C)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(O[5]C[5]){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]C){1|H<1>,2|C<3>}	110.7950	0.000	1	110.7950	0.000	1	110.7950	0.000	1	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]H)(S[5]C[5]){1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]H)(S[5]C[5]){1|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	116.5618	0.473	6	116.5618	0.224	6	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5a,6a]C)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5a,6a]C)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5a,6a]C)(S[5]C[5]){1|C<2>,1|N<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5a,6a]C)(S[5]C[5]){1|C<2>,1|N<2>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|C<2>,2|C<3>,2|S<2>}	116.3230	0.178	2	116.3230	0.032	2	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6,6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6,6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6,6a]H)(S[5]C[5]){1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6,6a]H)(S[5]C[5]){1|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]){1|H<1>,4|C<3>}	116.5180	0.453	2	116.5180	0.205	2	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5]){1|H<1>,1|N<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5]){1|H<1>,1|N<2>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	116.1864	0.281	14	116.1763	0.148	20	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5]){1|H<1>,1|N<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5]){1|H<1>,1|N<3>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	116.1340	0.000	1	116.1763	0.148	20	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5]){1|H<1>,1|N<3>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5]){1|H<1>,1|N<2>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	116.1750	0.000	1	116.1763	0.148	20	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5]){1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5]){1|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	116.1515	0.769	4	116.1763	0.148	20	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(S[5]C[5]){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<2>,1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|C<2>,2|C<3>,2|S<2>}	117.0846	0.194	5	117.0846	0.038	5	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(S[5]C[5]){1|C<3>,1|S<1>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<2>,1|C<3>,1|H<1>,1|S<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S){1|C<2>,2|C<3>}	116.5520	0.194	2	116.5520	0.038	2	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]B)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(S[5]C[5]){1|B<4>,1|C<3>,2|F<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(S[5]C[5]){1|B<4>,1|C<3>,2|F<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]B){1|F<1>,2|C<3>}	114.7570	0.129	4	114.7570	0.017	4	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<2>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(S[5]C[5]){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	116.3060	1.273	5	116.3060	1.620	5	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<2>,1|C<3>,1|H<1>,1|S<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(S[5]C[5]){1|C<3>,1|S<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S){1|H<1>,2|C<3>}	115.0595	0.076	2	115.0595	0.006	2	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]S[5]){1|H<1>,2|C<3>,2|C<4>}	116.5310	0.313	2	116.5310	0.098	2	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<2>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	117.2250	0.079	2	116.5192	0.229	71	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	116.7350	0.074	2	116.5192	0.229	71	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|H<1>,1|N<3>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|H<1>,1|N<3>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	116.5512	0.541	16	116.5192	0.229	71	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|H<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|H<1>,1|O<2>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	116.7773	0.090	3	116.5192	0.229	71	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<2>,1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	115.8150	0.130	2	116.5192	0.229	71	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	116.9145	0.059	2	116.5192	0.229	71	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	116.4621	0.453	44	116.5192	0.229	71	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]S[5]){1|H<1>,2|C<3>,2|S<2>}	116.3880	0.650	12	116.3880	0.422	12	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]){1|H<1>,4|C<3>}	115.8780	0.372	2	115.8780	0.138	2	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S){1|H<1>,2|C<3>}	115.5150	0.120	2	115.5150	0.014	2	116.3734	0.389	137	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:P[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]P[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|H<1>,1|O<2>,1|P<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|H<1>,1|O<2>,1|P<3>}	S[5](C[5,6a]C[5,6a]C[6a])(P[5]P[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	119.3470	0.724	2	119.2685	0.261	4	118.9705	0.224	26	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:P[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]P[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|P<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|P<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(P[5]P[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	119.1900	0.484	2	119.2685	0.261	4	118.9705	0.224	26	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:P[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Br)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|Br<1>,1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Br){1|H<1>,2|C<3>}	118.5470	0.000	1	118.7308	0.280	6	118.9705	0.224	26	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:P[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Br)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|Br<1>,1|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Br){1|H<1>,2|C<3>}	119.0670	0.000	1	118.7308	0.280	6	118.9705	0.224	26	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:P[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Br)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|Br<1>,1|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|Br<1>,1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Br){1|H<1>,2|C<3>}	118.6928	0.645	4	118.7308	0.280	6	118.9705	0.224	26	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:P[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Cl)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|Cl<1>,1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Cl){1|H<1>,2|C<3>}	118.2210	0.000	1	118.7712	0.324	4	118.9705	0.224	26	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:P[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Cl)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|Cl<1>,1|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Cl){1|H<1>,2|C<3>}	119.5230	0.000	1	118.7712	0.324	4	118.9705	0.224	26	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:P[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Cl)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|Cl<1>,1|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|Cl<1>,1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Cl){1|H<1>,2|C<3>}	118.6705	0.289	2	118.7712	0.324	4	118.9705	0.224	26	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:P[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]I)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|C<4>,1|H<1>,1|I<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|I<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]I){1|H<1>,2|C<3>}	118.8660	0.000	1	118.9335	0.114	6	118.9705	0.224	26	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:P[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]I)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|I<1>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|C<4>,1|H<1>,1|I<1>}	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]I){1|H<1>,2|C<3>}	119.3450	0.000	1	118.9335	0.114	6	118.9705	0.224	26	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:P[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]I)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|I<1>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|I<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]I){1|H<1>,2|C<3>}	118.8475	0.350	4	118.9335	0.114	6	118.9705	0.224	26	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:P[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]N)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|N<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]N){1|H<1>,2|C<3>}	119.3560	0.000	1	119.3080	0.005	2	118.9705	0.224	26	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:P[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]N)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|N<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]N){1|H<1>,2|C<3>}	119.2600	0.000	1	119.3080	0.005	2	118.9705	0.224	26	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:P[5]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]S)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|H<1>,1|O<2>,1|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|H<1>,1|O<2>,1|S<2>}	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]S){1|H<1>,2|C<3>}	119.1178	0.475	4	119.1178	0.226	4	118.9705	0.224	26	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5]-3:N[6a]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]N[6a]N)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(N[5]C[6a]C[5])(N[6a]C[6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]N[6a]N)(S[5]C[5]){1|C<4>,1|S<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5]C[6a]C[5])(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,1|S<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<3>,1|N<3>,2|N<2>}	110.8670	0.000	1	110.8670	0.000	1	111.2315	0.106	4	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5]-3:N[6a]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]N[6a]O)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(N[5]C[6a]C[5])(N[6a]C[6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]N[6a]O)(S[5]C[5]){1|S<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5]C[6a]C[5])(N[6a]C[6a]){1|N<3>,1|O<1>,1|O<2>,1|S<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	111.6130	0.000	1	111.3530	0.071	3	111.2315	0.106	4	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5]-3:N[6a]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]N[6a]O)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(N[5]C[6a]C[5])(N[6a]C[6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]N[6a]O)(S[5]C[5]){1|S<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5]C[6a]C[5])(N[6a]C[6a]){1|O<1>,1|S<1>,2|C<3>,2|N<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	111.2230	0.202	2	111.3530	0.071	3	111.2315	0.106	4	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[6a,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a,6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a,6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|H<1>,3|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(S[5]C[5]){2|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	116.9680	0.000	1	116.9680	0.000	1	116.9680	0.000	1	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[6a,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(S[5]C[5])	C[5,6a](C[5,6a]C[6a,6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]S[5])	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(S[5]C[5]){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a,6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|H<1>,3|C<3>}	S[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]S[5]){2|S<2>,3|C<3>}	116.7710	0.000	1	116.7710	0.000	1	116.7710	0.000	1	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[6a,6a]-3:C[5,6a]-3:S[5]-2:	C[6a,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a,6a]S[5])(S[5]C[5])	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a,6a]S[5])(S[5]C[5])	S[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]S[5]S)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a,6a]S[5])(S[5]C[5]){1|H<1>,1|N<2>,1|S<1>,3|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a,6a]S[5])(S[5]C[5]){1|H<1>,1|N<2>,1|S<1>,3|C<3>}	S[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]S[5]S){3|C<3>}	116.0600	0.033	2	116.0600	0.001	2	116.0600	0.001	2	116.4567	2.812	179	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]){2|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2N[5]){1|H<1>,2|C<3>,2|N<2>,2|S<2>}	111.3040	0.000	1	111.3040	0.000	1	111.3040	0.000	1	115.3521	2.405	39	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:O[5]-2:	C[5,6a]-3:C[5,6]-4:	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(O[5]C[5,6])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2O[5])	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(S[5]C[5,6]){2|C<4>,3|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(O[5]C[5,6]){2|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2O[5]){1|O<1>,2|H<1>,4|C<3>}	111.8540	1.253	2	111.8540	1.570	2	111.8540	1.570	2	115.3521	2.405	39	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5,5]-4:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5,5]){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5,5]){2|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2S[5]){1|H<1>,2|O<1>,4|C<3>}	116.3675	0.542	2	116.3675	0.294	2	116.1150	0.484	4	115.3521	2.405	39	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5,5]-4:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]S[5]3)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,2|H<1>,2|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,2|H<1>,2|S<2>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]S[5]3){1|H<1>,4|C<3>}	115.8625	0.950	2	115.8625	0.902	2	116.1150	0.484	4	115.3521	2.405	39	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]C)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]C)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]C)(S[5]C[5]){1|S<2>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]C)(S[5]C[5]){1|S<2>,2|C<3>,2|C<4>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC){3|C<3>}	115.5410	1.018	4	115.5410	1.037	4	115.6019	1.393	32	115.3521	2.405	39	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]C)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]I)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]C)(S[5]C[5]){1|C<3>,1|I<1>,1|S<2>,2|C<4>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]I)(S[5]C[5]){1|C<3>,1|S<2>,3|C<4>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC){1|C<4>,2|C<3>}	113.8960	0.992	6	113.8960	0.984	6	115.6019	1.393	32	115.3521	2.405	39	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<2>,2|C<4>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<2>,2|C<4>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC){1|H<1>,2|C<3>}	115.5961	0.391	8	115.5961	0.153	8	115.6019	1.393	32	115.3521	2.405	39	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]I)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]C)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]I)(S[5]C[5]){1|C<3>,1|S<2>,3|C<4>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]C)(S[5]C[5]){1|C<3>,1|I<1>,1|S<2>,2|C<4>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC){1|I<1>,2|C<3>}	116.5530	1.098	6	116.5530	1.205	6	115.6019	1.393	32	115.3521	2.405	39	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]I)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]I)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]I)(S[5]C[5]){1|C<3>,1|I<1>,1|S<2>,2|C<4>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]I)(S[5]C[5]){1|C<3>,1|I<1>,1|S<2>,2|C<4>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC){1|I<1>,2|C<3>}	116.6615	0.369	4	116.6615	0.136	4	115.6019	1.393	32	115.3521	2.405	39	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]S[5]H)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]S[5]H){1|H<1>,2|C<4>,3|C<3>}	115.9495	0.091	2	115.9495	0.008	2	115.6019	1.393	32	115.3521	2.405	39	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH){1|H<1>,2|C<3>}	115.5445	0.095	2	115.5445	0.009	2	115.6019	1.393	32	115.3521	2.405	39	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	4:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,5]-4:C[5,6a]-3:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,5]C[5,6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5,5]){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5,5]){2|H<1>,3|C<3>}	S[5](C[5,5]C[5,6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|O<1>,5|C<3>}	116.0670	0.000	1	116.0670	0.000	1	116.0670	0.000	1	116.0670	0.000	1	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]S[5]S)	S[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]S[5]){1|C<3>,1|S<1>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]S[5]S){1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]){1|H<1>,1|S<1>,2|C<3>}	117.5005	0.018	2	117.5005	0.000	2	117.5005	0.000	2	118.0380	0.867	3	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:2:	N[6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:S[5]-2:	C[5,6a](N[6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(S[5]S[5])	C[5,6a](C[5,6a]N[6a]S[5])(C[6a]C[6a,6a]O)(C[5]S[5]N)	S[5](C[5,6a]C[5,6a]N[6a])(S[5]C[5])	C[5,6a](N[6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(S[5]S[5]){1|N<2>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]N[6a]S[5])(C[6a]C[6a,6a]O)(C[5]S[5]N){3|C<3>}	S[5](C[5,6a]C[5,6a]N[6a])(S[5]C[5]){1|N<2>,3|C<3>}	119.1130	0.000	1	119.1130	0.000	1	119.1130	0.000	1	118.0380	0.867	3	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5,6a]C)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]H)(C[5]C[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5,6a]C)(S[5]C[5]){1|H<1>,1|O<1>,1|S<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]H)(C[5]C[5]O){1|C<4>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C){1|C<4>,1|O<1>,2|C<3>}	113.7635	0.194	2	113.7635	0.038	2	114.1493	0.310	19	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(S[5]C[5]){1|O<1>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]O){1|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2){1|O<1>,1|S<2>,4|C<3>}	114.7050	0.000	1	114.7050	0.000	1	114.1493	0.310	19	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(C[5]C[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cl<1>,1|C<4>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(C[5]C[5]O){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2){1|H<1>,1|O<1>,1|S<2>,3|C<3>}	115.3535	0.125	2	115.3535	0.016	2	114.1493	0.310	19	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]Cl)(C[5]C[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){2|Cl<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]Cl)(C[5]C[5]O){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	113.9875	0.146	2	113.9875	0.021	2	114.1493	0.310	19	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<1>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]O){1|C<4>,1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C){1|H<1>,1|O<1>,2|C<3>}	113.9030	0.000	1	114.0002	0.161	9	114.1493	0.310	19	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<1>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]O){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C){1|H<1>,1|O<1>,2|C<3>}	114.0124	0.428	8	114.0002	0.161	9	114.1493	0.310	19	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<1>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]O){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]){1|H<1>,1|O<1>,1|S<2>,3|C<3>}	114.2180	0.047	2	113.9733	0.181	3	114.1493	0.310	19	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<1>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]O){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]){1|H<1>,1|O<1>,4|C<3>}	113.4840	0.000	1	113.9733	0.181	3	114.1493	0.310	19	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(S[5]N[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(S[5]N[5]){1|C<3>,1|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]H){2|C<3>,2|C<4>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C){1|H<1>,3|C<3>}	113.1475	0.866	2	113.1475	0.750	2	111.8180	5.678	3	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Zn)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]){1|Zn<5>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]C){1|Zn<5>,1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Zn){1|H<1>,3|C<3>}	109.1590	0.000	1	109.1590	0.000	1	111.8180	5.678	3	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(N[5]C[5]Cu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5]){1|Cu<4>,2|C<3>,2|F<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(N[5]C[5]Cu){2|C<3>,2|F<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Cu<4>,1|F<1>,2|C<3>}	110.1220	0.419	2	110.1220	0.175	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(N[5]C[5]Zn)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5]){1|Br<1>,1|Zn<4>,1|F<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(N[5]C[5]Zn){2|C<3>,2|F<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Zn<4>,1|F<1>,4|C<3>}	110.4680	1.003	2	110.4680	1.005	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(N[5]C[5]Zn)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5]){1|Zn<4>,1|C<2>,1|C<3>,2|F<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(N[5]C[5]Zn){1|C<2>,1|C<3>,2|F<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Zn<4>,1|F<1>,2|C<3>}	109.9250	0.000	1	109.7165	0.087	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(N[5]C[5]Zn)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5]){1|Zn<4>,2|C<3>,2|F<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(N[5]C[5]Zn){2|C<3>,2|F<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Zn<4>,1|F<1>,2|C<3>}	109.5080	0.000	1	109.7165	0.087	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5]){1|Ir<6>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir){2|C<3>,2|F<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]){1|Ir<6>,1|F<1>,4|C<3>}	110.8140	0.000	1	110.8140	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(N[5]C[5]Al)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Al<4>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(N[5]C[5]Al){1|C<3>,1|N<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Al<4>,1|H<1>,2|C<3>}	110.5450	0.082	2	110.5450	0.007	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(N[5]C[5]Os)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Os<6>,1|C<3>,1|H<1>,2|C<4>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(N[5]C[5]Os){1|C<3>,1|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Os<6>,1|H<1>,2|C<3>}	106.7270	0.000	1	106.7270	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Al)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Al<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Al){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]){1|Al<4>,1|H<1>,1|S<2>,3|C<3>}	109.7450	0.000	1	109.7450	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Al)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Al<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Al){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Al<4>,1|H<1>,4|C<3>}	109.8170	0.024	4	109.8438	0.015	8	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Al)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Al<5>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Al){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Al<5>,1|H<1>,4|C<3>}	109.8705	0.181	4	109.8438	0.015	8	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Al)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Al<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Al){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Al<4>,1|H<1>,2|C<3>}	109.9635	0.080	2	109.9635	0.006	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]B)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|B<3>,1|C<3>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]B){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<3>,1|H<1>,2|C<3>}	109.7300	1.199	10	110.0122	0.829	29	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]B)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|B<4>,1|C<3>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]B){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<4>,1|H<1>,2|C<3>}	109.5599	0.604	8	110.0122	0.829	29	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]B)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|B<5>,1|C<3>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]B){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<5>,1|H<1>,2|C<3>}	110.5976	0.391	11	110.0122	0.829	29	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Be)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Be<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Be){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Be<4>,1|H<1>,4|C<3>}	109.6845	0.274	2	109.6845	0.075	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Bi)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Bi<5>,1|C<3>,1|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Bi){1|C<3>,1|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Bi<5>,1|H<1>,2|C<3>}	109.9305	0.474	6	109.9305	0.224	6	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]){1|C<4>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	111.3905	0.125	2	111.3905	0.016	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|H<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|C<4>,1|H<1>,4|C<3>}	109.7260	0.000	1	109.7260	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<2>,1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	110.4720	0.000	1	110.8112	0.200	55	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	110.3960	0.000	1	110.8112	0.200	55	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	110.4850	0.000	1	110.8112	0.200	55	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){1|H<1>,1|O<2>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	111.2247	0.370	3	110.8112	0.200	55	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	110.7965	0.454	47	110.8112	0.200	55	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|H<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	111.0770	0.007	2	110.8112	0.200	55	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|C<4>,1|H<1>,2|C<3>}	110.8768	0.874	6	110.8768	0.764	6	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Ir)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<8>,1|C<3>,1|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){1|Ir<8>,1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Ir){1|C<4>,1|H<1>,2|C<3>}	109.6805	0.634	2	109.6805	0.402	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|N<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|C<4>,1|H<1>,2|C<3>}	111.0719	0.540	8	111.0719	0.291	8	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Pd)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pd<4>,1|C<3>,1|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){1|Pd<4>,1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Pd){1|C<4>,1|H<1>,2|C<3>}	109.4026	0.280	5	109.5088	0.130	6	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Pd)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pd<5>,1|C<3>,1|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){1|Pd<5>,1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Pd){1|C<4>,1|H<1>,2|C<3>}	110.0400	0.000	1	109.5088	0.130	6	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Ru)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ru<7>,1|C<3>,1|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){1|Ru<7>,1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Ru){1|C<4>,1|H<1>,2|C<3>}	109.9620	0.000	1	109.7925	0.057	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Ru)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ru<8>,1|C<3>,1|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){1|Ru<8>,1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Ru){1|C<4>,1|H<1>,2|C<3>}	109.6230	0.000	1	109.7925	0.057	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|S<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|S<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<4>,1|H<1>,2|C<3>}	108.6350	0.000	1	110.2873	0.463	12	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|S<1>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|S<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<4>,1|H<1>,2|C<3>}	110.1958	0.292	5	110.2873	0.463	12	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<4>,1|H<1>,2|C<3>}	110.6404	0.556	5	110.2873	0.463	12	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|S<1>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|S<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|H<1>,3|C<3>}	110.6320	0.000	1	110.2873	0.463	12	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Se)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Se<1>,1|C<3>,1|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){1|Se<1>,1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Se){1|C<4>,1|H<1>,2|C<3>}	109.5560	0.645	2	109.5560	0.416	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Co)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Co<6>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Co){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Co<6>,1|H<1>,2|C<3>}	110.5095	0.005	2	110.5095	0.000	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Co)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Co<4>,1|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Co){1|C<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Co<4>,1|H<1>,2|C<3>}	110.1810	0.000	1	110.1810	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Co)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Co<4>,1|C<3>,1|N<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Co){1|C<3>,1|N<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Co<4>,1|H<1>,2|C<3>}	109.8345	0.367	2	109.8345	0.135	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]){1|Cu<4>,1|H<1>,1|N<3>,3|C<3>}	110.0623	0.142	3	110.0623	0.020	3	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]){1|Cu<4>,1|H<1>,1|N<3>,3|C<3>}	110.1210	0.290	2	110.1210	0.084	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<2>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Cu<2>,1|H<1>,2|C<3>}	111.0930	0.000	1	109.8717	1.241	3	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<5>,1|C<3>,1|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu){1|C<3>,1|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Cu<5>,1|H<1>,2|C<3>}	109.6100	0.000	1	109.8717	1.241	3	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<6>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Cu<6>,1|H<1>,2|C<3>}	108.9120	0.000	1	109.8717	1.241	3	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<4>,1|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu){1|C<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Cu<4>,1|H<1>,2|C<3>}	109.9090	0.247	2	109.9203	0.031	3	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<5>,1|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu){1|C<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Cu<5>,1|H<1>,2|C<3>}	109.9430	0.000	1	109.9203	0.031	3	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<4>,1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu){1|C<3>,1|N<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Cu<4>,1|H<1>,2|C<3>}	110.2190	0.000	1	110.2103	0.003	4	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<4>,1|C<3>,1|N<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu){1|C<3>,1|N<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Cu<4>,1|H<1>,2|C<3>}	110.2445	0.018	2	110.2103	0.003	4	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<5>,1|C<3>,1|N<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu){1|C<3>,1|N<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Cu<5>,1|H<1>,2|C<3>}	110.1330	0.000	1	110.2103	0.003	4	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]P)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<4>,1|C<3>,1|P<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu){1|C<3>,1|P<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]P){1|Cu<4>,1|H<1>,2|C<3>}	109.4400	0.143	2	109.4400	0.020	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<3>,1|C<3>,1|S<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Cu){1|C<3>,1|S<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Cu<3>,1|H<1>,2|C<3>}	109.3457	0.821	3	109.3457	0.674	3	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Fe)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Fe<5>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Fe){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Fe<5>,1|H<1>,2|C<3>}	111.4270	0.000	1	111.4270	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Fe)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]P)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Fe<4>,1|C<3>,1|P<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Fe){1|C<3>,1|P<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]P){1|Fe<4>,1|H<1>,2|C<3>}	109.4966	0.129	8	109.4966	0.017	8	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Fe)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Fe<4>,1|C<3>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Fe){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Fe<4>,1|H<1>,2|C<3>}	109.4770	0.000	1	109.4770	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]){2|H<1>,4|C<3>}	110.4490	0.000	1	110.4490	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]){1|N<3>,2|H<1>,3|C<3>}	110.2520	0.000	1	110.2520	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<2>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){2|H<1>,4|C<3>}	109.5645	0.103	2	110.2470	0.456	7	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){2|H<1>,4|C<3>}	110.5200	0.596	5	110.2470	0.456	7	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){2|C<3>,2|H<1>}	111.0070	0.621	2	111.0070	0.385	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){2|C<3>,2|H<1>}	110.5640	0.808	5	110.5640	0.653	5	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,1|N<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	110.8770	0.000	1	110.7911	0.321	38	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<2>,1|O<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,1|N<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	110.6760	0.000	1	110.7911	0.321	38	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<2>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,1|N<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	110.6340	0.000	1	110.7911	0.321	38	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,1|N<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	110.7690	0.587	6	110.7911	0.321	38	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<3>,1|S<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,1|N<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	110.8190	0.000	1	110.7911	0.321	38	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,1|N<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	110.7650	0.619	26	110.7911	0.321	38	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,2|H<1>,2|N<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,1|N<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	111.1850	0.000	1	110.7911	0.321	38	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cl<1>,1|C<3>,1|N<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,1|N<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	111.3680	0.000	1	110.7911	0.321	38	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]P)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|P<2>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,1|P<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]P){2|C<3>,2|H<1>}	109.8730	0.000	1	109.8730	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<3>,1|S<1>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,1|S<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){2|C<3>,2|H<1>}	110.1520	0.000	1	109.9479	0.098	8	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|S<1>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){2|C<3>,2|H<1>}	109.8390	0.659	2	109.9479	0.098	8	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|S<1>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,1|S<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){2|C<3>,2|H<1>}	110.0370	0.000	1	109.9479	0.098	8	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|S<2>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){2|C<3>,2|H<1>}	109.9290	0.242	4	109.9479	0.098	8	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Se)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Se<1>,1|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){1|Se<1>,1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Se){2|C<3>,2|H<1>}	109.6440	0.000	1	109.6440	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<6>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]){1|Ir<6>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	110.4050	0.309	3	110.4050	0.095	3	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<6>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]){1|Ir<6>,1|H<1>,1|S<2>,3|C<3>}	110.2800	0.083	2	110.2800	0.007	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<6>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]){1|Ir<6>,1|H<1>,1|N<3>,3|C<3>}	110.4780	0.000	1	110.4780	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<6>,1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Ir<6>,1|H<1>,4|C<3>}	110.6140	0.000	1	110.3115	0.351	93	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<6>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir){1|C<4>,1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Ir<6>,1|H<1>,4|C<3>}	109.9225	0.110	2	110.3115	0.351	93	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<6>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Ir<6>,1|H<1>,4|C<3>}	110.3121	0.610	86	110.3115	0.351	93	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<7>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Ir<7>,1|H<1>,4|C<3>}	110.4188	0.286	4	110.3115	0.351	93	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<6>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Ir<6>,1|H<1>,2|C<3>}	110.1825	0.620	2	110.1825	0.385	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<6>,1|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir){1|C<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Ir<6>,1|H<1>,2|C<3>}	110.4350	0.000	1	110.4350	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cl<1>,1|Ir<8>,1|C<3>,1|H<1>,1|N<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ir){1|C<3>,1|N<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Ir<8>,1|H<1>,2|C<3>}	110.0220	0.000	1	110.0220	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Mg)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Mg)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|Mg<4>,1|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Mg){1|Mg<4>,1|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Mg){1|Mg<4>,1|H<1>,2|C<3>}	108.4630	0.000	1	108.4630	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Mn)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Mn<6>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Mn){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]){1|Mn<6>,1|H<1>,1|N<3>,3|C<3>}	109.7895	1.323	2	109.7895	1.750	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Mo)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]2)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Mo<9>,1|C<3>,1|N<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Mo){1|C<3>,1|N<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]2){1|Mo<9>,1|H<1>,4|C<3>}	110.6277	0.030	3	110.6277	0.001	3	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ni)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ni<5>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ni){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Ni<5>,1|H<1>,4|C<3>}	109.8290	0.000	1	109.8290	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ni)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ni<6>,1|C<3>,1|N<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ni){1|C<3>,1|N<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Ni<6>,1|H<1>,2|C<3>}	109.6430	0.000	1	109.6430	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ni)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ni<4>,1|C<3>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ni){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Ni<4>,1|H<1>,2|C<3>}	110.0333	0.633	12	110.0428	0.369	14	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ni)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ni<6>,1|C<3>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ni){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Ni<6>,1|H<1>,2|C<3>}	110.0995	0.622	2	110.0428	0.369	14	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]P)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|P<4>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]P){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|H<1>,1|P<4>,2|C<3>}	110.4660	0.209	2	110.4660	0.044	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pd)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pd<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pd){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Pd<4>,1|H<1>,4|C<3>}	110.2695	0.267	4	110.2695	0.071	4	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pd)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pd<4>,1|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pd){1|C<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Pd<4>,1|H<1>,2|C<3>}	110.1975	0.066	2	110.1975	0.004	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pd)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cl<1>,1|Pd<4>,1|C<3>,1|H<1>,1|N<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pd){1|C<3>,1|N<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Pd<4>,1|H<1>,2|C<3>}	110.0095	0.984	2	110.0095	0.967	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pd)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pd<4>,1|C<3>,1|O<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pd){1|C<3>,1|O<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O){1|Pd<4>,1|H<1>,2|C<3>}	110.6350	0.000	1	110.6350	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pd)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pd<4>,1|C<3>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pd){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Pd<4>,1|H<1>,2|C<3>}	109.5989	0.558	11	109.5989	0.312	11	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pt)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pt<6>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pt){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]){1|Pt<6>,1|H<1>,1|N<3>,3|C<3>}	109.1440	0.000	1	109.1440	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pt)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pt<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pt){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Pt<4>,1|H<1>,4|C<3>}	110.6746	0.695	5	110.6746	0.484	5	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pt)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pt<4>,1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pt){1|C<3>,1|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Pt<4>,1|H<1>,2|C<3>}	109.8540	0.000	1	109.6087	0.099	3	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pt)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pt<4>,1|C<3>,1|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pt){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Pt<4>,1|H<1>,2|C<3>}	109.2530	0.000	1	109.6087	0.099	3	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pt)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pt<4>,1|C<3>,1|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pt){1|C<3>,1|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Pt<4>,1|H<1>,2|C<3>}	109.7190	0.000	1	109.6087	0.099	3	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pt)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pt<4>,1|C<3>,1|H<1>,2|N<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pt){1|C<3>,1|N<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Pt<4>,1|H<1>,2|C<3>}	109.9315	0.193	2	109.9315	0.037	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pt)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pt<4>,1|C<3>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pt){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Pt<4>,1|H<1>,2|C<3>}	110.0625	0.532	6	110.0737	0.254	9	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pt)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pt<5>,1|C<3>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Pt){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Pt<5>,1|H<1>,2|C<3>}	110.0960	0.555	3	110.0737	0.254	9	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Re)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Re<6>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Re){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]){1|Re<6>,1|H<1>,1|N<3>,3|C<3>}	110.4818	0.675	4	110.4818	0.456	4	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Re)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Re<6>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Re){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Re<6>,1|H<1>,4|C<3>}	110.6529	0.446	9	110.6529	0.199	9	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Re)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Re<6>,1|C<3>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Re){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Re<6>,1|H<1>,2|C<3>}	110.2430	0.192	2	110.2430	0.037	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Rh)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Rh<8>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Rh){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]){1|Rh<8>,1|H<1>,1|N<3>,3|C<3>}	110.5010	0.000	1	110.5010	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Rh)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Rh<6>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Rh){1|C<4>,1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Rh<6>,1|H<1>,4|C<3>}	110.7920	0.064	2	110.7920	0.004	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ru)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]2)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ru<6>,1|C<3>,1|N<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ru){1|C<3>,1|N<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]2){1|Ru<6>,1|H<1>,1|N<3>,3|C<3>}	110.9520	0.000	1	110.9520	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ru)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ru<9>,1|C<3>,1|N<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ru){1|C<3>,1|N<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Ru<9>,1|H<1>,2|C<3>}	110.3065	0.168	2	110.3065	0.028	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<2>,1|S<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]S){1|C<3>,1|N<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|H<1>,1|S<4>,2|C<3>}	113.1070	0.298	2	112.4633	1.287	3	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<3>,1|S<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]S){1|C<3>,1|N<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|H<1>,1|S<3>,2|C<3>}	111.1760	0.000	1	112.4633	1.287	3	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Sn)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Sn<5>,1|C<3>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Sn){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Sn<5>,1|H<1>,2|C<3>}	109.9630	0.000	1	109.9630	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ti)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ti<8>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ti){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]){1|Ti<8>,1|C<4>,1|H<1>,3|C<3>}	111.0180	0.182	4	111.0180	0.033	4	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Zn)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Zn<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Zn){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Zn<4>,1|H<1>,4|C<3>}	109.7550	0.058	3	109.8707	0.032	7	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Zn)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Zn<5>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Zn){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Zn<5>,1|H<1>,4|C<3>}	109.9575	0.196	4	109.8707	0.032	7	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Zn)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Zn<4>,1|C<3>,1|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Zn){1|C<3>,1|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Zn<4>,1|H<1>,2|C<3>}	109.5455	0.063	2	109.6513	0.087	7	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Zn)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Zn<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Zn){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Zn<4>,1|H<1>,2|C<3>}	109.5005	0.523	2	109.6513	0.087	7	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Zn)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Zn<5>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Zn){2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Zn<5>,1|H<1>,2|C<3>}	109.8223	0.211	3	109.6513	0.087	7	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Zn)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Zn<4>,1|C<3>,1|N<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Zn){1|C<3>,1|N<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Zn<4>,1|H<1>,2|C<3>}	110.2553	0.115	4	110.2553	0.013	4	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]Os)(N[5]C[5]Os)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|Os<5>,1|C<3>,1|C<4>,1|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]Os)(N[5]C[5]Os){1|C<3>,1|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Os<5>,1|H<1>,2|C<3>}	110.4150	0.000	1	110.4150	0.000	1	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]Os)(N[5]C[5]Os)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|Os<5>,1|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]Os)(N[5]C[5]Os){1|C<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Os<5>,1|H<1>,2|C<3>}	110.0635	0.317	2	110.0635	0.101	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]N)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Zn)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]N)(S[5]C[5]){1|Zn<4>,1|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Zn){1|C<3>,1|N<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Zn<4>,1|N<3>,2|C<3>}	110.0430	0.187	2	110.0430	0.035	2	110.3018	0.511	472	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,5]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-3:	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]2)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]P[5])	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|P<2>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]2)(C[6a]C[6a]H){1|C<3>,1|N<3>,1|P<2>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]P[5]){1|H<1>,1|N<3>,3|C<3>}	112.8410	0.000	1	112.8410	0.000	1	112.1910	0.278	4	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,5]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-3:	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5])	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]H){1|C<3>,1|N<2>,2|C<4>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]){1|H<1>,2|C<3>,2|C<4>}	111.5510	0.000	1	111.5510	0.000	1	112.1910	0.278	4	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,5]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-3:	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]Se[5])	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|Se<2>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]H){1|Se<2>,2|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]Se[5]){1|H<1>,4|C<3>}	112.1570	0.000	1	112.1570	0.000	1	112.1910	0.278	4	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,5]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-3:	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]P[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]2)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,1|N<3>,1|P<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]P[5])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]2){1|H<1>,1|P<2>,4|C<3>}	112.2150	0.000	1	112.2150	0.000	1	112.1910	0.278	4	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6]-3:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a]){1|B<4>,1|H<1>,4|C<3>}	110.2560	0.000	1	110.6355	0.061	8	110.6355	0.061	8	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6]-3:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|N<3>,2|C<2>,2|C<3>,2|H<1>}	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a]){1|B<4>,1|H<1>,4|C<3>}	110.6450	0.000	1	110.6355	0.061	8	110.6355	0.061	8	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6]-3:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|N<3>,2|H<1>,4|C<3>}	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a]){1|B<4>,1|H<1>,4|C<3>}	111.0490	0.000	1	110.6355	0.061	8	110.6355	0.061	8	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6]-3:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|O<2>,2|H<1>,4|C<3>}	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a]){1|B<4>,1|H<1>,4|C<3>}	110.6268	0.169	5	110.6355	0.061	8	110.6355	0.061	8	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]F)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]F)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]F)(S[5]C[5,6]){1|B<4>,1|C<3>,1|N<2>,2|F<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]F){1|C<3>,1|N<2>,1|O<2>,4|F<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|B<4>,1|F<1>,3|C<3>}	110.9220	0.000	1	110.9220	0.000	1	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5,6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>,2|O<2>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5,6]){1|B<4>,1|C<2>,1|H<1>,3|C<3>}	111.4220	0.000	1	110.9300	0.202	3	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5,6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|F<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5,6]){1|B<4>,1|H<1>,1|N<2>,3|C<3>}	110.6840	0.201	2	110.9300	0.202	3	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|F<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,1|C<2>,1|H<1>,3|C<3>}	109.7320	0.000	1	110.4409	0.210	26	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|F<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,1|C<2>,1|H<1>,1|N<2>,2|C<3>}	110.6760	0.000	1	110.4409	0.210	26	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|F<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,1|C<2>,1|H<1>,3|C<3>}	110.6760	0.367	7	110.4409	0.210	26	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|F<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,1|H<1>,4|C<3>}	110.1860	0.918	2	110.4409	0.210	26	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|F<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,2|H<1>,3|C<3>}	110.5890	0.313	7	110.4409	0.210	26	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|F<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,1|H<1>,4|C<3>}	110.2350	0.258	3	110.4409	0.210	26	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|F<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,2|H<1>,3|C<3>}	110.0335	0.145	2	110.4409	0.210	26	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|O<2>,2|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,1|H<1>,4|C<3>}	110.1425	0.947	2	110.4409	0.210	26	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|O<2>,2|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,2|H<1>,3|C<3>}	110.7710	0.000	1	110.4409	0.210	26	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|F<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|B<4>,1|H<1>,3|C<3>}	110.2550	0.000	1	110.2942	0.176	13	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|O<2>,2|F<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|B<4>,1|H<1>,3|C<3>}	110.4480	0.000	1	110.2942	0.176	13	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,1|C<3>,1|F<1>,1|H<1>,1|N<2>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|O<2>,2|F<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|B<4>,1|H<1>,3|C<3>}	110.0390	0.000	1	110.2942	0.176	13	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|O<2>,2|F<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|B<4>,1|H<1>,3|C<3>}	110.3290	0.000	1	110.2942	0.176	13	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,1|C<3>,1|N<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|O<2>,2|F<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|B<4>,1|H<1>,3|C<3>}	109.8020	0.000	1	110.2942	0.176	13	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,1|H<1>,1|N<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|O<2>,2|F<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|B<4>,1|H<1>,3|C<3>}	110.3508	0.586	6	110.2942	0.176	13	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|Br<1>,1|B<4>,1|C<3>,1|H<1>,1|N<2>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|O<2>,2|F<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|B<4>,1|H<1>,3|C<3>}	110.3400	0.000	1	110.2942	0.176	13	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|Cl<1>,1|B<4>,1|C<3>,1|H<1>,1|N<2>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|O<2>,2|F<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|B<4>,1|H<1>,3|C<3>}	110.5070	0.000	1	110.2942	0.176	13	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]S[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<3>,1|C<3>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|C<3>,1|S<2>,2|H<1>,2|N<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]S[6]){1|B<3>,1|H<1>,3|C<3>}	111.3490	0.776	2	111.3577	0.264	4	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]S[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,1|C<3>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]B[6])(C[6a]C[6a]H){1|C<3>,1|S<2>,2|N<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]S[6]){1|B<4>,1|H<1>,3|C<3>}	111.3665	0.435	2	111.3577	0.264	4	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H){1|C<4>,2|C<3>,4|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|H<1>,2|C<4>,3|C<3>}	111.2560	0.000	1	112.1060	1.445	2	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|C<4>,1|H<1>,4|C<3>}	112.9560	0.000	1	112.1060	1.445	2	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|H<1>,2|C<3>,2|C<4>}	113.3430	0.000	1	111.6917	0.765	11	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|H<1>,2|C<3>,2|C<4>}	111.2930	0.000	1	111.6917	0.765	11	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|C<4>,1|H<1>,3|C<3>}	111.1655	0.083	2	111.6917	0.765	11	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H){1|N<2>,3|C<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|C<4>,1|H<1>,3|C<3>}	111.2030	0.000	1	111.6917	0.765	11	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|H<1>,2|C<4>,3|C<3>}	112.0250	0.000	1	111.6917	0.765	11	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H){1|N<2>,2|C<3>,4|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|C<4>,1|H<1>,3|C<3>}	110.6655	0.098	2	111.6917	0.765	11	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|N<2>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|C<4>,1|H<1>,3|C<3>}	112.5860	0.298	2	111.6917	0.765	11	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|N<2>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|C<4>,1|H<1>,3|C<3>}	111.9110	0.000	1	111.6917	0.765	11	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]O[6])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5,6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|O<2>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,6]C[5,6]O[6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5,6]){1|H<1>,1|O<2>,4|C<3>}	110.7440	1.987	2	110.7440	3.948	2	110.7861	0.685	62	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(N[5]B[6]C[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|B<3>,1|C<3>,1|S<1>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5]B[6]C[5])(C[6a]C[6a]H){1|C<3>,1|S<1>,2|H<1>,2|N<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<3>,1|H<1>,2|C<3>}	109.8550	0.397	2	109.9837	0.129	3	110.3790	0.711	4	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(N[5]B[6]C[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|B<4>,1|C<3>,1|S<1>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5]B[6]C[5])(C[6a]C[6a]H){1|C<3>,1|S<1>,2|N<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<4>,1|H<1>,2|C<3>}	110.2410	0.000	1	109.9837	0.129	3	110.3790	0.711	4	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(N[5]C[5a]C[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|N<2>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,2|H<1>,2|N<2>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|H<1>,3|C<3>}	111.5650	0.000	1	111.5650	0.000	1	110.3790	0.711	4	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[6a,6a]-3:C[5,6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a,6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a,6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|H<1>,3|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(N[5]C[5]H){2|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){2|C<3>,2|H<1>}	110.3480	0.000	1	110.3480	0.000	1	109.9890	0.258	2	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[6a,6a]-3:C[5,6a]-3:N[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a,6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(N[5]C[5]Zn)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5])	C[5,6a](C[5,6a]C[6a,6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Zn<4>,1|H<1>,3|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(N[5]C[5]Zn){2|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]){1|Zn<4>,1|H<1>,1|N<3>,3|C<3>}	109.6300	0.000	1	109.6300	0.000	1	109.9890	0.258	2	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	C[5,5a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,5a]C[6a])(C[6a]C[6a]H)(S[5]C[5,5a])	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,5a]C[6a])(C[6a]C[6a]H)(S[5]C[5,5a]){1|N<2>,2|C<3>,2|H<1>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	S[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,4|C<3>}	112.7590	0.286	2	112.9663	0.170	3	112.9663	0.170	3	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	C[5,5a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,5a]C[6a])(C[6a]C[6a]H)(S[5]C[5,5a])	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,5a]C[6a])(C[6a]C[6a]H)(S[5]C[5,5a]){1|N<2>,2|C<3>,2|H<1>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){2|C<3>,2|H<1>,2|N<2>}	S[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	113.3810	0.000	1	112.9663	0.170	3	112.9663	0.170	3	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:C[5,6a]-3:C[6a]-3:	C[5,6]-3:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](N[5,6]B[5,6]C[5,6])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	C[5,6a](N[5,6]B[5,6]C[5,6])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|O<2>,2|H<1>,4|C<3>}	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a]){1|B<4>,1|H<1>,4|C<3>}	110.6380	0.000	1	110.6380	0.000	1	110.6380	0.000	1	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](N[5,6]C[5,6]Nb[6])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|Nb<6>,2|C<3>,2|H<1>}	C[5,6a](N[5,6]C[5,6]Nb[6])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){2|C<3>,2|H<1>,5|O<2>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|Nb<6>,2|H<1>,3|C<3>}	110.0970	0.000	1	110.0970	0.000	1	110.8700	1.195	2	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](N[5,6]C[6,6a]C[5,6])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5,6a](N[5,6]C[6,6a]C[5,6])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|C<4>,1|H<1>,3|C<3>}	111.6430	0.000	1	111.6430	0.000	1	110.8700	1.195	2	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[6a]C[6a]H)(S[5]C[5,6a])	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]N[5,6a])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[6a]C[6a]H)(S[5]C[5,6a]){2|H<1>,3|C<3>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]N[5,6a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,5|C<3>}	111.5680	0.000	1	111.5680	0.000	1	111.5680	0.000	1	110.5227	1.065	581	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-4:	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(C[5,6]C[5,6]2)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[6a]S[5])(C[5,6]C[5,6]2)(C[6a]C[6a]H){2|C<3>,2|H<1>,3|C<4>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	114.8630	0.379	4	114.6918	0.160	6	114.6918	0.160	6	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-4:	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(C[5,6]C[5,6]2)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){2|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[5,6]C[5,6]2)(C[6a]C[6a]H){2|C<3>,2|H<1>,3|C<4>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	114.3495	0.139	2	114.6918	0.160	6	114.6918	0.160	6	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-4:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5,5]O)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]2)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5,5]O)(C[6a]C[6a]H){1|C<3>,1|H<1>,3|C<4>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]2){1|C<4>,1|N<3>,1|O<1>,2|H<1>,5|C<3>}	114.8170	0.313	2	114.6844	0.099	7	114.7030	0.140	11	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-4:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5,5]O)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]2)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5,5]O)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]2){1|C<4>,1|N<3>,1|O<1>,2|H<1>,5|C<3>}	114.4447	0.267	3	114.6844	0.099	7	114.7030	0.140	11	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-4:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5,5]O)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]2)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5,5]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]2){1|C<4>,1|H<1>,1|O<1>,6|C<3>}	114.9115	0.210	2	114.6844	0.099	7	114.7030	0.140	11	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-4:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5,5]O)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]C[5]2)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5,5]O)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]C[5]2){1|N<3>,1|O<1>,2|C<4>,3|C<3>,3|H<1>}	114.3840	0.000	1	114.3840	0.000	1	114.7030	0.140	11	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-4:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5,5]O)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2O[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5,5]O)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2O[5]){1|N<2>,1|O<1>,2|H<1>,4|C<3>}	114.8527	0.561	3	114.8527	0.315	3	114.7030	0.140	11	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-4:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5,6]O)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5,6]O)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2){1|O<1>,2|C<4>,3|H<1>,4|C<3>}	114.5560	0.000	1	114.5560	0.000	1	114.5560	0.000	1	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<1>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]O){2|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC){1|H<1>,1|O<1>,2|C<3>}	117.3560	0.000	1	117.3560	0.000	1	117.3560	0.000	1	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5,5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5,5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5,5]){2|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5,5]C){1|C<4>,2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5]){1|H<1>,1|N<3>,2|C<4>,5|C<3>}	111.1680	0.000	1	111.1680	0.000	1	111.1680	0.000	1	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5,6]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5,6]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5,6]C){1|O<2>,2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6]){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	110.8855	0.521	2	110.8855	0.272	2	111.0373	0.253	4	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5,6]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5,6]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5,6]H){1|Cl<1>,1|C<3>,1|H<1>,2|C<4>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5]){2|C<3>,2|C<4>,6|H<1>}	111.1890	0.628	2	111.1890	0.394	2	111.0373	0.253	4	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(N[5]C[5]Tb)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]TbS)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5]){1|Tb<12>,1|C<3>,1|S<2>,2|F<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(N[5]C[5]Tb){1|C<3>,1|S<2>,2|F<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]TbS){1|F<1>,2|C<3>}	110.1095	0.156	4	110.1095	0.024	4	110.5030	1.235	31	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(N[5]C[5]Yb)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]YbS)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5]){1|Yb<12>,1|C<3>,1|S<2>,2|F<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(N[5]C[5]Yb){1|C<3>,1|S<2>,2|F<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]YbS){1|F<1>,2|C<3>}	110.2026	0.906	8	110.2026	0.821	8	110.5030	1.235	31	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]B)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|B<3>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]B){2|C<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H){1|B<3>,1|H<1>,4|C<3>}	112.8450	0.938	2	112.8450	0.879	2	110.5030	1.235	31	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]B)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|B<3>,1|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]B){1|C<3>,2|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC){1|B<3>,1|H<1>,2|C<3>}	111.2750	0.000	1	111.2750	0.000	1	110.5030	1.235	31	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<4>,2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	110.6070	0.000	1	110.6070	0.000	1	110.5030	1.235	31	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]C){2|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C){1|H<1>,5|C<3>}	112.2810	0.000	1	112.2810	0.000	1	110.5030	1.235	31	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){2|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2N[5]){2|C<3>,2|H<1>,2|N<2>,2|S<2>}	109.8650	0.000	1	109.8650	0.000	1	110.5030	1.235	31	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,2|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC){2|C<3>,2|H<1>}	111.0750	0.000	1	111.0750	0.000	1	110.5030	1.235	31	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]La)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]LaS)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|La<14>,1|C<3>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]La){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]LaS){1|H<1>,2|C<3>}	109.3867	0.337	3	109.3867	0.113	3	110.5030	1.235	31	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ru)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]RuS)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ru<8>,1|C<3>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ru){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]RuS){1|H<1>,2|C<3>}	110.2010	0.000	1	110.2010	0.000	1	110.5030	1.235	31	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|S<4>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]S){2|C<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH){1|H<1>,1|S<4>,2|C<3>}	113.0160	0.000	1	113.0160	0.000	1	110.5030	1.235	31	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ta)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]TaS)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ta<11>,1|C<3>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Ta){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]TaS){1|H<1>,2|C<3>}	110.7480	0.000	1	110.7480	0.000	1	110.5030	1.235	31	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]U)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]SU)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|U<14>,1|C<3>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]U){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]SU){1|H<1>,2|C<3>}	109.9353	0.277	3	109.8498	0.056	5	110.5030	1.235	31	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]U)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]SU)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|U<16>,1|C<3>,1|S<2>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]U){1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]SU){1|H<1>,2|C<3>}	109.7215	0.128	2	109.8498	0.056	5	110.5030	1.235	31	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Yb)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]YbO)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Yb<14>,1|C<3>,1|O<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]Yb){1|C<3>,1|O<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]YbO){1|H<1>,2|C<3>}	111.3680	0.000	1	111.3680	0.000	1	110.5030	1.235	31	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:P[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]P[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]P[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(P[5]C[6a]N[5]Se)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]P[5]){1|Se<1>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]P[5]H){1|Se<1>,2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(P[5]C[6a]N[5]Se){2|H<1>,4|C<3>}	115.3320	0.000	1	115.3320	0.000	1	115.3320	0.000	1	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:Si[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]Si[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]Si[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(Si[5]N[5]CS)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]Si[5]){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]Si[5]C){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(Si[5]N[5]CS){1|C<4>,1|H<1>,2|C<3>}	116.5830	0.000	1	116.5830	0.000	1	116.7220	0.039	2	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:Si[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]Si[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]Si[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(Si[5]N[5]SeC)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]Si[5]){1|Se<2>,1|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]Si[5]C){1|Se<2>,1|C<3>,1|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(Si[5]N[5]SeC){1|C<4>,1|H<1>,2|C<3>}	116.8610	0.000	1	116.8610	0.000	1	116.7220	0.039	2	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,5]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-4:	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]H)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]H){2|C<4>,2|H<1>,3|C<3>}	112.3195	0.313	2	112.3195	0.098	2	112.3195	0.098	2	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-3:	C[5,6a]-3:B[5]-4:	C[5,6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[6a]S[5])(S[5]B[5])	C[5,6a](C[5,6a]C[5a,6a]S[5])(C[6a]C[6a]H)(S[5]B[5]C)	S[5](C[5,6a]C[5a,6a]C[5,6a])(B[5]S[5]Br2)	C[5,6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[6a]S[5])(S[5]B[5]){2|Br<1>,1|B<3>,1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5,6a](C[5,6a]C[5a,6a]S[5])(C[6a]C[6a]H)(S[5]B[5]C){2|Br<1>,1|C<3>,1|H<1>,1|S<2>}	S[5](C[5,6a]C[5a,6a]C[5,6a])(B[5]S[5]Br2){1|C<4>,1|S<2>,2|C<3>}	120.4360	0.000	1	120.4360	0.000	1	120.4360	0.000	1	112.4026	6.504	61	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	4:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,5]-3:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,5]C[5,5]C[5])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](C[5,5]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<4>,2|C<3>,3|H<1>}	C[5,6a](C[5,5]C[5,5]C[5])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|Cl<1>,1|C<3>,2|C<4>,3|H<1>}	S[5](C[5,5]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a]){1|C<4>,2|H<1>,4|C<3>}	114.0630	0.000	1	114.0630	0.000	1	114.0630	0.000	1	112.0509	0.656	18	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	4:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,5]-4:C[5,6a]-3:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5,5]H)	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5,5]){3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5,5]H){1|Cl<1>,1|H<1>,3|C<3>}	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a]){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	110.9430	0.047	2	110.9430	0.002	2	110.9430	0.002	2	112.0509	0.656	18	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	4:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,5]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]H)	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a]){1|H<1>,2|C<4>,4|C<3>}	111.6933	0.277	4	111.6453	0.083	7	112.0645	0.331	15	112.0509	0.656	18	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	4:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,5]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]H)	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a]){1|H<1>,3|C<3>,3|C<4>}	111.3795	0.011	2	111.6453	0.083	7	112.0645	0.331	15	112.0509	0.656	18	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	4:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,5]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]H)	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a]){2|C<4>,2|H<1>,3|C<3>}	111.9850	0.000	1	111.6453	0.083	7	112.0645	0.331	15	112.0509	0.656	18	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	4:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,5]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]H)	S[5](C[5,5]C[5,6]N[5,5]H)(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	S[5](C[5,5]C[5,6]N[5,5]H)(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	112.8392	0.154	4	112.8392	0.024	4	112.0645	0.331	15	112.0509	0.656	18	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	4:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5,5]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]H)	S[5](C[5,5]N[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){2|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]H){2|C<4>,3|C<3>,3|H<1>}	S[5](C[5,5]N[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a]){2|C<4>,2|H<1>,5|C<3>}	112.0235	0.381	4	112.0235	0.145	4	112.0645	0.331	15	112.0509	0.656	18	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	5:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,5]-3:C[5,6a]-3:C[6a]-3:	Si[5,5]-5:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]Si[5,5])	C[5,6a](N[5,5]Si[5,5]C[5])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](Si[5,5]N[5,5]N[5,6]CO)(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]Si[5,5]){1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,6a](N[5,5]Si[5,5]C[5])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,4|H<1>}	S[5](Si[5,5]N[5,5]N[5,6]CO)(C[5,6a]C[5,6a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	116.7730	0.000	1	116.7730	0.000	1	116.0581	0.197	7	116.0581	0.197	7	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	5:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,5]-3:C[5,6a]-3:C[6a]-3:	Si[5,5]-5:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]Si[5,5])	C[5,6a](N[5,5]Si[5,5]C[5])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](Si[5,5]N[5,5]N[5,6]C[6a]Br)(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]Si[5,5]){1|Br<1>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5,6a](N[5,5]Si[5,5]C[5])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|Br<1>,1|N<3>,3|C<3>,4|H<1>}	S[5](Si[5,5]N[5,5]N[5,6]C[6a]Br)(C[5,6a]C[5,6a]C[6a]){1|C<4>,1|H<1>,6|C<3>}	115.5950	0.000	1	115.5950	0.000	1	116.0581	0.197	7	116.0581	0.197	7	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	5:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,5]-3:C[5,6a]-3:C[6a]-3:	Si[5,5]-5:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]Si[5,5])	C[5,6a](N[5,5]Si[5,5]C[5])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](Si[5,5]N[5,5]N[5,6]C[6a]Cl)(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]Si[5,5]){1|Cl<1>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5,6a](N[5,5]Si[5,5]C[5])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|Cl<1>,1|N<3>,3|C<3>,4|H<1>}	S[5](Si[5,5]N[5,5]N[5,6]C[6a]Cl)(C[5,6a]C[5,6a]C[6a]){1|C<4>,1|H<1>,6|C<3>}	115.8530	0.574	2	115.8530	0.330	2	116.0581	0.197	7	116.0581	0.197	7	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	5:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,5]-3:C[5,6a]-3:C[6a]-3:	Si[5,5]-5:C[5,6a]-3:	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]Si[5,5])	C[5,6a](N[5,5]Si[5,5]C[5])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](Si[5,5]N[5,5]N[5,6]C[6a]N)(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]Si[5,5]){1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5,6a](N[5,5]Si[5,5]C[5])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|N<2>,1|N<3>,3|C<3>,4|H<1>}	S[5](Si[5,5]N[5,5]N[5,6]C[6a]N)(C[5,6a]C[5,6a]C[6a]){1|C<4>,1|H<1>,6|C<3>}	116.1110	0.130	3	116.1110	0.017	3	116.0581	0.197	7	116.0581	0.197	7	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:4:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:O[5]-2:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(S[5]O[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]O[5]CC)	S[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(S[5]O[5]){1|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,1|C<4>,1|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5]){2|C<3>,3|C<4>}	118.8365	0.395	2	118.8365	0.156	2	118.8365	0.156	2	118.8365	0.156	2	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:4:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]2C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]2C){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O){1|H<1>,2|C<3>,2|C<4>}	114.2090	0.000	1	114.2090	0.000	1	113.6128	0.690	5	113.1588	1.789	6	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:4:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]CC)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]CC){1|C<3>,1|O<1>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O){1|H<1>,2|C<3>,2|C<4>}	113.0323	0.205	3	113.0323	0.042	3	113.6128	0.690	5	113.1588	1.789	6	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:4:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]HH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,4|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]HH){1|C<3>,1|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C){2|C<3>,3|H<1>}	114.7580	0.000	1	114.7580	0.000	1	113.6128	0.690	5	113.1588	1.789	6	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:4:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:N[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]CH)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]CH){1|C<3>,1|S<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S){1|C<4>,2|C<3>,2|H<1>}	110.8890	0.000	1	110.8890	0.000	1	110.8890	0.000	1	113.1588	1.789	6	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:4:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]CO)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<2>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]CO){1|C<4>,2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH){1|H<1>,1|O<2>,3|C<3>}	114.1470	0.000	1	114.1470	0.000	1	113.3767	0.620	3	113.7373	0.934	4	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:4:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]HH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]HH){2|C<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH){2|C<3>,3|H<1>}	113.4100	0.000	1	113.4100	0.000	1	113.3767	0.620	3	113.7373	0.934	4	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:4:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]HH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,6|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]HH){1|C<2>,1|C<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH){2|C<3>,3|H<1>}	112.5730	0.000	1	112.5730	0.000	1	113.3767	0.620	3	113.7373	0.934	4	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:4:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6a]N[6a])(S[5]C[5])	C[5,6a](C[6a,6a]C[6a,6a]2)(C[5,6a]C[6a]S[5])(C[5]C[5]HH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6a]N[6a])(S[5]C[5]){4|C<3>,4|H<1>}	C[5,6a](C[6a,6a]C[6a,6a]2)(C[5,6a]C[6a]S[5])(C[5]C[5]HH){1|N<2>,2|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH){1|N<2>,2|C<3>,2|H<1>}	114.8190	0.000	1	114.8190	0.000	1	114.8190	0.000	1	113.7373	0.934	4	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:4:3:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5,6a]-3:N[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[6a]N[5]H)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]){1|S<4>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[6a]N[5]H)(C[6a]C[6a]H){1|S<4>,2|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S){2|H<1>,3|C<3>}	111.3920	0.000	1	111.3920	0.000	1	111.3920	0.000	1	111.3920	0.000	1	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:4:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6]-4:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5,6]HH)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]N[6])	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,6]){1|N<3>,2|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5,6]HH)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]N[6]){1|N<3>,1|O<1>,3|C<3>,4|H<1>}	113.7520	0.000	1	113.7520	0.000	1	113.7520	0.000	1	117.3613	10.044	3	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:4:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(P[5]C[6a]2C[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]CN)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(P[5]C[6a]2C[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|H<1>,5|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]CN){1|H<1>,4|C<3>}	119.6890	0.000	1	119.6890	0.000	1	119.6890	0.000	1	117.3613	10.044	3	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:4:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:Si[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]Si[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](C[5,6a]C[6a]S[5])(Si[5]C[5]CC)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]Si[5]H)	C[5,6a](C[5,6a]C[6a]Si[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(Si[5]C[5]CC)(C[6a]C[6a]H){2|C<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]Si[5]H){1|H<1>,2|C<4>,4|C<3>}	118.6430	0.000	1	118.6430	0.000	1	118.6430	0.000	1	117.3613	10.044	3	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	3:4:3:	4:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,6a]C[6a]S[5])(C[5,5]C[5,5]2H)(C[6a]C[6a]H)	S[5](C[5,5]C[5,5]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[5,5]C[5,5]2H)(C[6a]C[6a]H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	S[5](C[5,5]C[5,5]C[6a]N[5])(C[5,6a]C[5,6a]C[6a]){2|H<1>,3|C<4>,4|C<3>}	113.4870	0.000	1	113.4870	0.000	1	113.4870	0.000	1	113.4870	0.000	1	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	4:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[4,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[4,5]-4:	C[5,6a](C[5,6a]C[4,5]C[6a])(C[6a]C[6a]H)(S[5]C[4,5])	C[5,6a](C[4,5]C[4,5]2C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2H)	C[5,6a](C[5,6a]C[4,5]C[6a])(C[6a]C[6a]H)(S[5]C[4,5]){2|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[4,5]C[4,5]2C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|Cl<1>,1|C<4>,3|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2H){1|Cl<1>,1|C<4>,1|H<1>,4|C<3>}	114.1770	0.000	1	114.1770	0.000	1	114.1770	0.000	1	118.1656	27.087	20	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	4:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-4:	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]C)(S[5]C[5,5])	C[5,6a](C[5,5]C[5,5]C[5]Fe)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]Fe)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]C)(S[5]C[5,5]){1|Fe<10>,1|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,5]C[5,5]C[5]Fe)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<3>,2|H<1>,3|C<4>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]Fe){1|H<1>,2|C<3>,3|C<4>}	114.0235	0.090	2	114.0235	0.008	2	114.3451	0.135	9	118.1656	27.087	20	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	4:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-4:	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,5]C[5,5]C[5]N)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|C<4>,1|N<3>,4|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H){1|C<4>,2|C<3>,2|N<3>,3|H<1>}	114.2450	0.000	1	114.2450	0.000	1	114.3451	0.135	9	118.1656	27.087	20	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	4:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-4:	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H){1|C<4>,1|H<1>,1|N<3>,2|O<2>,3|C<3>}	113.9580	0.000	1	114.4690	0.152	6	114.3451	0.135	9	118.1656	27.087	20	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	4:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-4:	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|O<2>,3|C<3>,3|H<1>}	C[5,6a](C[5,5]C[5,5]C[5]O)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	114.5712	0.335	5	114.4690	0.152	6	114.3451	0.135	9	118.1656	27.087	20	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	4:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-4:	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]Br)(S[5]C[5,6])	C[5,6a](C[5,6]C[5,6]C[6]C)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]Br)(S[5]C[5,6]){2|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,6]C[5,6]C[6]C)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|Br<1>,1|C<4>,2|C<3>,4|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H){1|Br<1>,1|O<1>,2|C<3>,3|C<4>}	113.8160	0.000	1	113.8160	0.000	1	113.4890	0.214	2	118.1656	27.087	20	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	4:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-4:	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]C)(S[5]C[5,6])	C[5,6a](C[5,6]C[5,6]C[6]C)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]C)(S[5]C[5,6]){2|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,6]C[5,6]C[6]C)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H){1|O<1>,2|C<3>,4|C<4>}	113.1620	0.000	1	113.1620	0.000	1	113.4890	0.214	2	118.1656	27.087	20	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	4:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	P[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:Ga[5,5]-4:	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(S[5]Ga[5,5])	C[5,6a](P[5,5]C[5,6a]Ga[5,5]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]P[5,5]S[5]C)	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(S[5]Ga[5,5]){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	C[5,6a](P[5,5]C[5,6a]Ga[5,5]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<4>,1|S<2>,2|H<1>,5|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]P[5,5]S[5]C){1|H<1>,5|C<3>}	124.9533	0.339	6	124.9533	0.115	6	124.9447	0.096	7	118.1656	27.087	20	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	4:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	P[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:Ga[5,5]-4:	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(S[5]Ga[5,5])	C[5,6a](P[5,5]C[5,6a]Ga[5,5]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]P[5,5]S[5]S)	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(S[5]Ga[5,5]){2|H<1>,2|S<2>,3|C<3>}	C[5,6a](P[5,5]C[5,6a]Ga[5,5]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){2|H<1>,2|S<2>,5|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]P[5,5]S[5]S){1|H<1>,5|C<3>}	124.8930	0.000	1	124.8930	0.000	1	124.9447	0.096	7	118.1656	27.087	20	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	4:3:3:	3:4:	C[5,6a]-3:C[6a]-3:S[5]-2:	P[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-4:	C[5,6a](C[5,6a]P[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6a](P[5,6]C[5,6]C[6]S)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]P[5,6]C[6]H)	C[5,6a](C[5,6a]P[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<3>,1|S<1>,2|C<4>,3|H<1>}	C[5,6a](P[5,6]C[5,6]C[6]S)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<4>,2|C<3>,5|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]P[5,6]C[6]H){1|C<4>,1|S<1>,3|C<3>,3|H<1>}	118.4380	0.000	1	118.4380	0.000	1	118.4380	0.000	1	118.1656	27.087	20	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	4:3:3:	4:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,6a](C[5,5]C[5,5]S[5]H)(C[5,6a]C[6a]S[5])(C[6a]C[6a]Br)	S[5](C[5,5]C[5,6a]C[5,5]H)(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|Br<1>,1|S<2>,2|C<3>,3|H<1>}	C[5,6a](C[5,5]C[5,5]S[5]H)(C[5,6a]C[6a]S[5])(C[6a]C[6a]Br){3|C<3>,3|H<1>}	S[5](C[5,5]C[5,6a]C[5,5]H)(C[5,6a]C[5,6a]C[6a]){1|S<2>,2|H<1>,4|C<3>}	114.1550	0.000	1	114.1550	0.000	1	114.1550	0.000	1	114.1550	0.000	1	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	4:3:3:	6:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	P[5,5]-4:C[5,6a]-3:C[6a]-3:	Ge[4x5]-6:C[5,6a]-3:	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(S[5]Ge[4x5])	C[5,6a](P[5,5]C[5,6a]Ge[4x5]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](Ge[4x5]P[5,5]2S[5]3)(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(S[5]Ge[4x5]){1|P<4>,2|H<1>,3|C<3>,3|S<2>}	C[5,6a](P[5,5]C[5,6a]Ge[4x5]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|P<4>,2|H<1>,3|S<2>,5|C<3>}	S[5](Ge[4x5]P[5,5]2S[5]3)(C[5,6a]C[5,6a]C[6a]){10|C<3>,1|H<1>}	123.0995	1.838	4	123.0995	3.380	4	123.0995	3.380	4	123.4415	1.880	8	112.7212	9.894	1084	113.4835	11.243	1337
727	727	891	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[5]	3:3:2:	4:3:3:	6:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	P[5,5]-4:C[5,6a]-3:C[6a]-3:	In[4x5]-6:C[5,6a]-3:	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(S[5]In[4x5])	C[5,6a](P[5,5]C[5,6a]In[4x5]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	S[5](In[4x5]P[5,5]2S[5]3)(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(S[5]In[4x5]){1|P<4>,2|H<1>,3|C<3>,3|S<2>}	C[5,6a](P[5,5]C[5,6a]In[4x5]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|P<4>,2|H<1>,3|S<2>,5|C<3>}	S[5](In[4x5]P[5,5]2S[5]3)(C[5,6a]C[5,6a]C[6a]){10|C<3>,1|H<1>}	123.7835	0.834	4	123.7835	0.695	4	123.7835	0.695	4	123.4415	1.880	8	112.7212	9.894	1084	113.4835	11.243	1337