727	181	940	0:SP2_SP-NON_SP2	C[5a]	S[5a]	P	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:P-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	P(C[5a]N[5a]S[5a])(C[5]N[5]S[5])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[5]){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|H<1>,2|C<3>}	P(C[5a]N[5a]S[5a])(C[5]N[5]S[5])	118.6770	0.000	1	118.6770	0.000	1	118.6770	0.000	1	118.6770	0.000	1	122.4435	28.373	2	122.4435	28.373	2
727	181	940	0:SP2_SP-NON_SP2	C[5a]	S[5a]	P	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:P-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a])	S[5a](C[5a]C[5a]C)(C[5a]C[5a]P)	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]P){2|H<1>}	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	126.2100	0.000	1	126.2100	0.000	1	126.2100	0.000	1	126.2100	0.000	1	122.4435	28.373	2	122.4435	28.373	2
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(S[5a]N[5a])(NN)	S[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(NC[5a])	C[5a](N[5a]C[5a])(S[5a]N[5a])(NN){1|C<4>}	S[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|C<4>}	N(C[5a]N[5a]S[5a])(NC[5a])	128.1615	0.101	2	128.1615	0.010	2	128.1615	0.010	2	128.1615	0.010	2	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:1:	N[5a]-2:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(H)	120.5330	0.000	1	120.5330	0.000	1	120.5330	0.000	1	121.9872	1.675	6	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:1:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NH)	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NH){1|Br<1>,1|C<3>}	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(H)	121.8320	0.000	1	121.8320	0.000	1	122.2780	1.459	5	121.9872	1.675	6	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:1:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(H)	123.2710	0.000	1	123.2710	0.000	1	122.2780	1.459	5	121.9872	1.675	6	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:1:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NH){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)	122.9225	0.670	2	122.9225	0.448	2	122.2780	1.459	5	121.9872	1.675	6	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:1:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	N(C[5a]N[5a]S[5a])(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NH){1|H<1>,1|O<1>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O){1|H<1>}	N(C[5a]N[5a]S[5a])(H)	120.4420	0.000	1	120.4420	0.000	1	122.2780	1.459	5	121.9872	1.675	6	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NN){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NC[5a])	121.8685	0.397	2	121.8685	0.157	2	121.8685	0.157	2	123.8230	2.448	20	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(NC[5a])	122.4200	0.000	1	122.4200	0.000	1	124.0402	2.228	18	123.8230	2.448	20	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[6])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(NC[6])	123.7210	0.000	1	123.7210	0.000	1	124.0402	2.228	18	123.8230	2.448	20	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[6a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN){2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){3|C<3>}	N(C[5a]N[5a]S[5a])(NC[6a])	123.6810	0.000	1	123.6810	0.000	1	124.0402	2.228	18	123.8230	2.448	20	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(NC[5a])	123.3500	0.008	2	123.6905	0.190	4	124.0402	2.228	18	123.8230	2.448	20	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(NC[5a])	124.0310	0.327	2	123.6905	0.190	4	124.0402	2.228	18	123.8230	2.448	20	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[6a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(NC[6a])	123.3430	0.000	1	124.5543	1.109	3	124.0402	2.228	18	123.8230	2.448	20	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[6a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(NC[6a])	125.1600	0.132	2	124.5543	1.109	3	124.0402	2.228	18	123.8230	2.448	20	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN){1|C<4>,1|N<2>}	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(NC)	124.6565	1.018	2	124.6565	1.035	2	124.0402	2.228	18	123.8230	2.448	20	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[5a])	124.7690	0.000	1	124.7690	0.000	1	124.0402	2.228	18	123.8230	2.448	20	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NN)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NN)	128.0190	0.000	1	128.0190	0.000	1	124.0402	2.228	18	123.8230	2.448	20	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN){1|H<1>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[5a])	124.0550	0.000	1	124.0550	0.000	1	124.0402	2.228	18	123.8230	2.448	20	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(NC[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN){1|S<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(NC[5a])	123.9245	0.135	2	123.9245	0.018	2	124.0402	2.228	18	123.8230	2.448	20	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]N[5a]N[6])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN){1|N<3>}	S[5a](C[5a]N[5a]N[6])(C[5a]N[5a]N){2|C<4>}	N(C[5a]N[5a]S[5a])(NC)	120.4710	0.000	1	120.4710	0.000	1	124.0402	2.228	18	123.8230	2.448	20	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(NC)	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CCN)	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(NC){1|C<3>,1|C<4>}	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]N[5a]N){1|C<3>,1|O<2>,2|C<4>}	N(C[5a]N[5a]S[5a])(CCN)	118.6200	0.000	1	118.6200	0.000	1	118.6200	0.000	1	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[5a]H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[5a]H)	115.2200	0.000	1	115.2200	0.000	1	118.0728	11.998	17	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]H)	119.0444	3.409	13	119.0444	11.619	13	118.0728	11.998	17	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]N)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]N)	115.1900	0.000	1	115.1900	0.000	1	118.0728	11.998	17	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNN)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CNN)	114.6255	0.216	2	114.6255	0.047	2	118.0728	11.998	17	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[5]N[5]2)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5]){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(C[5]N[5]2)	115.3885	0.371	2	115.3885	0.138	2	115.3885	0.138	2	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5a]){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])2	119.7240	5.221	3	119.7240	27.256	3	119.7240	27.256	3	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[5a]H)	121.1620	5.293	2	121.1620	28.020	2	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6a]H)	119.0207	2.562	6	118.5566	4.639	9	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){2|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CC[6a]H)	117.6283	0.454	3	118.5566	4.639	9	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNN)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CNN)	117.3190	0.000	1	117.3190	0.000	1	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CNO)	118.9120	0.000	1	118.9120	0.000	1	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CCO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CCO)	122.3820	0.000	1	122.3820	0.000	1	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]H)	116.9670	0.987	3	117.3468	0.804	5	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6a]H)	117.9165	0.432	2	117.3468	0.804	5	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6a]N)	116.8920	0.000	1	116.8920	0.000	1	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNN)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CNN)	117.3180	1.032	2	117.3180	1.066	2	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNS)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CNS)	132.3650	0.000	1	132.3650	0.000	1	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CSS)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(CSS)	116.8000	0.000	1	116.8000	0.000	1	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|N<2>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]H)	115.7210	0.625	2	118.2123	18.816	3	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<4>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	N(C[5a]N[5a]S[5a])(CC[6a]H)	123.1950	0.000	1	118.2123	18.816	3	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CHN)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|H<1>,1|P<3>}	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CHN)	118.1640	0.000	1	118.1640	0.000	1	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[5a]H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]S[5a])(CC[5a]H)	127.2020	0.000	1	127.2020	0.000	1	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]H)	125.9604	0.849	5	125.9604	0.721	5	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]P)	N(C[5a]N[5a]S[5a])(CHN)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|P<3>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]P)	N(C[5a]N[5a]S[5a])(CHN)	126.7870	0.000	1	126.7870	0.000	1	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(CCO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|S<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(CCO)	124.2730	0.000	1	124.1165	0.049	2	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(CCO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|S<4>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(CCO)	123.9600	0.000	1	124.1165	0.049	2	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(COO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|S<4>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(COO)	123.2730	0.000	1	123.2730	0.000	1	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]S[5a])(CC[6a]H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|N<3>}	S[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]S[5a])(CC[6a]H)	124.4790	2.581	2	124.4790	6.661	2	120.8107	18.499	40	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[5])	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[5]C[5]S[5])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[5]){1|C<2>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[5]C[5]S[5])	120.6870	0.000	1	120.6870	0.000	1	120.6870	0.000	1	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a])	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]C[5a,6a]N[5a])(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a]){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]C[5a,6a]N[5a])(C[5a]N[5a]S[5a])	121.1960	0.000	1	121.1960	0.000	1	121.1960	0.000	1	119.8480	17.228	65	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]CH)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]CH)	120.9480	0.000	1	120.9480	0.000	1	120.9480	0.000	1	125.2407	18.376	11	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:P-4:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NP)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(PC[6a]2Se)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NP){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(PC[6a]2Se)	128.9960	0.000	1	128.9960	0.000	1	128.9960	0.000	1	125.2407	18.376	11	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]HH)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]HH)	120.6360	0.000	1	120.6360	0.000	1	120.6360	0.000	1	125.2407	18.376	11	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NS)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(SC[6a]OO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NS){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(SC[6a]OO)	124.3682	4.475	5	124.3682	20.029	5	125.8835	18.103	8	125.2407	18.376	11	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:2:	3:3:	3:4:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:S-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NS)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(SC[6a]OO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NS){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(SC[6a]OO)	128.4090	2.827	3	128.4090	7.994	3	125.8835	18.103	8	125.2407	18.376	11	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]H)(S[5a]N[5a])(NC)	S[5a](C[5a]C[5a]N)(N[5a]N[5a])	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]N[5a]H)(S[5a]N[5a])(NC)	S[5a](C[5a]C[5a]N)(N[5a]N[5a]){1|H<1>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	129.1160	0.000	1	129.1160	0.000	1	129.1160	0.000	1	131.6587	6.731	3	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:2:	3:3:	N[5,5a]-3:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](N[5,5a]C[5,5a]C[5,6a])(S[5a]N[5a])(NC[6a])	S[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])	N(C[5a]N[5,5a]S[5a])(C[6a]C[6a]2)	C[5a](N[5,5a]C[5,5a]C[5,6a])(S[5a]N[5a])(NC[6a]){1|O<2>,2|C<3>}	S[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a]){1|C<3>,1|O<2>}	N(C[5a]N[5,5a]S[5a])(C[6a]C[6a]2)	131.5580	0.000	1	131.5580	0.000	1	131.5580	0.000	1	131.6587	6.731	3	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:2:	3:3:	N[5a,6]-3:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(S[5a]N[5a])(NC[6a])	S[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6])	N(C[5a]N[5a,6]S[5a])(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]C[6])(S[5a]N[5a])(NC[6a]){1|H<1>,2|C<3>}	S[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6]){2|C<3>}	N(C[5a]N[5a,6]S[5a])(C[6a]C[6a]2)	134.3020	0.000	1	134.3020	0.000	1	134.3020	0.000	1	131.6587	6.731	3	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:1:	C[5a]-3:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:	C[5a]-3:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NH){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(H)	120.3490	0.000	1	120.3490	0.000	1	120.3490	0.000	1	120.6700	0.206	2	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:1:	C[5a]-3:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(NO)	S[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(NO){1|S<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]C[5a]N){3|C<3>}	N(C[5a]C[5a]S[5a])(O)	120.9910	0.000	1	120.9910	0.000	1	120.9910	0.000	1	120.6700	0.206	2	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(OH)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NO){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	N(C[5a]C[5a]S[5a])(OH)	122.2170	0.000	1	122.2170	0.000	1	122.2170	0.000	1	124.8327	2.780	13	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(NC[6a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NN){1|Cl<1>,1|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|Cl<1>,1|C<2>}	N(C[5a]C[5a]S[5a])(NC[6a])	124.5550	0.000	1	124.5550	0.000	1	124.1488	1.289	4	124.8327	2.780	13	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NN)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(NC[6a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NN){1|N<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N){1|N<2>,2|C<4>}	N(C[5a]C[5a]S[5a])(NC[6a])	122.4830	0.000	1	122.4830	0.000	1	124.1488	1.289	4	124.8327	2.780	13	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NN)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(NC[6a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NN){1|N<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N){1|H<1>,2|C<4>}	N(C[5a]C[5a]S[5a])(NC[6a])	124.7785	0.366	2	124.7785	0.134	2	124.1488	1.289	4	124.8327	2.780	13	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NO)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(OH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	N(C[5a]C[5a]S[5a])(OH)	122.3260	0.000	1	122.3260	0.000	1	122.3260	0.000	1	124.8327	2.780	13	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:2:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(NN){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>,1|O<1>}	N(C[5a]N[5a]S[5a])(NC)	125.0060	0.000	1	125.0060	0.000	1	125.9553	0.946	7	124.8327	2.780	13	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:2:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NN){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	N(C[5a]N[5a]S[5a])(NC)	125.8220	1.067	3	125.8220	1.139	3	125.9553	0.946	7	124.8327	2.780	13	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:2:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[6])	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NN){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	N(C[5a]N[5a]S[5a])(NC[6])	125.3070	0.000	1	125.3070	0.000	1	125.9553	0.946	7	124.8327	2.780	13	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:2:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[5,6])	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NN){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>,1|O<1>}	N(C[5a]N[5a]S[5a])(NC[5,6])	126.9540	0.161	2	126.9540	0.026	2	125.9553	0.946	7	124.8327	2.780	13	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a,6a]-3:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)	N(C[5a]C[5a,6a]S[5a])(COO)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC){1|C<4>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N){1|H<1>,3|C<3>}	N(C[5a]C[5a,6a]S[5a])(COO)	124.5870	0.000	1	126.6691	5.993	9	126.6691	5.993	9	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a,6a]-3:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)	N(C[5a]C[5a,6a]S[5a])(COO)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC){1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N){1|H<1>,3|C<3>}	N(C[5a]C[5a,6a]S[5a])(COO)	127.7830	0.000	1	126.6691	5.993	9	126.6691	5.993	9	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a,6a]-3:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)	N(C[5a]C[5a,6a]S[5a])(COO)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC){1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N){1|O<2>,3|C<3>}	N(C[5a]C[5a,6a]S[5a])(COO)	127.8910	0.236	3	126.6691	5.993	9	126.6691	5.993	9	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a,6a]-3:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)	N(C[5a]C[5a,6a]S[5a])(COO)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC){1|O<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N){1|H<1>,3|C<3>}	N(C[5a]C[5a,6a]S[5a])(COO)	125.9947	3.462	4	126.6691	5.993	9	126.6691	5.993	9	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CC[5a]H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CC[5a]H)	126.6285	0.066	2	124.9977	3.732	4	124.2992	3.101	24	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CC[5a]H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<3>,2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CC[5a]H)	123.3670	0.744	2	124.9977	3.732	4	124.2992	3.101	24	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	126.2676	0.689	7	124.1595	3.042	20	124.2992	3.101	24	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	123.6340	0.000	1	124.1595	3.042	20	124.2992	3.101	24	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<3>,2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	123.0461	0.774	11	124.1595	3.042	20	124.2992	3.101	24	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<4>,2|C<3>,2|H<1>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	122.1760	0.000	1	124.1595	3.042	20	124.2992	3.101	24	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(NC[6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(NC[6a]){1|S<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	124.3730	0.000	1	124.3730	0.000	1	124.3730	0.000	1	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|H<1>}	N(C[5a]C[5a]S[5a])(CCO)	119.8090	0.000	1	119.8090	0.000	1	124.3546	2.311	30	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	123.5720	0.165	2	124.7252	1.302	6	124.3546	2.311	30	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){2|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<4>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	125.7307	0.377	3	124.7252	1.302	6	124.3546	2.311	30	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){2|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	124.0150	0.000	1	124.7252	1.302	6	124.3546	2.311	30	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CHN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	N(C[5a]C[5a]S[5a])(CHN)	125.1845	1.853	2	125.5712	1.585	4	124.3546	2.311	30	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CHN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|H<1>}	N(C[5a]C[5a]S[5a])(CHN)	125.9580	0.850	2	125.5712	1.585	4	124.3546	2.311	30	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<2>,1|H<1>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	125.5390	0.000	1	125.5390	0.000	1	124.3546	2.311	30	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]N)2	N(C[5a]C[5a]S[5a])(CC[5a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|N<2>}	S[5a](C[5a]C[5a]N)2{2|C<3>}	N(C[5a]C[5a]S[5a])(CC[5a]H)	124.1385	1.107	15	124.0006	1.224	17	124.3546	2.311	30	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]N)2	N(C[5a]C[5a]S[5a])(CC[5a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]N)2{2|C<3>}	N(C[5a]C[5a]S[5a])(CC[5a]H)	122.9660	0.137	2	124.0006	1.224	17	124.3546	2.311	30	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(NC)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(NC){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){1|S<2>,2|C<3>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	126.6430	0.000	1	126.6430	0.000	1	124.3546	2.311	30	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|H<1>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	115.5673	0.066	3	118.5755	36.199	4	119.3212	29.930	5	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	127.6000	0.000	1	118.5755	36.199	4	119.3212	29.930	5	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<2>,1|H<1>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	122.3040	0.000	1	122.3040	0.000	1	119.3212	29.930	5	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N(C[5a]C[5a]S[5a])(NC[6a]H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NN){1|N<2>}	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|C<4>}	N(C[5a]C[5a]S[5a])(NC[6a]H)	129.9075	0.276	2	129.9075	0.076	2	129.9075	0.076	2	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[6a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]N[5a])(NC[6a])	S[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]N[5a])(NC[6a]){1|C<4>,1|O<1>}	S[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|C<2>,1|O<1>}	N(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])	119.3260	0.000	1	119.3260	0.000	1	119.3260	0.000	1	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	N(C[5a]N[5a]S[5a])(CC[6a]O)	129.1400	0.000	1	129.1400	0.000	1	129.1400	0.000	1	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[5a])	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])2	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[5a]){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	N(C[5a]N[5a]S[5a])2	128.6980	0.000	1	128.6980	0.000	1	128.6980	0.000	1	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(NC[6a]){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>,1|O<1>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)	128.4670	0.000	1	128.4670	0.000	1	128.0961	3.093	9	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a]){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)	126.8838	1.197	4	126.8838	1.432	4	128.0961	3.093	9	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a]){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>,1|O<1>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)	128.2550	0.000	1	129.3980	4.509	3	128.0961	3.093	9	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a]){1|C<4>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>,1|O<1>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)	129.9695	2.657	2	129.3980	4.509	3	128.0961	3.093	9	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(NC[6a]){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|N<2>,1|O<1>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)	128.6690	0.000	1	128.6690	0.000	1	128.0961	3.093	9	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NHS)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NN){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	N(C[5a]N[5a]S[5a])(NHS)	126.7850	0.000	1	126.7850	0.000	1	126.7850	0.000	1	124.8982	8.935	84	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:	C[5a]-3:P-4:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NP)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(PC[6a]3)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NP){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,1|C<4>,1|N<3>,2|H<1>}	N(C[5a]C[5a]S[5a])(PC[6a]3)	126.4740	0.000	1	126.4740	0.000	1	126.4740	0.000	1	124.4393	4.943	4	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-4:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(NC[6])	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6]C[6]2H)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(NC[6]){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N){1|N<2>,2|C<3>}	N(C[5a]C[5a]S[5a])(C[6]C[6]2H)	126.0230	0.000	1	126.0230	0.000	1	126.0230	0.000	1	124.4393	4.943	4	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N){2|C<3>,2|H<1>}	N(C[5a]C[5a]S[5a])(CCHH)	121.7260	0.000	1	121.7260	0.000	1	121.7260	0.000	1	124.4393	4.943	4	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:2:	3:3:	3:4:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:P-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NP)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(PC[6a]3)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NP){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	N(C[5a]C[5a]S[5a])(PC[6a]3)	123.5340	0.000	1	123.5340	0.000	1	123.5340	0.000	1	124.4393	4.943	4	123.2284	16.690	211	123.2284	16.690	211
727	181	941	0:SP2_SP2_SP2	C[5a]	S[5a]	N	4:2:2:	3:3:	3:3:	B[5a]-4:S[5a]-2:N-2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](B[5a]N[5a,5a]N[5]2)(S[5a]C[5a,5a])(NC[6a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]B[5a]N)	N(C[5a]B[5a]S[5a])(C[6a]C[6a]2)	C[5a](B[5a]N[5a,5a]N[5]2)(S[5a]C[5a,5a])(NC[6a]){1|N<3>,5|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]B[5a]N){1|C<4>,2|C<3>,2|N<3>}	N(C[5a]B[5a]S[5a])(C[6a]C[6a]2)	120.3710	0.000	1	120.3710	0.000	1	120.3710	0.000	1	120.3710	0.000	1	123.2284	16.690	211	123.2284	16.690	211
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:I-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(I)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]I)	I(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(I){2|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]I){1|C<3>,1|S<2>}	I(C[5a]N[5a]S[5a])	121.2320	0.000	1	121.2320	0.000	1	121.2320	0.000	1	120.7700	0.427	2	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]I)(C[5a]N[5a]I)	I(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(I){1|H<1>,1|I<1>}	S[5a](C[5a]C[5a]I)(C[5a]N[5a]I){1|H<1>}	I(C[5a]N[5a]S[5a])	120.3080	0.000	1	120.3080	0.000	1	120.3080	0.000	1	120.7700	0.427	2	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5,5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(S[5a]C[5a])(I)	S[5a](C[5a]C[5,5a]H)(C[5a]C[5,5a]I)	I(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]P[5])(S[5a]C[5a])(I){1|H<1>,1|S<1>,3|C<3>}	S[5a](C[5a]C[5,5a]H)(C[5a]C[5,5a]I){1|C<3>,1|P<4>}	I(C[5a]C[5,5a]S[5a])	119.5200	0.232	2	119.5200	0.054	2	119.5200	0.054	2	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]I)	I(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I){1|O<2>,2|C<4>}	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]I){2|O<2>}	I(C[5a]C[5a,6]S[5a])	121.9533	0.752	6	121.9533	0.565	6	122.0191	0.859	14	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I)	S[5a](C[5a]C[5a,6]I)(C[5a]C[5a,6]P)	I(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I){1|C<4>,1|O<2>,1|P<3>}	S[5a](C[5a]C[5a,6]I)(C[5a]C[5a,6]P){2|O<2>}	I(C[5a]C[5a,6]S[5a])	121.1645	0.967	2	121.1645	0.934	2	122.0191	0.859	14	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I)	S[5a](C[5a]C[5a,6]I)2	I(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I){1|C<4>,1|I<1>,1|O<2>}	S[5a](C[5a]C[5a,6]I)2{2|O<2>}	I(C[5a]C[5a,6]S[5a])	123.1585	0.163	2	123.1585	0.027	2	122.0191	0.859	14	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I)	S[5a](C[5a]C[5a,6]Si)(C[5a]C[5a,6]I)	I(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I){1|Si<4>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]Si)(C[5a]C[5a,6]I){2|O<2>}	I(C[5a]C[5a,6]S[5a])	121.9753	1.047	4	121.9753	1.096	4	122.0191	0.859	14	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(I)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(I){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]I){1|C<3>,1|H<1>,2|S<2>}	I(C[5a]C[5a]S[5a])	119.0820	0.092	2	119.0820	0.008	2	119.0820	0.008	2	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I){2|C<3>}	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]I){1|H<1>,1|S<2>,2|C<3>}	I(C[5a]C[5a]S[5a])	120.9280	0.812	2	120.9280	0.659	2	120.4175	0.882	4	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I){2|C<3>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]I){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	I(C[5a]C[5a]S[5a])	119.2200	0.000	1	119.9070	0.944	2	120.4175	0.882	4	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I){2|C<3>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]I){1|H<1>,1|O<1>,2|C<3>}	I(C[5a]C[5a]S[5a])	120.5940	0.000	1	119.9070	0.944	2	120.4175	0.882	4	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(I)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(I){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I){1|Cl<1>,1|H<1>,2|N<2>}	I(C[5a]C[5a]S[5a])	119.3700	0.000	1	119.3700	0.000	1	119.3700	0.000	1	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(I){1|Si<4>,3|C<3>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]I){2|C<3>}	I(C[5a]C[5a]S[5a])	118.9100	0.446	4	118.9100	0.199	4	119.7169	2.501	28	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(I){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]I){1|C<2>,1|C<4>}	I(C[5a]C[5a]S[5a])	121.3430	0.000	1	121.3430	0.000	1	119.7169	2.501	28	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(I){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]I){1|C<3>,1|H<1>}	I(C[5a]C[5a]S[5a])	118.5850	0.133	2	118.5850	0.018	2	119.7169	2.501	28	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]I){2|H<1>}	I(C[5a]C[5a]S[5a])	120.2380	1.440	2	120.2380	2.073	2	119.7169	2.501	28	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]I){2|C<3>,2|H<1>}	I(C[5a]C[5a]S[5a])	119.3180	0.000	1	119.3180	0.000	1	119.7169	2.501	28	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I){1|C<3>,1|N<2>,2|H<1>}	I(C[5a]C[5a]S[5a])	122.0190	0.000	1	119.6440	3.133	9	119.7169	2.501	28	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I){2|C<3>,2|H<1>}	I(C[5a]C[5a]S[5a])	119.1848	2.017	5	119.6440	3.133	9	119.7169	2.501	28	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|C<3>,1|I<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I){1|C<3>,1|H<1>,1|I<1>,1|N<2>}	I(C[5a]C[5a]S[5a])	120.2700	0.000	1	119.6440	3.133	9	119.7169	2.501	28	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I){1|H<1>,1|N<3>,2|C<3>}	I(C[5a]C[5a]S[5a])	119.2915	1.204	2	119.6440	3.133	9	119.7169	2.501	28	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]I)(C[5a]C[5a]N)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]I)(C[5a]C[5a]N){2|H<1>}	I(C[5a]C[5a]S[5a])	121.6640	0.000	1	121.6640	0.000	1	119.7169	2.501	28	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]I){1|C<3>,1|N<2>,2|H<1>}	I(C[5a]C[5a]S[5a])	120.4477	1.197	3	120.4477	1.432	3	119.7169	2.501	28	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(I){1|C<3>,1|N<2>,2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]I){1|H<1>,1|N<3>}	I(C[5a]C[5a]S[5a])	120.9100	0.000	1	120.9100	0.000	1	119.7169	2.501	28	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]I)(C[5a]N[5a]N)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(I){1|N<3>,2|C<3>}	S[5a](C[5a]C[5a]I)(C[5a]N[5a]N){1|C<3>}	I(C[5a]C[5a]S[5a])	117.7830	2.503	2	117.7830	6.266	2	119.7169	2.501	28	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]I)(C[5a]N[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(I){1|I<1>}	S[5a](C[5a]C[5a]I)(C[5a]N[5a]I){1|H<1>}	I(C[5a]C[5a]S[5a])	122.4830	0.000	1	122.4830	0.000	1	119.7169	2.501	28	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	944	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]I)(S[5a]C[5a])(I)	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]I)(S[5a]C[5a])(I){1|Br<1>}	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]I){1|I<1>}	I(C[5a]C[5a]S[5a])	119.3630	0.000	1	119.3630	0.000	1	119.7169	2.501	28	120.3644	2.743	51	120.3797	2.652	53	120.3797	2.652	53
727	181	945	0:SP2_SP2_SP3	C[5a]	S[5a]	P	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:P-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:Cl-1:Cl-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PCl2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	P(C[5a]N[5a]S[5a])(Cl)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PCl2){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|H<1>,2|C<3>}	P(C[5a]N[5a]S[5a])(Cl)2	126.3760	0.000	1	126.3760	0.000	1	126.3760	0.000	1	126.3760	0.000	1	125.0706	7.901	29	125.0706	7.901	29
727	181	945	0:SP2_SP2_SP3	C[5a]	S[5a]	P	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:P-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:N[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PN[5a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	P(C[5a]N[5a]S[5a])(N[5a]C[5a]N[5a])2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PN[5a]2){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|H<1>,2|C<3>}	P(C[5a]N[5a]S[5a])(N[5a]C[5a]N[5a])2	127.9890	0.000	1	127.9890	0.000	1	127.9890	0.000	1	126.2760	4.456	5	125.0706	7.901	29	125.0706	7.901	29
727	181	945	0:SP2_SP2_SP3	C[5a]	S[5a]	P	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:P-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(PC[5a]2)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]P)	P(C[5a]N[5a]S[5a])3	C[5a](N[5a]C[5a])(S[5a]C[5a])(PC[5a]2){2|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]P){1|C<4>}	P(C[5a]N[5a]S[5a])3	125.0830	1.889	3	125.0830	3.569	3	125.0830	3.569	3	126.2760	4.456	5	125.0706	7.901	29	125.0706	7.901	29
727	181	945	0:SP2_SP2_SP3	C[5a]	S[5a]	P	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:P-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(PC[6a]2)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]P)	P(C[5a]N[5a]S[5a])(C[6a]C[6a]2)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(PC[6a]2){1|N<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]P)	P(C[5a]N[5a]S[5a])(C[6a]C[6a]2)2	128.1420	0.000	1	128.1420	0.000	1	128.1420	0.000	1	126.2760	4.456	5	125.0706	7.901	29	125.0706	7.901	29
727	181	945	0:SP2_SP2_SP3	C[5a]	S[5a]	P	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]P)	P(C[5a]C[5a]S[5a])3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]P){2|H<1>}	P(C[5a]C[5a]S[5a])3	123.5777	3.303	3	123.5777	10.912	3	123.5777	10.912	3	124.5877	9.085	16	125.0706	7.901	29	125.0706	7.901	29
727	181	945	0:SP2_SP2_SP3	C[5a]	S[5a]	P	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:P-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]P)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P)	P(C[5a]C[5a]S[5a])2(PC[5a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]P){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P){2|H<1>}	P(C[5a]C[5a]S[5a])2(PC[5a]2)	126.5995	1.027	2	126.5995	1.056	2	126.5995	1.056	2	124.5877	9.085	16	125.0706	7.901	29	125.0706	7.901	29
727	181	945	0:SP2_SP2_SP3	C[5a]	S[5a]	P	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2)	S[5a](C[5a]B[5a]C[5a])(C[5a]C[5a]P)	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2){1|B<3>,1|H<1>}	S[5a](C[5a]B[5a]C[5a])(C[5a]C[5a]P){2|H<1>,2|N<3>}	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	121.1690	0.000	1	121.1690	0.000	1	125.5321	5.931	9	124.5877	9.085	16	125.0706	7.901	29	125.0706	7.901	29
727	181	945	0:SP2_SP2_SP3	C[5a]	S[5a]	P	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]P)	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]P){1|Fe<10>,2|C<4>,2|H<1>}	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	124.1080	0.697	2	124.1080	0.486	2	125.5321	5.931	9	124.5877	9.085	16	125.0706	7.901	29	125.0706	7.901	29
727	181	945	0:SP2_SP2_SP3	C[5a]	S[5a]	P	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(PC[6a]2)	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N)	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(PC[6a]2){1|N<3>}	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N){1|C<4>}	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	125.9018	1.424	4	125.9018	2.028	4	125.5321	5.931	9	124.5877	9.085	16	125.0706	7.901	29	125.0706	7.901	29
727	181	945	0:SP2_SP2_SP3	C[5a]	S[5a]	P	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2)	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N)	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2){1|N<2>}	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N){1|H<1>}	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	127.7640	0.000	1	128.3985	0.805	2	125.5321	5.931	9	124.5877	9.085	16	125.0706	7.901	29	125.0706	7.901	29
727	181	945	0:SP2_SP2_SP3	C[5a]	S[5a]	P	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2)	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N)	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2){1|N<3>}	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N){1|H<1>}	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	129.0330	0.000	1	128.3985	0.805	2	125.5321	5.931	9	124.5877	9.085	16	125.0706	7.901	29	125.0706	7.901	29
727	181	945	0:SP2_SP2_SP3	C[5a]	S[5a]	P	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:N-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PNN)	S[5a](C[5a]C[5a]P)2	P(C[5a]C[5a]S[5a])(NCC)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PNN){1|H<1>,1|P<3>}	S[5a](C[5a]C[5a]P)2{2|H<1>}	P(C[5a]C[5a]S[5a])(NCC)2	119.8410	1.307	2	119.8410	1.708	2	119.8410	1.708	2	124.5877	9.085	16	125.0706	7.901	29	125.0706	7.901	29
727	181	945	0:SP2_SP2_SP3	C[5a]	S[5a]	P	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:P-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(PCO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)	P(C[5a]C[5a]S[5a])(CC3)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(PCO){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P){2|C<3>,2|H<1>}	P(C[5a]C[5a]S[5a])(CC3)(O)	119.7010	0.000	1	119.7010	0.000	1	119.7010	0.000	1	119.7010	0.000	1	125.0706	7.901	29	125.0706	7.901	29
727	181	945	0:SP2_SP2_SP3	C[5a]	S[5a]	P	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:P-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(PC[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6]I)(C[5a]C[5a,6]P)	P(C[5a]C[5a,6]S[5a])2(C[6a]C[6a]2)	C[5a](C[5a,6]C[5a,6]O[6])(PC[5a]C[6a])(S[5a]C[5a]){1|C<4>,1|I<1>,1|O<2>}	S[5a](C[5a]C[5a,6]I)(C[5a]C[5a,6]P){2|O<2>}	P(C[5a]C[5a,6]S[5a])2(C[6a]C[6a]2)	124.2200	1.235	2	124.2200	1.524	2	124.2200	1.524	2	126.0313	4.011	6	125.0706	7.901	29	125.0706	7.901	29
727	181	945	0:SP2_SP2_SP3	C[5a]	S[5a]	P	3:3:2:	3:3:	3:3:3:	C[5a]-3:P-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N)(PC[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P)	P(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]N)(PC[5a]C[6a])(S[5a]C[5a]){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P){1|H<1>,1|N<3>}	P(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)	125.8070	1.126	2	125.8070	1.267	2	126.9370	2.897	4	126.0313	4.011	6	125.0706	7.901	29	125.0706	7.901	29
727	181	945	0:SP2_SP2_SP3	C[5a]	S[5a]	P	3:3:2:	3:3:	3:3:3:	C[5a]-3:P-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(PC[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N)	P(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)	C[5a](C[5a]N[5a]H)(PC[5a]C[6a])(S[5a]C[5a]){1|N<3>}	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N){1|H<1>}	P(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)	128.0670	1.522	2	128.0670	2.316	2	126.9370	2.897	4	126.0313	4.011	6	125.0706	7.901	29	125.0706	7.901	29
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]H)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]H){1|C<3>,1|N<3>,1|S<2>}	H(C[5a]N[5a]S[5a])	121.4228	0.560	4	121.4228	0.313	4	121.3137	0.178	8	121.7339	1.410	58	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(H){2|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H){1|C<3>,1|S<2>}	H(C[5a]N[5a]S[5a])	121.5820	0.000	1	121.5820	0.000	1	121.3137	0.178	8	121.7339	1.410	58	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]H)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(H){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]H){2|C<3>}	H(C[5a]N[5a]S[5a])	121.0790	0.099	3	121.0790	0.010	3	121.3137	0.178	8	121.7339	1.410	58	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	H(C[5a]N[5a]S[5a])	120.6034	2.082	7	120.6034	4.334	7	120.6034	4.334	7	121.7339	1.410	58	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]B[5,5]C[5a])(C[5a]N[5a]H)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|B<4>,1|H<1>}	S[5a](C[5a]B[5,5]C[5a])(C[5a]N[5a]H){1|H<1>,1|N<4>,2|O<2>}	H(C[5a]N[5a]S[5a])	122.3890	0.000	1	122.3890	0.000	1	121.9961	0.948	43	121.7339	1.410	58	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){2|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]N[5a]H){3|C<3>}	H(C[5a]N[5a]S[5a])	121.9140	0.182	2	121.9140	0.033	2	121.9961	0.948	43	121.7339	1.410	58	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>}	H(C[5a]N[5a]S[5a])	121.9828	0.107	5	122.0504	0.022	7	121.9961	0.948	43	121.7339	1.410	58	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|H<1>}	H(C[5a]N[5a]S[5a])	122.2195	0.084	2	122.0504	0.022	7	121.9961	0.948	43	121.7339	1.410	58	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){2|C<4>}	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]N[5a]S[5a])	122.2420	0.000	1	122.1100	0.022	3	121.9961	0.948	43	121.7339	1.410	58	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){2|C<4>}	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H){1|H<1>,3|C<4>}	H(C[5a]N[5a]S[5a])	122.0440	0.130	2	122.1100	0.022	3	121.9961	0.948	43	121.7339	1.410	58	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){2|C<4>}	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]N[5a]S[5a])	122.4080	0.011	2	122.2875	0.037	4	121.9961	0.948	43	121.7339	1.410	58	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){2|C<4>}	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H){1|H<1>,1|N<3>,2|C<4>}	H(C[5a]N[5a]S[5a])	122.1670	0.232	2	122.2875	0.037	4	121.9961	0.948	43	121.7339	1.410	58	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	H(C[5a]N[5a]S[5a])	122.0150	0.108	4	122.0150	0.012	4	121.9961	0.948	43	121.7339	1.410	58	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>}	H(C[5a]N[5a]S[5a])	122.5178	1.782	4	122.2568	2.143	6	121.9961	0.948	43	121.7339	1.410	58	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>}	H(C[5a]N[5a]S[5a])	121.7350	0.610	2	122.2568	2.143	6	121.9961	0.948	43	121.7339	1.410	58	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(H){1|N<2>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]N[5a]S[5a])	118.9900	0.000	1	121.6785	2.006	14	121.9961	0.948	43	121.7339	1.410	58	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(H){1|N<3>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]N[5a]S[5a])	121.8853	1.235	13	121.6785	2.006	14	121.9961	0.948	43	121.7339	1.410	58	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(H){1|S<2>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	H(C[5a]N[5a]S[5a])	122.3415	0.148	2	122.3415	0.022	2	121.9961	0.948	43	121.7339	1.410	58	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:2:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])(H)	S[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])(H){1|C<4>,2|C<3>}	S[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|C<3>,1|N<3>}	H(C[5a]C[5a,6a]S[5a])	126.2305	0.112	2	126.2305	0.013	2	126.2305	0.013	2	125.4564	0.404	7	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]N[5a])(H)	S[5a](C[5a]C[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]N[5a])(H){1|C<3>,1|N<2>,1|O<2>}	S[5a](C[5a]C[5a]H)(N[5a]C[5a]){2|C<3>}	H(C[5a]C[5a]S[5a])	125.3870	0.000	1	125.3870	0.000	1	125.1468	0.183	5	125.4564	0.404	7	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]N[5a])(H)	S[5a](C[5a]C[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]N[5a])(H){1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.9097	0.378	3	124.9097	0.143	3	125.1468	0.183	5	125.4564	0.404	7	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(H)	S[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(H)	S[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>}	H(C[5a]C[5a]S[5a])	125.6180	0.000	1	125.6180	0.000	1	125.1468	0.183	5	125.4564	0.404	7	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]H)(C[5a]C[5,5a]I)	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(H){1|I<1>,1|P<4>,2|C<3>}	S[5a](C[5a]C[5,5a]H)(C[5a]C[5,5a]I){1|C<3>,1|P<4>}	H(C[5a]C[5,5a]S[5a])	124.3940	0.242	2	124.3940	0.058	2	122.6600	7.894	34	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]H)2	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(H){1|H<1>,3|C<3>}	S[5a](C[5a]C[5,5a]H)2{2|C<3>}	H(C[5a]C[5,5a]S[5a])	124.0310	0.371	2	124.0310	0.137	2	122.6600	7.894	34	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]H)	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H){1|N<3>,1|O<1>,2|C<3>}	S[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]H){1|S<2>,3|C<3>}	H(C[5a]C[5,5a]S[5a])	125.0860	0.000	1	125.0860	0.000	1	122.6600	7.894	34	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]H)	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H){1|O<1>,3|C<3>}	S[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]H){4|C<3>}	H(C[5a]C[5,5a]S[5a])	124.6790	0.109	2	124.7267	0.007	4	122.6600	7.894	34	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]H)	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H){4|C<3>}	S[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]H){4|C<3>}	H(C[5a]C[5,5a]S[5a])	124.7745	0.006	2	124.7267	0.007	4	122.6600	7.894	34	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]H)2	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H){1|H<1>,1|O<1>,2|C<3>}	S[5a](C[5a]C[5,5a]H)2{2|C<3>}	H(C[5a]C[5,5a]S[5a])	124.1485	0.043	2	124.2717	0.046	3	122.6600	7.894	34	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]H)2	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H){2|C<4>,3|H<1>}	S[5a](C[5a]C[5,5a]H)2{2|C<4>}	H(C[5a]C[5,5a]S[5a])	124.5180	0.000	1	124.2717	0.046	3	122.6600	7.894	34	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]N[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]H)2	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]N[5])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	S[5a](C[5a]C[5,5a]H)2{2|N<3>}	H(C[5a]C[5,5a]S[5a])	125.8520	0.011	2	125.8520	0.000	2	122.6600	7.894	34	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]H)2	H(C[5a]C[5,5a]S[5a])	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[5a](C[5a]C[5,5a]H)2{2|S<2>}	H(C[5a]C[5,5a]S[5a])	120.8155	2.713	18	121.2540	8.408	20	122.6600	7.894	34	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]H)2	H(C[5a]C[5,5a]S[5a])	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[5a](C[5a]C[5,5a]H)2{2|S<2>}	H(C[5a]C[5,5a]S[5a])	125.2000	0.229	2	121.2540	8.408	20	122.6600	7.894	34	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,5a]H)2	H(C[5a]C[5a,5a]S[5a])	C[5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a])(H){1|H<1>,1|S<2>,2|C<3>}	S[5a](C[5a]C[5a,5a]H)2{1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]S[5a])	124.7740	0.000	1	124.7740	0.000	1	124.7248	0.137	4	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,5a]H)2	H(C[5a]C[5a,5a]S[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])(H){1|B<3>,1|H<1>,1|S<2>}	S[5a](C[5a]C[5a,5a]H)2{2|S<2>}	H(C[5a]C[5a,5a]S[5a])	124.9400	0.293	2	124.7083	0.204	3	124.7248	0.137	4	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,5a]H)2	H(C[5a]C[5a,5a]S[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])(H){1|H<1>,2|C<3>}	S[5a](C[5a]C[5a,5a]H)2{1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]S[5a])	124.2450	0.000	1	124.7083	0.204	3	124.7248	0.137	4	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6]C[6])(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6,6]C[6])(S[5a]C[5a,6])(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	S[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]C[5a,6]H){2|H<1>,3|C<4>}	H(C[5a]C[5a,6]S[5a])	124.2140	0.000	1	124.2140	0.000	1	124.2140	0.000	1	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]H)2	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])(H){1|O<2>,2|C<4>,2|H<1>}	S[5a](C[5a]C[5a,6]H)2{2|C<4>}	H(C[5a]C[5a,6]S[5a])	123.9270	0.000	1	123.7890	0.038	2	123.3486	4.439	60	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]H)2	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])(H){2|C<4>,3|H<1>}	S[5a](C[5a]C[5a,6]H)2{2|C<4>}	H(C[5a]C[5a,6]S[5a])	123.6510	0.000	1	123.7890	0.038	2	123.3486	4.439	60	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]B[5])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|B<3>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]B[5])(C[5a]C[5a,6]H){4|O<2>}	H(C[5a]C[5a,6]S[5a])	124.6480	0.000	1	124.6480	0.000	1	123.3486	4.439	60	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H){2|O<2>}	H(C[5a]C[5a,6]S[5a])	122.6476	3.676	5	122.7627	9.782	7	123.3486	4.439	60	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|O<2>,2|C<3>}	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H){2|O<2>}	H(C[5a]C[5a,6]S[5a])	121.5670	0.000	1	122.7627	9.782	7	123.3486	4.439	60	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|O<2>,2|C<4>}	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H){2|O<2>}	H(C[5a]C[5a,6]S[5a])	124.5340	0.000	1	122.7627	9.782	7	123.3486	4.439	60	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[5])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]C[5])(C[5a]C[5a,6]H){1|C<3>,1|P<3>,2|O<2>}	H(C[5a]C[5a,6]S[5a])	124.4280	0.240	2	124.4280	0.058	2	123.3486	4.439	60	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]H){1|C<3>,1|S<2>,2|O<2>}	H(C[5a]C[5a,6]S[5a])	122.5310	2.909	5	122.5310	8.462	5	123.3486	4.439	60	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[6])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]C[6])(C[5a]C[5a,6]H){2|C<3>,2|O<2>}	H(C[5a]C[5a,6]S[5a])	124.4350	0.000	1	124.4350	0.000	1	123.3486	4.439	60	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){1|C<3>,1|N<2>,2|O<2>}	H(C[5a]C[5a,6]S[5a])	124.3690	0.242	4	124.3901	0.046	14	123.3486	4.439	60	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){2|C<3>,2|O<2>}	H(C[5a]C[5a,6]S[5a])	124.3986	0.217	10	124.3901	0.046	14	123.3486	4.439	60	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]H)2	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|O<2>}	S[5a](C[5a]C[5a,6]H)2{2|O<2>}	H(C[5a]C[5a,6]S[5a])	122.8488	2.089	13	123.2734	3.905	17	123.3486	4.439	60	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]H)2	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<4>,1|H<1>,1|O<2>}	S[5a](C[5a]C[5a,6]H)2{2|O<2>}	H(C[5a]C[5a,6]S[5a])	124.6532	0.237	4	123.2734	3.905	17	123.3486	4.439	60	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]Si)(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|Si<4>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]Si)(C[5a]C[5a,6]H){2|O<2>}	H(C[5a]C[5a,6]S[5a])	115.5610	0.000	1	115.5610	0.000	1	123.3486	4.439	60	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|S<2>}	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]H){1|C<3>,3|S<2>}	H(C[5a]C[5a,6]S[5a])	123.5750	0.781	2	123.5352	0.208	4	123.3486	4.439	60	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|S<2>}	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]H){1|N<2>,3|S<2>}	H(C[5a]C[5a,6]S[5a])	123.4955	0.098	2	123.5352	0.208	4	123.3486	4.439	60	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]H)2	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|S<2>}	S[5a](C[5a]C[5a,6]H)2{2|S<2>}	H(C[5a]C[5a,6]S[5a])	122.7658	1.795	6	122.7658	3.224	6	123.3486	4.439	60	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(S[5a]C[5a,6a])(H){4|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]H){4|C<3>}	H(C[5a]C[5a,6a]S[5a])	123.5330	0.000	1	123.5330	0.000	1	123.5330	0.000	1	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]H)2	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(H){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a,6a]H)2{2|C<3>}	H(C[5a]C[5a,6a]S[5a])	124.0201	0.145	20	124.0201	0.021	20	124.5013	0.454	41	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]H)2	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]C[5a])(H){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a,6a]H)2{2|C<3>}	H(C[5a]C[5a,6a]S[5a])	123.9810	0.000	1	123.9810	0.000	1	124.5013	0.454	41	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H){2|C<3>}	H(C[5a]C[5a,6a]S[5a])	126.8800	0.000	1	125.5615	3.477	2	124.5013	0.454	41	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){4|C<3>}	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H){2|C<3>}	H(C[5a]C[5a,6a]S[5a])	124.2430	0.000	1	125.5615	3.477	2	124.5013	0.454	41	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	S[5a](C[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a,6a]S[5a])	124.6055	0.367	2	124.6470	0.073	3	124.5013	0.454	41	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|N<3>,2|N<2>}	S[5a](C[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a,6a]S[5a])	124.7300	0.000	1	124.6470	0.073	3	124.5013	0.454	41	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]H)2	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){1|H<1>,1|N<2>,2|N<3>}	S[5a](C[5a]C[5a,6a]H)2{1|C<3>,1|N<3>}	H(C[5a]C[5a,6a]S[5a])	124.6380	0.000	1	125.4964	0.277	5	124.5013	0.454	41	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]H)2	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){2|C<3>,2|H<1>}	S[5a](C[5a]C[5a,6a]H)2{2|C<3>}	H(C[5a]C[5a,6a]S[5a])	125.7110	0.251	4	125.4964	0.277	5	124.5013	0.454	41	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){1|Si<4>,3|C<3>}	S[5a](C[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H){2|C<3>}	H(C[5a]C[5a,6a]S[5a])	124.6020	0.000	1	124.6020	0.000	1	124.5013	0.454	41	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H){2|C<3>,2|C<4>}	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6a]S[5a])	124.8365	0.025	2	124.8365	0.001	2	124.5013	0.454	41	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]H)2	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|N<2>}	S[5a](C[5a]C[5a,6a]H)2{2|N<2>}	H(C[5a]C[5a,6a]S[5a])	124.7463	0.151	6	124.7644	0.021	7	124.5013	0.454	41	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]H)2	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a,6a]H)2{1|C<3>,1|N<3>}	H(C[5a]C[5a,6a]S[5a])	124.8730	0.000	1	124.7644	0.021	7	124.5013	0.454	41	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]Br)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]Br)(S[5a]C[5,5a])(H){2|C<3>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|Br<1>,1|O<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.5445	0.473	2	123.5445	0.224	2	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(H){1|C<3>,1|S<2>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|S<2>}	H(C[5a]C[5a]S[5a])	122.9920	0.000	1	122.9920	0.000	1	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]C[6a])(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]C[6a])(S[5a]C[5,5a])(H){2|C<3>,2|S<2>}	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]H){1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	120.0850	0.000	1	120.0850	0.000	1	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|As<3>,1|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|As<3>,1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	123.6670	0.000	1	122.5614	6.614	71	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	118.6971	1.543	8	122.5614	6.614	71	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|P<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|P<3>,1|S<2>}	H(C[5a]C[5a]S[5a])	123.6715	0.112	2	122.5614	6.614	71	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|P<4>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|P<4>,1|S<2>}	H(C[5a]C[5a]S[5a])	123.6463	0.278	32	122.5614	6.614	71	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|P<5>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|P<5>,1|S<2>}	H(C[5a]C[5a]S[5a])	121.3877	4.408	9	122.5614	6.614	71	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|S<4>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>,1|S<4>}	H(C[5a]C[5a]S[5a])	123.3450	0.000	1	122.5614	6.614	71	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|Ga<4>,1|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|Ga<4>,1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	123.9710	0.092	2	122.5614	6.614	71	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|Ge<4>,1|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|Ge<4>,1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	124.0500	0.243	3	122.5614	6.614	71	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.2048	2.919	13	122.5614	6.614	71	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<4>}	S[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]H){1|N<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	119.5520	0.000	1	119.5520	0.000	1	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	120.6190	0.000	1	122.7744	1.587	5	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.5073	0.212	3	122.7744	1.587	5	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	122.7310	0.000	1	122.7744	1.587	5	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<1>}	H(C[5a]C[5a]S[5a])	123.1660	0.000	1	122.7354	2.350	44	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]S[5a])	123.4750	0.000	1	122.7354	2.350	44	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(C[5a]C[5a]S[5a])	122.3810	0.000	1	122.7354	2.350	44	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|H<1>,1|O<1>,2|C<4>}	H(C[5a]C[5a]S[5a])	123.0330	0.000	1	122.7354	2.350	44	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.1100	0.196	4	122.7354	2.350	44	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|N<3>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.9637	0.091	3	122.7354	2.350	44	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|S<4>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|C<3>,1|S<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.2750	0.095	2	122.7354	2.350	44	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	122.4996	1.832	29	122.7354	2.350	44	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<4>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){2|C<4>,3|H<1>}	H(C[5a]C[5a]S[5a])	123.9665	0.028	2	122.7354	2.350	44	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|Si<4>,1|C<3>}	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]H){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]S[5a])	123.9987	0.185	3	123.9987	0.034	3	122.6390	4.685	128	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){1|Br<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.0170	0.000	1	123.0170	0.000	1	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H){1|Br<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	120.7145	5.068	2	120.7145	25.683	2	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,1|S<2>}	H(C[5a]C[5a]S[5a])	122.4720	0.000	1	120.1065	11.191	2	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){1|C<3>,1|C<4>,2|S<2>}	H(C[5a]C[5a]S[5a])	117.7410	0.000	1	120.1065	11.191	2	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|P<4>,1|S<2>}	H(C[5a]C[5a]S[5a])	122.8927	0.116	4	122.8927	0.013	4	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H){1|C<3>,1|S<2>,2|C<4>}	H(C[5a]C[5a]S[5a])	122.4260	0.000	1	122.4260	0.000	1	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H){1|S<2>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){2|C<3>,2|S<2>}	H(C[5a]C[5a]S[5a])	118.7810	0.000	1	118.7810	0.000	1	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H){1|S<2>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	121.5450	2.132	4	121.9137	3.053	6	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H){1|S<2>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H){1|S<2>,3|C<3>}	H(C[5a]C[5a]S[5a])	122.6510	0.037	2	121.9137	3.053	6	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H){1|S<2>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a]S[5a])	118.6850	6.095	2	118.6850	37.152	2	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(H){1|N<3>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	H(C[5a]C[5a]S[5a])	122.8560	0.000	1	122.8560	0.000	1	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	H(C[5a]C[5a]S[5a])	122.8648	1.087	24	122.9561	0.786	37	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|O<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>,1|S<2>}	H(C[5a]C[5a]S[5a])	123.4160	0.000	1	122.9561	0.786	37	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	H(C[5a]C[5a]S[5a])	122.8775	0.028	2	122.9561	0.786	37	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,2|S<2>}	H(C[5a]C[5a]S[5a])	123.1497	0.204	9	122.9561	0.786	37	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.1010	0.000	1	122.9561	0.786	37	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|P<4>,1|S<2>}	H(C[5a]C[5a]S[5a])	123.2080	0.000	1	123.2080	0.000	1	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.9966	0.227	11	122.4585	3.311	20	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.1237	0.180	7	122.4585	3.311	20	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){2|C<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	117.1710	0.000	2	122.4585	3.311	20	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	119.9580	4.130	2	122.4776	2.144	31	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|O<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H){1|C<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.2467	0.185	3	122.4776	2.144	31	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	122.3403	1.248	19	122.4776	2.144	31	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.2407	0.207	7	122.4776	2.144	31	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.0135	0.220	2	123.0000	0.025	3	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	122.9730	0.000	1	123.0000	0.025	3	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	121.9249	2.961	9	121.9249	8.766	9	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]S)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]S)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H){1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.4705	0.125	2	123.4705	0.016	2	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(H){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.1038	0.085	6	123.1038	0.007	6	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(H){1|N<2>,3|C<3>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a]S[5a])	123.1290	0.000	1	122.8740	0.130	2	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(H){2|C<3>,2|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){1|N<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.6190	0.000	1	122.8740	0.130	2	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.0371	2.589	10	122.0371	6.703	10	122.4519	3.268	141	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]C[6a])(S[5a]C[5a,6])(H){1|C<4>,3|C<3>}	S[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|C<4>}	H(C[5a]C[5a]S[5a])	123.0450	0.000	1	123.0450	0.000	1	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|B<4>}	S[5a](C[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|O<2>}	H(C[5a]C[5a]S[5a])	123.2190	0.000	1	123.2190	0.000	1	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|B<3>,1|C<3>}	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]H){1|B<3>,1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	124.1110	0.013	2	123.6773	0.116	7	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	123.6975	0.045	2	123.6773	0.116	7	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|O<2>}	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	H(C[5a]C[5a]S[5a])	123.2440	0.000	1	123.6773	0.116	7	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]S[5a])	123.4400	0.139	2	123.6773	0.116	7	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|B<3>,1|C<3>}	S[5a](C[5a,6]C[5a,6]B[6])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	123.8490	0.120	2	123.8490	0.014	2	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.9410	0.000	1	123.9295	0.000	2	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H){1|H<1>,4|C<4>}	H(C[5a]C[5a]S[5a])	123.9180	0.000	1	123.9295	0.000	2	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.7223	0.112	6	123.6669	0.032	9	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|N<3>}	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.2570	0.000	1	123.6669	0.032	9	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|O<2>}	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.7055	0.021	2	123.6669	0.032	9	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]S[5a])	113.4380	0.000	1	122.6925	9.917	43	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|N<3>,3|H<1>}	H(C[5a]C[5a]S[5a])	123.7410	0.000	1	122.6925	9.917	43	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|O<1>,2|C<4>}	H(C[5a]C[5a]S[5a])	119.5650	0.000	1	122.6925	9.917	43	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|O<2>,1|P<4>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.8180	0.000	1	122.6925	9.917	43	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|P<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.0910	0.000	1	122.6925	9.917	43	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|S<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<1>,1|S<4>}	H(C[5a]C[5a]S[5a])	122.9409	1.207	7	122.6925	9.917	43	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|S<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>,1|S<4>}	H(C[5a]C[5a]S[5a])	123.5180	0.000	1	122.6925	9.917	43	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<4>,1|N<3>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){2|N<3>,3|H<1>}	H(C[5a]C[5a]S[5a])	124.0550	0.041	2	122.6925	9.917	43	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	H(C[5a]C[5a]S[5a])	123.1850	0.000	1	122.6925	9.917	43	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|O<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	121.1626	2.650	5	122.6925	9.917	43	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|P<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.4190	0.000	1	122.6925	9.917	43	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.0155	0.186	2	122.6925	9.917	43	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]S[5a])	124.0613	0.057	3	122.6925	9.917	43	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|N<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.1910	0.192	2	122.6925	9.917	43	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){2|C<4>,3|H<1>}	H(C[5a]C[5a]S[5a])	122.8498	4.402	14	122.6925	9.917	43	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]P[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|P<2>}	S[5a](C[5a,6]C[5a,6]P[6])(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.6880	0.000	1	123.5927	0.007	3	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]P[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|P<4>}	S[5a](C[5a,6]C[5a,6]P[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.5540	0.000	1	123.5927	0.007	3	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]P[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|P<4>}	S[5a](C[5a,6]C[5a,6]P[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|S<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.5360	0.000	1	123.5927	0.007	3	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<4>,1|S<4>}	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|O<1>}	H(C[5a]C[5a]S[5a])	123.7920	0.166	4	123.4741	1.027	10	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|N<3>,1|S<2>}	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	123.2622	1.303	6	123.4741	1.027	10	123.1008	5.763	78	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.8083	0.540	9	122.8199	0.172	16	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	122.8349	0.206	7	122.8199	0.172	16	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.4350	0.000	1	122.1335	4.776	6	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(H){1|Fe<10>,2|C<3>,2|C<4>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	121.8732	2.337	5	122.1335	4.776	6	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(H){1|N<2>,1|S<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	123.1780	0.000	1	121.6465	7.919	4	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	121.1360	3.212	3	121.6465	7.919	4	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C[6])(S[5a]C[5a,6a])(H){1|C<2>,2|C<3>,2|C<4>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.8000	0.000	1	123.0820	0.159	2	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C[6])(S[5a]C[5a,6a])(H){4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	123.3640	0.000	1	123.0820	0.159	2	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(H){4|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	122.5405	0.508	2	122.5405	0.258	2	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|B<3>,1|C<3>}	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|B<3>,1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	123.8445	0.122	2	123.2199	0.555	52	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.0775	0.029	2	123.2199	0.555	52	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.6745	0.396	4	123.2199	0.555	52	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.4621	0.366	34	123.2199	0.555	52	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	122.1184	0.921	10	123.2199	0.555	52	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	121.1900	3.700	3	121.1900	13.688	3	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|B<3>,1|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|B<3>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.7179	0.159	7	122.9485	2.583	44	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.0500	0.000	1	122.9485	2.583	44	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	119.9232	1.736	4	122.9485	2.583	44	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	123.1552	1.388	32	122.9485	2.583	44	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|N<2>}	H(C[5a]C[5a]S[5a])	123.0885	0.183	2	122.1863	4.597	40	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|Br<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.2225	0.156	2	122.1863	4.597	40	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<2>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.0930	0.000	1	122.1863	4.597	40	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]S[5a])	122.9130	0.000	1	122.1863	4.597	40	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	H(C[5a]C[5a]S[5a])	123.1854	0.326	7	122.1863	4.597	40	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	H(C[5a]C[5a]S[5a])	123.3040	0.000	1	122.1863	4.597	40	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	122.9680	0.000	1	122.1863	4.597	40	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.2590	0.000	1	122.1863	4.597	40	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.8610	0.000	1	122.1863	4.597	40	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	119.1690	0.000	1	122.1863	4.597	40	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	123.4135	0.330	2	122.1863	4.597	40	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|Si<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	121.4320	0.000	1	122.1863	4.597	40	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	121.4055	2.775	19	122.1863	4.597	40	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|N<2>,1|N<3>}	S[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	118.4770	0.000	1	118.4770	0.000	1	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]S[5a])	118.0270	0.000	1	120.9110	16.635	2	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.7950	0.000	1	120.9110	16.635	2	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]I)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]I)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H){1|I<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.7240	0.000	1	123.7240	0.000	1	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|N<2>,1|O<1>,2|N<3>}	H(C[5a]C[5a]S[5a])	123.8320	0.000	1	123.8320	0.000	1	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	121.2353	3.466	3	121.2353	12.016	3	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Se)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]Se)(S[5a]C[5a,6a])(H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|Se<2>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.1990	0.000	1	123.1990	0.000	1	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.9520	0.000	1	123.9520	0.000	1	122.6964	2.884	179	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]B[5,5]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]B[5,5]N[5a])(S[5a]C[5a])(H){1|N<3>,1|N<4>,2|O<2>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|B<4>}	H(C[5a]C[5a]S[5a])	124.0700	0.112	2	124.0700	0.012	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){4|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|S<2>,3|C<3>}	H(C[5a]C[5a]S[5a])	123.6870	0.084	4	123.6870	0.007	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|B<3>,3|C<3>}	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]H){2|C<3>,2|O<2>}	H(C[5a]C[5a]S[5a])	123.7865	0.143	4	123.7865	0.021	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.0575	0.074	2	124.0575	0.006	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	123.6050	0.081	2	123.6050	0.006	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|Cl<1>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.7010	0.089	2	123.7010	0.008	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|C<3>,1|N<3>,2|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.8335	0.383	2	123.9184	0.137	14	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|C<3>,1|S<2>,2|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.8815	0.316	4	123.9184	0.137	14	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a]H)2{2|C<3>}	H(C[5a]C[5a]S[5a])	123.7182	0.075	4	123.9184	0.137	14	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|Si<4>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]H)2{1|Si<4>,1|C<3>}	H(C[5a]C[5a]S[5a])	124.1977	0.525	4	123.9184	0.137	14	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.7730	0.000	1	123.9990	0.054	9	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|Si<4>,3|C<3>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H){2|C<3>}	H(C[5a]C[5a]S[5a])	124.0272	0.230	8	123.9990	0.054	9	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]B[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]B[6])(S[5a]C[5a])(H){1|C<3>,2|H<1>,2|N<3>}	S[5a](C[5a]C[5a]H)2{1|B<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.1105	1.112	2	124.1105	1.237	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.7735	1.826	8	123.7735	3.333	8	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Br<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.4590	0.616	4	124.4590	0.380	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Br<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.4610	0.000	1	122.4610	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|Br<1>,1|P<4>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P){2|Br<1>}	H(C[5a]C[5a]S[5a])	124.2840	0.000	1	124.2840	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|H<1>,1|N<2>}	S[5a](C[5a]C[5a]H)2{1|Br<1>,1|N<2>}	H(C[5a]C[5a]S[5a])	124.7520	0.000	1	124.3880	0.265	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]H)2{1|Br<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	124.0240	0.000	1	124.3880	0.265	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	117.4500	0.000	1	122.1364	6.864	5	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,1|S<2>}	H(C[5a]C[5a]S[5a])	123.3193	0.012	3	122.1364	6.864	5	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|O<2>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<2>,1|C<3>,1|O<2>,1|S<2>}	H(C[5a]C[5a]S[5a])	123.2740	0.000	1	122.1364	6.864	5	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<2>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|C<4>}	H(C[5a]C[5a]S[5a])	123.4220	0.000	1	123.0012	0.878	10	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|C<4>}	H(C[5a]C[5a]S[5a])	123.3670	0.000	1	123.0012	0.878	10	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.2803	0.249	6	123.0012	0.878	10	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|N<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|N<4>}	H(C[5a]C[5a]S[5a])	123.1460	0.000	1	123.0012	0.878	10	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|C<3>}	H(C[5a]C[5a]S[5a])	120.3950	0.000	1	123.0012	0.878	10	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.6641	0.089	8	123.6641	0.008	8	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<2>,1|N<3>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<2>,1|C<4>}	H(C[5a]C[5a]S[5a])	123.5040	0.000	1	123.1887	0.066	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<3>,1|C<4>}	H(C[5a]C[5a]S[5a])	123.0837	0.180	3	123.1887	0.066	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<2>,1|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<2>,1|C<4>}	H(C[5a]C[5a]S[5a])	123.5640	0.000	1	123.6194	1.146	73	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<3>,1|C<4>}	H(C[5a]C[5a]S[5a])	123.9678	0.311	10	123.6194	1.146	73	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)2{2|C<3>}	H(C[5a]C[5a]S[5a])	123.6620	0.147	4	123.6194	1.146	73	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<2>,1|C<4>}	H(C[5a]C[5a]S[5a])	123.9980	0.000	1	123.6194	1.146	73	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)2{2|C<4>}	H(C[5a]C[5a]S[5a])	123.8418	0.166	6	123.6194	1.146	73	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<2>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.0470	1.793	3	123.6194	1.146	73	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.4683	1.378	38	123.6194	1.146	73	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.8341	0.302	10	123.6194	1.146	73	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]Sn)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|Sn<4>,1|H<1>}	S[5a](C[5a]C[5a]Sn)(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.0480	0.000	1	124.0480	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.0240	0.000	1	124.0860	0.008	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(H){1|C<3>,1|C<4>,2|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.1480	0.000	1	124.0860	0.008	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H){1|C<3>,1|C<4>,2|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	121.8770	2.189	2	122.4065	4.629	6	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H){1|C<3>,1|C<4>,3|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.9690	0.000	1	122.4065	4.629	6	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H){1|C<3>,1|O<2>,3|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.8780	0.000	1	122.4065	4.629	6	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H){2|H<1>,2|N<3>}	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	119.0490	0.000	1	122.4065	4.629	6	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H){2|H<1>,3|C<4>}	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.7890	0.000	1	122.4065	4.629	6	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.6720	0.000	1	123.8293	0.094	12	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){1|C<3>,1|O<2>,2|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.7175	0.339	2	123.8293	0.094	12	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){1|C<4>,1|N<3>,3|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.0540	0.000	1	123.8293	0.094	12	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){1|N<2>,1|O<2>,2|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.2565	0.125	2	123.8293	0.094	12	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.9870	0.322	2	123.8293	0.094	12	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){2|C<3>,3|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.4580	0.000	1	123.8293	0.094	12	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){2|C<4>,3|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.6153	0.050	3	123.8293	0.094	12	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.7860	0.983	9	123.6441	0.874	11	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.0055	0.084	2	123.6441	0.874	11	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<2>,1|N<3>,2|C<3>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<2>,1|C<3>}	H(C[5a]C[5a]S[5a])	123.1440	0.000	1	123.1440	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,2|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.8890	0.035	2	123.6377	0.533	26	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]H)2{1|C<3>,1|C<4>}	H(C[5a]C[5a]S[5a])	123.9186	0.243	10	123.6377	0.533	26	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a]H)2{2|C<3>}	H(C[5a]C[5a]S[5a])	123.6180	0.235	8	123.6377	0.533	26	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){2|C<3>,2|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	122.7897	1.686	4	123.6377	0.533	26	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){2|H<1>,2|N<2>}	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.7565	0.217	2	123.6377	0.533	26	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|N<3>,3|C<3>}	S[5a](C[5a]C[5a]N[6])(C[5a]C[5a]H){2|C<3>,2|C<4>}	H(C[5a]C[5a]S[5a])	123.5180	0.000	1	123.5180	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(H){1|Cl<1>,1|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){2|Cl<1>,1|C<3>,1|S<2>}	H(C[5a]C[5a]S[5a])	124.2450	0.000	1	124.2450	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(H){1|Cl<1>,1|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|Cl<1>}	H(C[5a]C[5a]S[5a])	124.3420	0.000	1	124.3420	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]F)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]F)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|F<1>,1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	125.1570	0.000	1	125.1570	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]F)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]F)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|F<1>,1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	125.0730	0.000	1	125.0730	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5,5]C[5a])(C[5a]C[5a]H){1|O<2>,2|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	117.3260	0.000	1	117.3260	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<3>,1|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|B<3>,1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	124.0110	0.000	1	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Br<1>,1|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|Br<1>,1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	117.4730	0.000	1	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<2>,1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	122.8107	2.690	8	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[5a]C[5a]S[5a])	124.0350	0.000	1	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	123.1880	1.596	8	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.0640	0.141	2	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	120.0981	3.432	9	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.7970	0.369	20	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.8053	0.451	4	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.6768	1.499	77	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.5116	0.561	10	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|N<2>,1|O<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.4565	1.207	2	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|N<2>,1|S<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	121.9770	3.146	3	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.8088	0.736	4	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){2|H<1>,2|N<2>}	H(C[5a]C[5a]S[5a])	123.9330	0.000	1	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	H(C[5a]C[5a]S[5a])	123.8080	0.000	1	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|O<2>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	H(C[5a]C[5a]S[5a])	123.6040	0.000	1	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|O<2>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>,1|S<2>}	H(C[5a]C[5a]S[5a])	119.3825	2.234	2	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|P<3>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|P<3>,1|S<2>}	H(C[5a]C[5a]S[5a])	124.0640	0.117	2	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<2>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,2|S<2>}	H(C[5a]C[5a]S[5a])	123.9896	0.105	5	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<4>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|H<1>,1|N<2>,1|O<2>,1|S<4>}	H(C[5a]C[5a]S[5a])	123.8835	0.011	2	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ge<4>,1|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|Ge<4>,1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	120.1365	1.032	2	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ir<6>,1|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|Ir<6>,1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	124.3750	0.000	1	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pd<4>,1|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|Pd<4>,1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	124.0790	0.000	1	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ru<6>,1|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|Ru<6>,1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	124.3290	0.000	1	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a]S[5a])	124.0667	0.213	4	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	H(C[5a]C[5a]S[5a])	123.9525	0.249	14	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.2300	0.139	7	123.4134	3.091	194	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]As)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|As<4>,1|H<1>}	S[5a](C[5a]C[5a]As)(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]S[5a])	124.0435	0.279	2	124.0435	0.078	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<3>,1|C<3>}	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.8445	0.042	2	124.0653	0.096	6	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<3>,1|H<1>}	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]S[5a])	123.8600	0.000	1	124.0653	0.096	6	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<4>,1|H<1>}	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]S[5a])	124.2810	0.316	3	124.0653	0.096	6	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<3>,1|C<4>}	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|O<2>}	H(C[5a]C[5a]S[5a])	124.2370	0.000	1	124.2313	0.007	3	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<4>,1|H<1>}	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]H){1|C<3>,1|N<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.2285	0.114	2	124.2313	0.007	3	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<3>,1|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|B<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.2250	0.000	1	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Br<1>,1|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.5825	0.332	29	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<2>,1|H<1>}	H(C[5a]C[5a]S[5a])	121.5740	3.791	3	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.9188	0.195	4	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.8615	0.190	2	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]S[5a])	123.4550	0.000	1	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.7897	0.371	10	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.8950	0.357	24	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]S[5a])	123.2934	1.820	370	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	123.2534	0.236	5	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|O<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|O<2>}	H(C[5a]C[5a]S[5a])	121.5589	1.547	7	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]S[5a])	123.8834	1.031	99	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	124.3255	0.057	2	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|O<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|O<2>}	H(C[5a]C[5a]S[5a])	123.2094	1.665	7	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Cl<1>,1|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Cl<1>,1|H<1>}	H(C[5a]C[5a]S[5a])	122.2620	2.976	4	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ir<8>,1|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Ir<8>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.6995	0.083	2	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pt<4>,1|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Pt<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.1426	0.267	5	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Rh<8>,1|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Rh<8>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.4340	0.038	2	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ru<6>,1|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Ru<6>,1|H<1>}	H(C[5a]C[5a]S[5a])	122.9330	0.000	1	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Se<2>,1|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Se<2>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.8010	0.000	1	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Se<4>,1|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Se<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.8610	0.000	1	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<2>,1|H<1>}	H(C[5a]C[5a]S[5a])	120.3940	3.082	3	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.2763	1.339	9	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.0620	0.211	4	123.4042	2.627	596	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[3])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[3])(C[5a]C[5a]H){1|O<2>,2|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.7640	0.000	1	123.7640	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[4])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[4])(C[5a]C[5a]H){1|O<2>,2|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.6070	0.000	1	123.6070	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	H(C[5a]C[5a]S[5a])	123.9250	0.115	2	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.1470	0.000	1	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<4>}	H(C[5a]C[5a]S[5a])	123.8840	0.000	1	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.6730	0.321	2	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.9554	0.310	8	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.4650	0.000	1	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|P<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.8150	0.410	8	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|P<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.4330	0.295	5	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	120.6382	5.485	6	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.8140	0.207	4	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.9565	0.064	2	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|N<2>,1|P<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.5610	0.000	1	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|N<3>,1|S<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.4070	0.000	1	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|Se<2>,1|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.1700	0.000	1	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|Se<2>,1|N<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.7300	0.117	2	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.1433	1.962	14	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|H<1>,2|N<2>}	H(C[5a]C[5a]S[5a])	123.9520	0.000	1	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|H<1>,2|N<3>}	H(C[5a]C[5a]S[5a])	123.7120	0.081	2	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|O<2>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.9485	0.135	2	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|P<4>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|O<2>,1|P<4>}	H(C[5a]C[5a]S[5a])	123.7990	0.000	1	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.6930	0.000	1	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]S[5a])	123.3765	0.138	2	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|N<3>,3|H<1>}	H(C[5a]C[5a]S[5a])	122.2580	0.000	1	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<2>,3|H<1>}	H(C[5a]C[5a]S[5a])	123.5550	0.000	1	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<3>,3|H<1>}	H(C[5a]C[5a]S[5a])	124.0069	0.203	8	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<4>,3|H<1>}	H(C[5a]C[5a]S[5a])	123.3530	0.000	1	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|O<2>,3|H<1>}	H(C[5a]C[5a]S[5a])	123.9174	0.494	5	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.6860	0.000	1	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|O<2>,2|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.0065	0.199	2	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|Ru<8>,2|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.1460	0.000	1	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<4>,3|H<1>}	H(C[5a]C[5a]S[5a])	123.7957	0.587	4	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|N<3>,3|H<1>}	H(C[5a]C[5a]S[5a])	124.2520	0.000	1	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|O<2>,3|H<1>}	H(C[5a]C[5a]S[5a])	123.8410	0.000	1	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<4>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]S[5a])	124.4870	0.000	1	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<4>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|N<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.3408	0.157	5	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<4>}	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|Ru<7>,1|C<5>,1|H<1>,2|C<4>}	H(C[5a]C[5a]S[5a])	124.1925	0.691	4	123.5772	2.677	104	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Au<4>,1|C<3>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Au<4>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	123.9510	0.000	1	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.6660	0.376	2	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.0505	0.092	4	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.7250	0.010	2	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.2255	0.453	2	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|N<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.1250	0.000	1	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.7235	0.006	2	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.7531	0.736	10	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	121.8130	0.000	1	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|H<1>,2|N<2>}	H(C[5a]C[5a]S[5a])	125.8410	0.000	2	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.1280	0.000	1	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]S[5a])	123.3700	0.509	2	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|N<3>,3|H<1>}	H(C[5a]C[5a]S[5a])	122.9967	0.608	4	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|N<3>,3|H<1>}	H(C[5a]C[5a]S[5a])	122.6723	0.843	3	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|O<2>,3|H<1>}	H(C[5a]C[5a]S[5a])	123.4235	1.003	2	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.8240	0.000	1	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a]S[5a])	123.8920	0.229	6	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<4>,3|H<1>}	H(C[5a]C[5a]S[5a])	124.3140	0.000	1	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|N<3>,3|H<1>}	H(C[5a]C[5a]S[5a])	124.0933	0.106	3	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ir<6>,1|C<3>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Ir<6>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	123.5648	0.186	12	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ir<6>,1|C<3>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Ir<6>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]S[5a])	123.2822	0.374	6	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pd<4>,1|C<3>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Pd<4>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	121.1410	4.018	5	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pt<4>,1|C<3>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Pt<4>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	123.6270	0.171	17	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Re<6>,1|C<3>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Re<6>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	123.2380	0.000	1	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ru<5>,1|C<3>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Ru<5>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	123.0240	0.000	1	123.4953	1.397	92	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[5a]C[5a]S[5a])	124.4280	0.000	1	123.8151	0.506	115	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.2192	0.292	10	123.8151	0.506	115	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.6431	0.935	42	123.8151	0.506	115	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.8278	0.564	54	123.8151	0.506	115	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pd<4>,1|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Pd<4>,1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]S[5a])	123.6210	0.000	1	123.8151	0.506	115	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pt<4>,1|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Pt<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.0335	0.291	4	123.8151	0.506	115	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	124.2150	0.145	3	123.8151	0.506	115	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Cl<1>,1|C<4>}	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.4680	0.552	2	123.4680	0.304	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]Fe)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Fe<7>,1|H<1>}	S[5a](C[5a]C[5a]Fe)(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]S[5a])	124.1250	0.000	1	124.1250	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]I)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|I<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]I){1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.3015	0.035	2	124.0375	0.556	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]I)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|I<2>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]I){2|H<1>}	H(C[5a]C[5a]S[5a])	124.6070	0.000	1	124.0375	0.556	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]I)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|I<1>,1|N<3>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]I){1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	122.9400	0.000	1	124.0375	0.556	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|N<2>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<2>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.6925	0.192	2	123.7072	0.063	10	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.7136	0.306	5	123.7072	0.063	10	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|N<3>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.3910	0.000	1	123.7072	0.063	10	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){2|H<1>}	H(C[5a]C[5a]S[5a])	123.8640	0.059	2	123.7072	0.063	10	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]O)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|O<2>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]O){2|H<1>}	H(C[5a]C[5a]S[5a])	117.7340	0.000	1	117.7340	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Br<1>,1|P<4>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P){1|Br<1>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.5280	0.000	1	123.5652	0.313	18	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|P<3>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P){2|H<1>}	H(C[5a]C[5a]S[5a])	122.8160	0.417	2	123.5652	0.313	18	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|P<4>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P){2|H<1>}	H(C[5a]C[5a]S[5a])	123.6652	0.566	13	123.5652	0.313	18	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|N<3>,1|P<3>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P){1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	123.6830	0.144	2	123.5652	0.313	18	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<2>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.0245	0.153	4	123.5774	0.778	16	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<3>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.8355	0.169	2	123.5774	0.778	16	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|S<2>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	122.8203	1.535	4	123.5774	0.778	16	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|S<2>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){2|H<1>}	H(C[5a]C[5a]S[5a])	123.8132	0.579	4	123.5774	0.778	16	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|S<4>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){2|H<1>}	H(C[5a]C[5a]S[5a])	123.4680	0.170	2	123.5774	0.778	16	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<4>,1|H<1>}	S[5a](C[5a]C[5a]H)2{1|B<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	126.7190	1.356	2	124.7921	1.997	94	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<2>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.4847	1.991	3	124.7921	1.997	94	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.8326	1.538	63	124.7921	1.997	94	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.7546	0.614	20	124.7921	1.997	94	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]H)2{1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	124.4535	0.245	2	124.7921	1.997	94	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|O<2>}	S[5a](C[5a]C[5a]H)2{1|H<1>,1|O<2>}	H(C[5a]C[5a]S[5a])	123.0820	1.413	3	124.7921	1.997	94	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|S<2>}	S[5a](C[5a]C[5a]H)2{1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	125.8620	0.000	1	124.7921	1.997	94	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ru<9>,1|N<3>}	S[5a](C[5a]C[5a]N[5])(C[5a]C[5a]H){1|Ru<9>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.9120	1.539	3	122.9120	2.368	3	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.7730	0.000	1	123.2932	0.466	5	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.9930	0.000	1	123.2932	0.466	5	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	122.9000	0.584	3	123.2932	0.466	5	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]P[3])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|P<4>}	S[5a](C[5a]C[5a]P[3])(C[5a]C[5a]H){1|W<6>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.9385	0.329	2	123.9385	0.108	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]P[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|P<4>}	S[5a](C[5a]C[5a]P[5])(C[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.0140	0.000	1	124.0140	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]Pd)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pd<4>,1|C<3>}	S[5a](C[5a]C[5a]Pd)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.8935	0.052	2	124.8935	0.003	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]Ru)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ru<9>,1|N<3>}	S[5a](C[5a]C[5a]Ru)(C[5a]C[5a]H){1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	124.1220	0.000	1	124.1220	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]Se)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Se<2>,1|C<3>}	S[5a](C[5a]C[5a]Se)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	117.6840	0.000	1	121.8593	13.270	3	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]Se)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Se<2>,1|H<1>}	S[5a](C[5a]C[5a]Se)(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]S[5a])	123.9470	0.624	2	121.8593	13.270	3	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Si<3>,1|H<1>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]S[5a])	124.2590	0.000	1	124.4200	0.052	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Si<4>,1|B<4>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H){1|B<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.5810	0.000	1	124.4200	0.052	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[6,6]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	S[5a](C[5a]C[6,6]C[5a])(C[5a]C[5a]H){1|C<4>,2|H<1>,2|O<2>}	H(C[5a]C[5a]S[5a])	123.8490	0.000	1	123.8490	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]S[5a])	124.7500	0.000	1	124.7500	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(H){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]H)2{1|Br<1>,1|N<2>}	H(C[5a]C[5a]S[5a])	123.9040	0.000	1	123.9040	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|H<1>,1|N<2>,2|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	H(C[5a]C[5a]S[5a])	124.8690	0.000	1	124.8690	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|H<1>,1|N<2>,1|N<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>}	H(C[5a]C[5a]S[5a])	124.8230	0.000	1	124.8230	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	H(C[5a]C[5a]S[5a])	124.2750	0.215	4	124.3448	0.059	5	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,2|N<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	H(C[5a]C[5a]S[5a])	124.6240	0.000	1	124.3448	0.059	5	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|Br<1>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]H)2{1|Br<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	124.3260	0.000	1	124.4088	0.035	5	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,2|H<1>}	S[5a](C[5a]C[5a]H)2{1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	124.5865	0.179	2	124.4088	0.035	5	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<3>}	S[5a](C[5a]C[5a]H)2{2|N<3>}	H(C[5a]C[5a]S[5a])	124.2725	0.013	2	124.4088	0.035	5	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|S<2>,2|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a]S[5a])	124.5480	0.621	3	124.5480	0.386	3	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|S<2>}	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a]S[5a])	125.1490	0.209	2	125.1490	0.044	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]S[5a])	124.4180	0.000	1	124.4415	0.001	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<3>,1|O<2>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]S[5a])	124.4650	0.000	1	124.4415	0.001	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<2>,1|C<3>,1|O<2>,1|S<2>}	H(C[5a]C[5a]S[5a])	124.0172	0.567	5	124.0172	0.321	5	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|C<2>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|O<2>}	H(C[5a]C[5a]S[5a])	120.5530	0.000	1	122.6075	8.442	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|C<4>,1|O<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|O<2>}	H(C[5a]C[5a]S[5a])	124.6620	0.000	1	122.6075	8.442	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|H<1>,1|O<2>}	S[5a](C[5a]C[5a]H)2{2|O<2>}	H(C[5a]C[5a]S[5a])	122.3107	2.124	4	122.1923	9.344	7	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){2|H<1>}	S[5a](C[5a]C[5a]H)2{1|H<1>,1|O<2>}	H(C[5a]C[5a]S[5a])	122.0343	4.604	3	122.1923	9.344	7	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(H){1|H<1>,1|P<4>}	S[5a](C[5a]C[5a]H)2{2|P<4>}	H(C[5a]C[5a]S[5a])	124.3880	0.158	3	124.3880	0.025	3	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(H){1|H<1>,1|S<2>}	S[5a](C[5a]C[5a]H)2{2|S<2>}	H(C[5a]C[5a]S[5a])	123.9222	0.219	4	123.9034	0.038	5	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(H){2|H<1>}	S[5a](C[5a]C[5a]H)2{1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	123.8280	0.000	1	123.9034	0.038	5	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]S[5a])(S[5a]C[5a])(H){1|C<3>,1|O<1>,1|S<2>}	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O){1|C<3>}	H(C[5a]C[5a]S[5a])	116.0330	0.000	1	116.0330	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Si)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Si)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)2{1|Si<4>,1|C<3>}	H(C[5a]C[5a]S[5a])	123.4973	0.510	4	123.4973	0.260	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2){1|N<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.2955	0.108	2	123.0755	7.021	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2){3|C<3>}	H(C[5a]C[5a]S[5a])	121.8555	3.886	2	123.0755	7.021	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|C<4>,2|C<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>}	H(C[5a]C[5a]S[5a])	122.8297	2.948	3	123.2235	6.414	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){3|C<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>}	H(C[5a]C[5a]S[5a])	124.4050	0.000	1	123.2235	6.414	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	H(C[5a]C[5a]S[5a])	124.9697	0.082	3	124.3937	0.068	48	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<2>,2|C<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	H(C[5a]C[5a]S[5a])	124.3083	0.153	4	124.3937	0.068	48	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	H(C[5a]C[5a]S[5a])	124.3599	0.225	41	124.3937	0.068	48	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|S<2>,2|C<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|C<3>}	H(C[5a]C[5a]S[5a])	124.5360	0.000	1	124.5360	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){3|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<3>,1|N<2>,1|S<2>}	H(C[5a]C[5a]S[5a])	122.6465	2.532	2	123.5740	3.291	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){3|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.5015	0.141	2	123.5740	3.291	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a]S[5a])	124.4848	0.266	5	124.4848	0.071	5	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|Br<1>,2|C<3>}	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]H){1|C<3>}	H(C[5a]C[5a]S[5a])	124.5470	0.000	1	124.5470	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|C<4>,2|C<3>}	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	124.4780	0.235	2	124.4780	0.055	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]S[5a])	124.3392	0.229	14	124.2950	0.052	17	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a]S[5a])	124.0887	0.046	3	124.2950	0.052	17	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]H){1|C<4>,2|C<3>}	H(C[5a]C[5a]S[5a])	121.0550	0.000	1	121.0550	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,1|O<1>}	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O){1|C<3>}	H(C[5a]C[5a]S[5a])	119.1280	2.447	2	119.6473	3.802	3	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(H){1|O<1>,2|C<3>}	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O){1|C<3>}	H(C[5a]C[5a]S[5a])	120.6860	0.000	1	119.6473	3.802	3	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(H){1|C<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Br<1>}	H(C[5a]C[5a]S[5a])	125.4020	0.348	2	125.4020	0.121	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>}	H(C[5a]C[5a]S[5a])	124.5050	0.285	3	125.0193	0.176	43	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<4>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>}	H(C[5a]C[5a]S[5a])	125.0578	0.404	40	125.0193	0.176	43	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>}	H(C[5a]C[5a]S[5a])	125.0840	0.274	2	125.0840	0.075	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<2>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	H(C[5a]C[5a]S[5a])	123.7199	1.612	9	123.1520	8.607	30	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	H(C[5a]C[5a]S[5a])	124.4764	0.873	7	123.1520	8.607	30	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	H(C[5a]C[5a]S[5a])	122.1248	3.866	14	123.1520	8.607	30	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<4>,1|N<2>,1|S<2>}	H(C[5a]C[5a]S[5a])	122.5745	2.536	2	122.5745	6.433	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.5180	0.486	5	124.5072	0.189	6	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a]S[5a])	124.4530	0.000	1	124.5072	0.189	6	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<4>}	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	125.3503	0.585	3	125.3503	0.342	3	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a]S[5a])	124.8470	0.000	1	124.7030	0.153	5	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<4>}	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<4>}	H(C[5a]C[5a]S[5a])	124.6670	0.442	4	124.7030	0.153	5	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|Cl<1>}	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H){1|C<4>}	H(C[5a]C[5a]S[5a])	124.7170	0.000	1	124.7170	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]S[5a])	124.4650	0.000	1	124.4650	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[4])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C[4])(S[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<4>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	H(C[5a]C[5a]S[5a])	124.4856	0.142	5	124.4856	0.020	5	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(H){1|H<1>,2|N<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>}	H(C[5a]C[5a]S[5a])	123.5910	2.240	3	123.5910	5.017	3	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(H){1|C<3>,2|N<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	H(C[5a]C[5a]S[5a])	124.9940	0.062	2	124.9940	0.004	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5,6]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	S[5a](C[5a]C[5,6]N[5a])(C[5a]C[5a]H){2|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	125.1010	0.000	1	125.1010	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>}	H(C[5a]C[5a]S[5a])	124.8095	0.240	8	124.8247	0.077	12	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>}	H(C[5a]C[5a]S[5a])	124.8550	0.384	4	124.8247	0.077	12	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<2>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	H(C[5a]C[5a]S[5a])	123.3163	3.150	12	124.2500	3.308	63	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	H(C[5a]C[5a]S[5a])	124.4781	1.314	49	124.2500	3.308	63	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<4>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	H(C[5a]C[5a]S[5a])	124.2650	0.010	2	124.2500	3.308	63	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]O)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>,1|O<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]O){1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.4430	0.000	1	124.4430	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|P<4>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|H<1>}	H(C[5a]C[5a]S[5a])	124.8420	0.000	1	124.8420	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|S<2>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|H<1>}	H(C[5a]C[5a]S[5a])	125.1393	0.172	4	124.9134	0.094	7	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|S<4>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|H<1>}	H(C[5a]C[5a]S[5a])	124.6123	0.028	3	124.9134	0.094	7	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	124.9760	0.066	3	124.8875	0.024	8	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|H<1>,1|N<2>,1|S<2>}	H(C[5a]C[5a]S[5a])	124.6770	0.000	1	124.8875	0.024	8	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.8738	0.175	4	124.8875	0.024	8	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.9185	0.265	4	124.9185	0.070	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.8995	0.022	2	125.0288	0.027	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|N<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	125.2420	0.000	1	125.0288	0.027	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){2|H<1>,2|N<3>}	H(C[5a]C[5a]S[5a])	125.0740	0.000	1	125.0288	0.027	4	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	124.4982	0.448	6	123.2781	16.364	9	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a]S[5a])	112.5470	0.000	1	123.2781	16.364	9	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|O<2>}	H(C[5a]C[5a]S[5a])	124.9835	0.060	2	123.2781	16.364	9	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<3>}	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.5380	0.000	1	124.5380	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H){1|N<3>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|O<2>}	H(C[5a]C[5a]S[5a])	125.5005	0.006	2	125.5005	0.000	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H){1|N<2>,1|S<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|N<2>,1|O<1>}	H(C[5a]C[5a]S[5a])	114.6290	0.000	1	114.6290	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H){1|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<2>,1|O<2>,1|S<2>}	H(C[5a]C[5a]S[5a])	125.0480	0.000	1	125.0480	0.000	1	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(H){1|O<1>}	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O){1|C<3>}	H(C[5a]C[5a]S[5a])	120.3867	0.447	3	120.3867	0.200	3	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	951	0:SP2_SP-NON_SP2	C[5a]	S[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(H){1|C<3>,1|O<1>,1|S<2>}	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O){1|C<3>}	H(C[5a]C[5a]S[5a])	120.7785	0.095	2	120.7785	0.009	2	123.6879	2.493	1865	123.4710	3.047	2532	123.4376	3.080	2597	123.4376	3.080	2597
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	2:2:4:	3:3:	3:1:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:Cl-1:O-1:O-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SClOO)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(Cl)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SClOO){1|N<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(Cl)(O)2	121.8290	0.000	1	121.8290	0.000	1	121.8290	0.000	1	121.8290	0.000	1	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	2:2:4:	3:3:	3:2:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:N-2:O-1:O-1:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(SNOO)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(NH)(O)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(SNOO){1|C<3>,1|N<2>}	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S){2|C<3>}	S(C[5a]N[5a]S[5a])(NH)(O)2	118.2700	0.000	1	118.2700	0.000	1	118.2700	0.000	1	120.3237	1.979	4	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	2:2:4:	3:3:	3:2:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:O-1:O-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(NH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(NH)(O)2	121.4480	0.000	1	121.0083	0.157	3	121.0083	0.157	3	120.3237	1.979	4	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	2:2:4:	3:3:	3:2:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:O-1:O-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(NH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(NH)(O)2	120.7885	0.155	2	121.0083	0.157	3	121.0083	0.157	3	120.3237	1.979	4	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	2:2:4:	3:3:	3:3:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC[6a]OO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC[6a]OO){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	119.1900	0.000	1	119.1900	0.000	1	119.1900	0.000	1	121.5261	1.499	36	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	2:2:4:	3:3:	3:3:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[5a]OO)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])2(O)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[5a]OO){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|H<1>}	S(C[5a]N[5a]S[5a])2(O)2	120.3195	0.409	2	120.3195	0.168	2	120.3195	0.168	2	121.5261	1.499	36	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	2:2:4:	3:3:	3:3:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[6a]OO)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[6a]OO){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|H<1>}	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	120.7350	0.000	1	120.7350	0.000	1	120.7350	0.000	1	121.5261	1.499	36	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	2:2:4:	3:3:	3:3:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:O-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(NCC)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(NCC)(O)2	119.5840	0.000	1	119.5840	0.000	1	121.6993	1.366	32	121.5261	1.499	36	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	2:2:4:	3:3:	3:3:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:O-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(NHH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(NHH)(O)2	121.6773	1.099	29	121.6773	1.208	29	121.6993	1.366	32	121.5261	1.499	36	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	2:2:4:	3:3:	3:3:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:O-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(NHS)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(NHS)(O)2	123.0750	0.492	2	123.0750	0.242	2	121.6993	1.366	32	121.5261	1.499	36	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	2:2:4:	3:3:	3:4:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CCFH)(O)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	S(C[5a]N[5a]S[5a])(CCFH)(O)2	118.9000	0.000	1	118.9000	0.000	1	119.9062	1.032	9	119.9062	1.032	9	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	2:2:4:	3:3:	3:4:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	S(C[5a]N[5a]S[5a])(CCHH)(O)2	119.9070	1.020	7	119.9070	1.040	7	119.9062	1.032	9	119.9062	1.032	9	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	2:2:4:	3:3:	3:4:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])(CC[5]FH)(O)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	S(C[5a]N[5a]S[5a])(CC[5]FH)(O)2	120.9070	0.000	1	120.9070	0.000	1	119.9062	1.032	9	119.9062	1.032	9	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	3:2:4:	3:3:	3:2:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(NC[6a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){2|H<1>}	S(C[5a]C[5a]S[5a])(NC[6a])(O)2	120.7770	0.000	1	120.7770	0.000	1	120.7770	0.000	1	121.0675	0.169	2	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	3:2:4:	3:3:	3:2:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SO3)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(OH)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SO3){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]S){2|H<1>}	S(C[5a]C[5a]S[5a])(OH)(O)2	121.3580	0.000	1	121.3580	0.000	1	121.3580	0.000	1	121.0675	0.169	2	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	3:2:4:	3:3:	3:3:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a,6]-3:C[5a]-3:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO)	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(NHH)(O)2	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO){1|C<4>,1|S<4>}	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]S){1|C<4>,1|H<1>,1|N<3>,2|O<1>}	S(C[5a]C[5a]S[5a])(NHH)(O)2	119.9460	0.000	1	119.6597	0.069	3	119.6597	0.069	3	120.7812	2.023	12	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	3:2:4:	3:3:	3:3:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a,6]-3:C[5a]-3:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO)	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(NHH)(O)2	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO){1|C<4>,1|S<4>}	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]S){1|H<1>,2|C<4>,2|O<1>}	S(C[5a]C[5a]S[5a])(NHH)(O)2	119.5165	0.120	2	119.6597	0.069	3	119.6597	0.069	3	120.7812	2.023	12	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	3:2:4:	3:3:	3:3:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SC[6a]OO)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SC[6a]OO){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S){1|C<4>,2|C<3>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	119.6780	0.000	1	119.6780	0.000	1	121.2740	5.094	2	120.7812	2.023	12	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	3:2:4:	3:3:	3:3:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(SC[6a]OO)	S[5a](C[5a]C[5a]S)(C[5a]N[5a]N)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(SC[6a]OO){1|N<3>}	S[5a](C[5a]C[5a]S)(C[5a]N[5a]N){1|H<1>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	122.8700	0.000	1	122.8700	0.000	1	121.2740	5.094	2	120.7812	2.023	12	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	3:2:4:	3:3:	3:3:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]S){2|H<1>}	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	121.8630	0.000	1	121.5227	3.197	3	121.4078	1.699	6	120.7812	2.023	12	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	3:2:4:	3:3:	3:3:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){2|Br<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]S){1|Br<1>,1|H<1>}	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	121.3525	2.494	2	121.5227	3.197	3	121.4078	1.699	6	120.7812	2.023	12	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	3:2:4:	3:3:	3:3:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(NC[6a]S)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]S){2|H<1>}	S(C[5a]C[5a]S[5a])(NC[6a]S)(O)2	121.5240	1.305	2	121.5240	1.704	2	121.4078	1.699	6	120.7812	2.023	12	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	3:2:4:	3:3:	3:3:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(NCH)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){2|H<1>}	S(C[5a]C[5a]S[5a])(NCH)(O)2	120.8310	0.000	1	120.8310	0.000	1	121.4078	1.699	6	120.7812	2.023	12	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	3:2:4:	3:3:	3:3:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SN[5]OO)	S[5a](C[5a]C[5a]S)(C[5a]N[5a]C)	S(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SN[5]OO){1|C<4>}	S[5a](C[5a]C[5a]S)(C[5a]N[5a]C){1|C<4>}	S(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)2	119.4000	0.000	1	119.4000	0.000	1	119.4000	0.000	1	120.7812	2.023	12	120.9631	2.556	65	120.9631	2.556	65
727	181	952	0:SP2_SP2_SP3	C[5a]	S[5a]	S	3:2:4:	3:3:	3:4:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SCOO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)	S(C[5a]C[5a]S[5a])(CCHH)(O)2	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SCOO){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S){1|H<1>,1|S<4>,2|C<3>}	S(C[5a]C[5a]S[5a])(CCHH)(O)2	113.8750	0.000	1	113.8750	0.000	1	113.8750	0.000	1	113.8750	0.000	1	120.9631	2.556	65	120.9631	2.556	65
727	181	953	0:SP2_SP-NON_SP2	C[5a]	S[5a]	I	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:I-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(IC[6a])	S[5a](C[5a]C[5a]H)(C[5a]C[5a]I)	I(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(IC[6a]){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]I){2|H<1>}	I(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	122.4950	0.000	1	122.4950	0.000	1	122.4950	0.000	1	122.4950	0.000	1	122.4950	0.000	1	122.4950	0.000	1
727	181	955	0:SP2_SP2_SP3	C[5,5a]	S[5a]	P[5]	3:4:2:	3:3:	3:3:3:1:	C[5,5a]-3:P[5]-4:S[5a]-2:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(P[5]C[5,5a]C[6a]O)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]P[5])	P[5](C[5,5a]C[5,5a]S[5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(P[5]C[5,5a]C[6a]O)(S[5a]C[5a,6a]){1|S<2>,5|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]P[5]){1|H<1>,1|O<1>,5|C<3>}	P[5](C[5,5a]C[5,5a]S[5a])2(C[6a]C[6a]2)(O){2|H<1>,6|C<3>}	129.4950	0.429	2	129.4950	0.184	2	129.4950	0.184	2	129.4950	0.184	2	129.4950	0.184	2	124.9170	30.688	4
727	181	955	0:SP2_SP2_SP3	C[5a]	S[5a]	P[5]	3:2:4:	3:3:	3:4:4:1:	C[5a]-3:S[5a]-2:P[5]-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5]-4:C[5]-4:O-1:	C[5a](C[5a]C[5a,6a]P[5])(S[5a]C[5a,6a])(P[5]C[5]2O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P[5])	P[5](C[5a]C[5a]S[5a])(C[5]C[5]CH)2(O)	C[5a](C[5a]C[5a,6a]P[5])(S[5a]C[5a,6a])(P[5]C[5]2O){2|C<3>,2|H<1>,6|C<4>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P[5]){1|H<1>,1|O<1>,1|P<3>,2|C<3>,2|C<4>}	P[5](C[5a]C[5a]S[5a])(C[5]C[5]CH)2(O){1|P<3>,2|C<3>,4|H<1>}	118.3330	0.000	1	118.3330	0.000	1	118.3330	0.000	1	118.3330	0.000	1	120.3390	8.048	2	124.9170	30.688	4
727	181	955	0:SP2_SP2_SP3	C[5a]	S[5a]	P[5]	4:3:2:	3:3:	3:3:3:1:	P[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:O-1:	C[5a](P[5]C[5,5a]2O)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]P[5])(C[5a]C[5a]H)	P[5](C[5,5a]C[5,5a]C[5a])2(C[5a]C[5a]S[5a])(O)	C[5a](P[5]C[5,5a]2O)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	S[5a](C[5a]C[5a]P[5])(C[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[5a]C[5a]S[5a])(O){2|S<2>,3|H<1>,4|C<3>}	122.3450	0.000	1	122.3450	0.000	1	122.3450	0.000	1	122.3450	0.000	1	120.3390	8.048	2	124.9170	30.688	4
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]N[5a])(NHH)	S[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]N[5a])(NHH){1|N<3>}	S[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|N<3>}	N(C[5a]N[5a]S[5a])(H)2	124.0550	0.000	1	124.0550	0.000	1	124.0550	0.000	1	124.0550	0.000	1	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H)	S[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H){1|C<4>}	S[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|C<4>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	123.1708	2.487	6	123.1400	4.572	8	123.1400	4.572	8	123.1400	4.572	8	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H)	S[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H){1|N<3>}	S[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|N<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	123.0475	1.023	2	123.1400	4.572	8	123.1400	4.572	8	123.1400	4.572	8	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(NHH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(NHH){1|C<3>,1|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]N){1|C<3>,1|C<4>,2|H<1>}	N(C[5a]N[5a]S[5a])(H)2	120.8900	0.409	2	120.8900	0.167	2	120.8900	0.167	2	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]N){1|N<3>,2|C<3>}	N(C[5a]N[5a]S[5a])(H)2	120.1140	0.000	1	120.1140	0.000	1	120.3632	1.455	35	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(H)2	120.3705	1.224	34	120.3705	1.498	34	120.3632	1.455	35	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]N[5a]N){1|C<3>,1|H<1>,1|S<2>}	N(C[5a]N[5a]S[5a])(H)2	123.2030	0.089	2	123.2030	0.008	2	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(H)2	121.4835	0.754	2	121.9433	1.193	14	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(H)2	121.5270	0.142	4	121.9433	1.193	14	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(H)2	123.7157	0.664	3	121.9433	1.193	14	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(H)2	121.8087	0.530	3	121.9433	1.193	14	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(H)2	120.7790	0.359	2	121.9433	1.193	14	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){3|C<3>}	N(C[5a]N[5a]S[5a])(H)2	120.9165	0.032	2	120.9165	0.001	2	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(H)2	120.9003	0.877	22	121.2623	1.271	31	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(H)2	122.3778	1.616	5	121.2623	1.271	31	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(H)2	121.8588	0.573	4	121.2623	1.271	31	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(H)2	122.1630	0.000	1	122.1630	0.000	1	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|N<2>,2|C<3>}	N(C[5a]N[5a]S[5a])(H)2	120.0310	0.000	1	119.7680	0.138	2	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	N(C[5a]N[5a]S[5a])(H)2	119.5050	0.000	1	119.7680	0.138	2	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|H<1>,1|P<3>}	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(H)2	121.7193	0.475	3	121.7193	0.226	3	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]S)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|H<1>,1|S<4>}	S[5a](C[5a]C[5a]S)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(H)2	121.7830	0.000	1	121.7830	0.000	1	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|N<2>,1|S<2>}	N(C[5a]N[5a]S[5a])(H)2	122.2900	0.000	1	122.9590	0.389	3	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]S[5a])(H)2	123.2935	0.326	2	122.9590	0.389	3	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]S[5a])(H)2	122.2796	0.687	21	122.2796	0.471	21	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	122.0107	0.674	6	122.0107	0.455	6	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|H<1>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	122.6884	0.817	5	122.6884	0.667	5	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|H<1>,1|O<1>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O){1|H<1>}	N(C[5a]N[5a]S[5a])(H)2	121.5535	0.035	2	121.5535	0.001	2	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]P)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|P<4>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]P)	N(C[5a]N[5a]S[5a])(H)2	122.5450	0.000	1	122.5450	0.000	1	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|S<1>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(H)2	123.2710	0.000	1	122.7581	0.215	7	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|S<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(H)2	122.7176	0.481	5	122.7581	0.215	7	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|S<4>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(H)2	122.4480	0.000	1	122.7581	0.215	7	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|N<2>}	S[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]S[5a])(H)2	121.2455	0.722	2	121.2455	0.521	2	121.8730	1.123	103	121.4815	1.615	140	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NC)(H)	119.1305	0.728	2	119.1305	0.529	2	118.9405	1.792	4	120.7198	5.863	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[5])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NC[5])(H)	120.2840	0.000	1	120.2840	0.000	1	118.9405	1.792	4	120.7198	5.863	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[6])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NC[6])(H)	117.2170	0.000	1	117.2170	0.000	1	118.9405	1.792	4	120.7198	5.863	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(NC)(H)	120.0547	0.554	13	120.3109	0.846	16	121.0293	6.009	23	120.7198	5.863	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(NC)(H)	121.4213	1.493	3	120.3109	0.846	16	121.0293	6.009	23	120.7198	5.863	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[5])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(NC[5])(H)	120.1650	0.000	1	121.3743	1.120	3	121.0293	6.009	23	120.7198	5.863	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[5])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(NC[5])(H)	121.9790	0.215	2	121.3743	1.120	3	121.0293	6.009	23	120.7198	5.863	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[6])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(NC[6])(H)	120.1920	0.000	1	120.3635	0.059	2	121.0293	6.009	23	120.7198	5.863	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC[6])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(NC[6])(H)	120.5350	0.000	1	120.3635	0.059	2	121.0293	6.009	23	120.7198	5.863	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NN)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NN)(H)	131.2950	0.000	1	131.2950	0.000	1	121.0293	6.009	23	120.7198	5.863	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN){1|S<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(NC)(H)	122.5530	0.000	1	122.5530	0.000	1	121.0293	6.009	23	120.7198	5.863	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CCO)(H)	121.9574	0.719	35	121.9574	0.516	35	121.7378	2.146	57	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	118.8937	1.182	3	118.8937	1.396	3	121.7378	2.146	57	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	121.8956	0.723	7	121.8956	0.523	7	121.7378	2.146	57	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNN)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CNN)(H)	117.1185	1.009	2	117.1185	1.018	2	121.7378	2.146	57	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CNO)(H)	121.6760	0.096	2	121.6760	0.009	2	121.7378	2.146	57	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CNS)(H)	124.7170	0.217	3	124.7170	0.047	3	121.7378	2.146	57	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(COO)(H)	121.7710	0.186	5	121.7710	0.035	5	121.7378	2.146	57	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])2(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5a]H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])2(H)	117.4565	0.265	2	117.4565	0.070	2	117.4565	0.070	2	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6]C[6]N[6])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6]H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(C[6]C[6]N[6])(H)	119.1135	0.005	2	119.1135	0.000	2	119.1135	0.000	2	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6a]H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	119.2575	2.253	8	119.2575	5.074	8	119.6360	5.729	9	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]N[6a]2)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6a]H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]N[6a]2)(H)	122.6640	0.000	1	122.6640	0.000	1	119.6360	5.729	9	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NHH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NHH)(H)	119.6180	0.867	3	119.6180	0.752	3	119.8586	0.507	5	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NHS)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NHS)(H)	120.2195	0.303	2	120.2195	0.092	2	119.8586	0.507	5	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:P-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHP)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(PC[6a]2)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHP){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(PC[6a]2)(H)	119.7830	0.000	1	119.7830	0.000	1	119.7830	0.000	1	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	122.2260	0.000	1	122.2260	0.000	1	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Br<1>,1|C<4>}	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CNO)(H)	122.0730	0.000	1	122.0730	0.000	1	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Br<1>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|Br<1>}	N(C[5a]N[5a]S[5a])(CCO)(H)	123.2540	0.000	1	123.5768	0.100	4	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CCO)(H)	124.0020	0.000	1	123.5768	0.100	4	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CCO)(H)	123.5255	0.100	2	123.5768	0.100	4	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	124.2143	0.731	10	124.2143	0.535	10	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	122.8175	0.152	2	122.8175	0.023	2	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CNO)(H)	121.7660	0.000	1	122.8023	0.807	3	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CNO)(H)	123.3205	0.049	2	122.8023	0.807	3	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CNS)(H)	119.6685	0.371	6	119.6685	0.138	6	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(COO)(H)	123.4275	0.480	2	123.4275	0.231	2	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	122.7030	0.031	2	122.7030	0.001	2	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]Cl)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Cl<1>,1|H<1>}	S[5a](C[5a]C[5a]Cl)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	122.8970	0.000	1	122.8970	0.000	1	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(CCO)(H)	123.2406	0.438	5	123.3848	0.112	21	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CCO)(H)	123.1630	0.161	2	123.3848	0.112	21	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CCO)(H)	123.4680	0.298	14	123.3848	0.112	21	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[3]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[3]O)(H)	123.1700	0.000	1	123.1700	0.000	1	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	122.8610	0.000	1	122.8610	0.000	1	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	119.9045	0.245	2	120.2027	0.297	3	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	120.7990	0.000	1	120.2027	0.297	3	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	123.8237	0.556	4	123.8165	0.231	10	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	123.8117	0.480	6	123.8165	0.231	10	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CNO)(H)	119.5860	0.000	1	119.5860	0.000	1	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(CNS)(H)	125.2720	1.342	2	122.7953	12.271	7	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CNS)(H)	119.1290	0.691	3	122.7953	12.271	7	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CNS)(H)	125.8180	0.054	2	122.7953	12.271	7	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(COO)(H)	124.2100	0.049	3	124.2100	0.002	3	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]I)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|I<1>}	S[5a](C[5a]C[5a]I)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(CCO)(H)	123.5210	0.713	2	123.5210	0.508	2	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	123.1710	0.713	6	123.1710	0.509	6	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|H<1>,1|N<3>}	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CNO)(H)	123.5655	0.059	2	123.5655	0.003	2	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	121.3690	0.173	2	121.3690	0.030	2	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]S[5a])(CCO)(H)	124.5652	0.391	4	124.5652	0.153	4	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	124.6790	0.011	2	124.6790	0.000	2	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	124.0110	1.599	8	124.0110	2.558	8	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNN)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]S[5a])(CNN)(H)	120.4600	0.000	1	120.4600	0.000	1	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]S[5a])(CNO)(H)	125.2760	0.660	2	125.2760	0.436	2	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	124.4910	0.000	1	124.4910	0.000	1	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	121.1800	0.000	1	121.1800	0.000	1	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNO)(H)	125.2620	0.000	1	125.2620	0.000	1	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	S[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N){3|C<4>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	125.0050	0.403	2	125.0050	0.162	2	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]C)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]C)(H)	123.3280	0.000	1	123.3280	0.000	1	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	123.8090	0.000	1	123.8090	0.000	1	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CNO)(H)	124.4170	0.099	2	124.4170	0.010	2	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|O<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	123.3080	0.000	1	123.3080	0.000	1	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|S<2>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(CCO)(H)	122.9225	0.361	2	124.0196	0.565	34	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|S<4>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(CCO)(H)	124.0882	0.718	32	124.0196	0.565	34	123.4156	2.260	152	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])2(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a]H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])2(H)	126.2580	0.325	2	126.2580	0.106	2	126.2580	0.106	2	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6]C[6]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6]H){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(C[6]C[6]2)(H)	119.6150	0.000	1	119.6150	0.000	1	119.6150	0.000	1	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	121.8353	2.819	7	121.8697	7.850	12	122.2772	11.760	38	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|N<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	118.9715	0.350	2	121.8697	7.850	12	122.2772	11.760	38	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	123.2700	0.000	1	121.8697	7.850	12	122.2772	11.760	38	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){2|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	124.1885	3.003	2	121.8697	7.850	12	122.2772	11.760	38	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]N[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(C[6a]N[6a]2)(H)	125.2350	0.000	1	125.2350	0.000	1	122.2772	11.760	38	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	121.0045	1.047	2	121.8307	1.794	4	122.2772	11.760	38	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	122.6570	1.247	2	121.8307	1.794	4	122.2772	11.760	38	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|N<2>,2|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	117.8530	0.000	1	117.8530	0.000	1	122.2772	11.760	38	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|C<4>}	S[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]N){3|C<4>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	126.4960	1.174	2	126.4960	1.378	2	122.2772	11.760	38	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	127.2253	0.265	4	127.2253	0.070	4	122.2772	11.760	38	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|C<4>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	119.2205	0.199	2	119.2205	0.039	2	122.2772	11.760	38	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>}	S[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	119.5950	0.460	2	119.5950	0.211	2	122.2772	11.760	38	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|N<3>}	S[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	121.4160	3.894	10	121.4160	15.159	10	122.2772	11.760	38	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(NCH)(H)	119.6350	0.000	1	119.6350	0.000	1	119.6350	0.000	1	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:P-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHP)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(PC[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHP){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(PC[6a]2)(H)	122.5080	0.000	1	122.5080	0.000	1	122.5080	0.000	1	122.6125	4.956	271	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]C)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(CCO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]C){1|H<1>,1|O<2>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|O<2>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(CCO)	123.4635	0.233	2	123.4635	0.054	2	123.4635	0.054	2	121.8893	7.461	3	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]2){2|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]N[5a]N){1|S<2>,2|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)2	118.7410	0.000	1	118.7410	0.000	1	118.7410	0.000	1	121.8893	7.461	3	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:4:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(CCHH)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(CCHH)	123.9530	0.000	1	123.9530	0.000	1	123.9530	0.000	1	122.6390	2.043	5	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:4:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]C)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(CH3)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]C){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(CH3)	122.3105	1.416	4	122.3105	2.004	4	122.3105	2.004	4	122.6390	2.043	5	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CCHH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CCHH)(H)	120.6455	0.291	2	120.6455	0.084	2	119.5275	1.804	4	121.7096	4.765	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	118.8140	0.000	1	118.8140	0.000	1	119.5275	1.804	4	121.7096	4.765	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	118.0050	0.000	1	118.0050	0.000	1	119.5275	1.804	4	121.7096	4.765	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	121.3500	0.000	1	121.6287	0.075	3	121.7638	2.169	20	121.7096	4.765	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	121.7680	0.182	2	121.6287	0.075	3	121.7638	2.169	20	121.7096	4.765	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	120.0460	0.000	1	120.0460	0.000	1	121.7638	2.169	20	121.7096	4.765	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CCHN)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CCHN)(H)	121.3023	1.493	3	121.3023	2.230	3	121.7638	2.169	20	121.7096	4.765	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CH3)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(CH3)(H)	119.9660	0.000	1	119.9660	0.000	1	121.7638	2.169	20	121.7096	4.765	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CHHN)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CHHN)(H)	122.5575	0.333	2	122.5575	0.111	2	121.7638	2.169	20	121.7096	4.765	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CHPP)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CHPP)(H)	125.6250	0.000	1	125.6250	0.000	1	121.7638	2.169	20	121.7096	4.765	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CCHH)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	S[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]N){3|C<4>}	N(C[5a]N[5a]S[5a])(CCHH)(H)	121.0390	0.000	1	121.0390	0.000	1	121.7638	2.169	20	121.7096	4.765	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CH3)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	S[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]N){3|C<4>}	N(C[5a]N[5a]S[5a])(CH3)(H)	122.1750	0.000	1	122.1750	0.000	1	121.7638	2.169	20	121.7096	4.765	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	121.1080	1.287	4	121.1080	1.656	4	121.7638	2.169	20	121.7096	4.765	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]HN)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]HN)(H)	122.0205	0.853	2	122.0205	0.728	2	121.7638	2.169	20	121.7096	4.765	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]N[6]H)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]N[6]H)(H)	124.0440	0.000	1	124.0440	0.000	1	121.7638	2.169	20	121.7096	4.765	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[5]C[5]2H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(C[5]C[5]2H)(H)	120.5340	0.000	1	120.5340	0.000	1	120.5340	0.000	1	121.7096	4.765	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6]H)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(C[6]C[6]2H)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6]H){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]S[5a])(C[6]C[6]2H)(H)	123.1280	0.000	1	123.1280	0.000	1	123.1280	0.000	1	121.7096	4.765	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHS)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(SC[6a]OO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHS){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(SC[6a]OO)(H)	129.1110	0.000	1	129.1110	0.000	1	129.1110	0.000	1	121.7096	4.765	27	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CH3)(COO)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CH3)(COO)	122.6700	0.515	2	122.6700	0.265	2	122.6700	0.265	2	123.8953	1.236	7	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(COO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){1|B<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|B<4>}	N(C[5a]N[5a]S[5a])(CC[6a]HH)(COO)	123.9490	0.283	2	123.9490	0.080	2	123.7913	0.115	3	123.8953	1.236	7	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(COO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCC){1|S<4>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(COO)	123.4760	0.000	1	123.4760	0.000	1	123.7913	0.115	3	123.8953	1.236	7	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:N-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CH3)(NOO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCN){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CH3)(NOO)	125.2765	0.267	2	125.2765	0.071	2	125.2765	0.071	2	123.8953	1.236	7	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[5]HH)(CCHH)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[5]HH)(CCHH)	119.6075	0.515	2	119.6075	0.266	2	120.0390	1.238	4	120.8303	0.927	13	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[5a]HH)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[5a]HH)2	121.6330	0.000	1	121.6330	0.000	1	120.0390	1.238	4	120.8303	0.927	13	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CH3)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<3>,1|H<1>,1|N<2>}	N(C[5a]N[5a]S[5a])(CH3)2	119.3080	0.000	1	119.3080	0.000	1	120.0390	1.238	4	120.8303	0.927	13	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CH3)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){2|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]N[5a]N){1|S<2>,2|C<3>}	N(C[5a]N[5a]S[5a])(CH3)2	120.5630	0.000	1	120.5630	0.000	1	121.1501	0.615	7	120.8303	0.927	13	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CH3)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(CH3)2	120.6770	0.000	1	120.6770	0.000	1	121.1501	0.615	7	120.8303	0.927	13	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CH3)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){1|C<4>,1|P<3>}	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CH3)2	121.0120	0.383	4	121.0120	0.147	4	121.1501	0.615	7	120.8303	0.927	13	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]HH)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCC){1|H<1>}	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]HH)2	122.7630	0.000	1	122.7630	0.000	1	121.1501	0.615	7	120.8303	0.927	13	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S-4:S-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NSS)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(SC[6a]OO)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NSS){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(SC[6a]OO)2	121.2935	0.279	2	121.2935	0.078	2	121.2935	0.078	2	120.8303	0.927	13	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:2:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(NC[6a]H)	S[5a](C[5a]C[5a]N)(S[5a]C[5a])	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(NC[6a]H){1|O<1>}	S[5a](C[5a]C[5a]N)(S[5a]C[5a]){1|Cl<1>,1|O<1>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	118.9210	0.000	1	118.9210	0.000	1	118.9210	0.000	1	118.9210	0.000	1	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:2:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:C-4:	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(NCC)	S[5a](C[5a]C[5a]N)(N[5a]N[5a])	N(C[5a]C[5a]S[5a])(CCHH)2	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(NCC)	S[5a](C[5a]C[5a]N)(N[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]S[5a])(CCHH)2	120.4300	0.000	1	120.4300	0.000	1	120.4300	0.000	1	120.4300	0.000	1	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a,6a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N)	N(C[5a]C[5a,6a]S[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(NHH){1|O<1>,1|O<2>,2|C<3>}	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N){2|C<3>}	N(C[5a]C[5a,6a]S[5a])(H)2	121.3840	0.000	1	121.3840	0.000	1	121.3840	0.000	1	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NHH)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NHH){2|C<4>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N){1|C<3>,2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(H)2	119.1580	0.000	1	119.1580	0.000	1	119.1580	0.000	1	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){1|C<3>,1|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,1|O<1>,2|C<4>}	N(C[5a]C[5a]S[5a])(H)2	120.3380	0.000	1	119.8489	1.164	10	119.8489	1.164	10	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(H)2	121.1945	0.088	2	119.8489	1.164	10	119.8489	1.164	10	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N(C[5a]C[5a]S[5a])(H)2	119.8545	0.190	2	119.8489	1.164	10	119.8489	1.164	10	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<3>,2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(H)2	119.2106	1.064	5	119.8489	1.164	10	119.8489	1.164	10	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(NHH)	S[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(NHH){1|S<2>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]C[5a]N){3|C<3>}	N(C[5a]C[5a]S[5a])(H)2	118.3995	0.045	2	118.3995	0.002	2	118.3995	0.002	2	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(NHH){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|H<1>}	N(C[5a]C[5a]S[5a])(H)2	120.2490	0.000	1	120.2490	0.000	1	120.4863	1.493	25	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]N){1|H<1>,1|S<2>,2|C<3>}	N(C[5a]C[5a]S[5a])(H)2	120.8960	0.000	1	120.8960	0.000	1	120.4863	1.493	25	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>}	N(C[5a]C[5a]S[5a])(H)2	121.4310	0.000	1	121.4319	1.785	7	120.4863	1.493	25	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	N(C[5a]C[5a]S[5a])(H)2	120.4090	0.000	1	121.4319	1.785	7	120.4863	1.493	25	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|H<1>}	N(C[5a]C[5a]S[5a])(H)2	121.8480	0.192	2	121.4319	1.785	7	120.4863	1.493	25	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>}	N(C[5a]C[5a]S[5a])(H)2	122.7210	0.512	2	121.4319	1.785	7	120.4863	1.493	25	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	N(C[5a]C[5a]S[5a])(H)2	119.0450	0.000	1	121.4319	1.785	7	120.4863	1.493	25	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){4|C<3>}	N(C[5a]C[5a]S[5a])(H)2	121.1587	0.495	3	121.1587	0.245	3	120.4863	1.493	25	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<2>,1|C<3>}	N(C[5a]C[5a]S[5a])(H)2	120.9310	0.000	1	120.5306	0.396	7	120.4863	1.493	25	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<2>,1|C<4>}	N(C[5a]C[5a]S[5a])(H)2	120.8790	0.000	1	120.5306	0.396	7	120.4863	1.493	25	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<3>,1|C<4>}	N(C[5a]C[5a]S[5a])(H)2	119.9400	0.409	3	120.5306	0.396	7	120.4863	1.493	25	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<3>,1|H<1>}	N(C[5a]C[5a]S[5a])(H)2	121.0420	0.436	2	120.5306	0.396	7	120.4863	1.493	25	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N)2	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<2>,1|N<3>}	S[5a](C[5a]C[5a]N)2{2|C<2>}	N(C[5a]C[5a]S[5a])(H)2	119.4100	0.000	1	118.9667	0.111	6	120.4863	1.493	25	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N)2	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|N<2>}	S[5a](C[5a]C[5a]N)2{2|C<3>}	N(C[5a]C[5a]S[5a])(H)2	118.9555	0.025	2	118.9667	0.111	6	120.4863	1.493	25	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N)2	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]N)2{2|C<3>}	N(C[5a]C[5a]S[5a])(H)2	118.8263	0.385	3	118.9667	0.111	6	120.4863	1.493	25	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NOO){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<4>,1|H<1>}	N(C[5a]C[5a]S[5a])(O)2	117.7280	0.000	1	117.7280	0.000	1	119.6853	0.775	36	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]N){1|C<3>,1|S<2>,2|H<1>}	N(C[5a]C[5a]S[5a])(O)2	118.9900	0.480	6	118.9900	0.230	6	119.6853	0.775	36	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	N(C[5a]C[5a]S[5a])(O)2	119.4959	0.374	15	119.5120	0.191	18	119.6853	0.775	36	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|H<1>,1|N<3>}	N(C[5a]C[5a]S[5a])(O)2	119.1605	0.397	2	119.5120	0.191	18	119.6853	0.775	36	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	N(C[5a]C[5a]S[5a])(O)2	120.4560	0.000	1	119.5120	0.191	18	119.6853	0.775	36	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]I)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|H<1>,1|I<1>}	S[5a](C[5a]C[5a]I)(C[5a]C[5a]N){2|H<1>}	N(C[5a]C[5a]S[5a])(O)2	119.5970	0.000	1	119.5970	0.000	1	119.6853	0.775	36	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NOO){1|C<4>}	S[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<3>}	N(C[5a]C[5a]S[5a])(O)2	118.7670	0.000	1	118.7670	0.000	1	119.6853	0.775	36	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NOO){1|N<3>}	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|H<1>}	N(C[5a]C[5a]S[5a])(O)2	120.8249	0.603	9	120.8249	0.363	9	119.6853	0.775	36	119.9555	1.226	75	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NCH)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CNS)(H)	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NCH){2|C<4>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N){1|C<3>,2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CNS)(H)	125.4110	0.000	1	125.4110	0.000	1	125.4110	0.000	1	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<3>,2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CCO)(H)	122.4162	0.322	4	122.4162	0.104	4	122.5540	0.202	9	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<3>,2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	122.5450	0.709	3	122.5450	0.503	3	122.5540	0.202	9	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CNO)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N(C[5a]C[5a]S[5a])(CNO)(H)	122.8430	0.238	2	122.8430	0.056	2	122.5540	0.202	9	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC[6a]H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC[6a]H){2|C<4>}	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	121.7170	0.000	1	121.7170	0.000	1	121.7170	0.000	1	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NC[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NC[6a]H){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|C<2>,1|H<1>,2|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	122.3313	0.323	3	122.3313	0.104	3	122.3313	0.104	3	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	N(C[5a]C[5a]S[5a])(CCO)(H)	122.1190	0.000	1	122.2382	2.182	9	122.5820	1.354	18	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|H<1>}	N(C[5a]C[5a]S[5a])(CCO)(H)	122.4810	1.588	6	122.2382	2.182	9	122.5820	1.354	18	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	N(C[5a]C[5a]S[5a])(CCO)(H)	121.5695	1.892	2	122.2382	2.182	9	122.5820	1.354	18	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|H<1>}	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	123.2655	0.439	2	123.2655	0.193	2	122.5820	1.354	18	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CNO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|H<1>}	N(C[5a]C[5a]S[5a])(CNO)(H)	122.8330	0.513	2	122.8330	0.264	2	122.5820	1.354	18	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CC[5]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<3>,1|H<1>}	N(C[5a]C[5a]S[5a])(CC[5]O)(H)	123.1230	0.591	2	123.1230	0.349	2	122.5820	1.354	18	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<3>,1|H<1>}	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	123.5720	0.000	1	123.5720	0.000	1	122.5820	1.354	18	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]N)2	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]N)2{2|C<3>}	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	121.5600	0.000	1	121.5600	0.000	1	122.5820	1.354	18	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCH){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){2|H<1>}	N(C[5a]C[5a]S[5a])(COO)(H)	122.7570	0.000	1	122.7570	0.000	1	122.5820	1.354	18	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	123.1650	0.559	2	122.8882	2.687	38	122.8191	2.803	39	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|N<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	125.2010	0.000	1	122.8882	2.687	38	122.8191	2.803	39	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|H<1>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	122.2203	2.313	7	122.8882	2.687	38	122.8191	2.803	39	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|H<1>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	122.6339	0.731	25	122.8882	2.687	38	122.8191	2.803	39	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	126.7510	0.000	1	122.8882	2.687	38	122.8191	2.803	39	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	121.8960	0.000	1	122.8882	2.687	38	122.8191	2.803	39	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){2|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<4>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	128.1840	0.000	1	122.8882	2.687	38	122.8191	2.803	39	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(NC[6a]H){1|C<3>,1|N<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|N<2>,1|S<4>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	120.1930	0.000	1	120.1930	0.000	1	122.8191	2.803	39	122.7257	2.015	71	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-3:N-3:	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(NCN)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(COO)(NCH)	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(NCN){1|N<3>,3|C<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N){1|C<4>,3|C<3>}	N(C[5a]C[5a]S[5a])(COO)(NCH)	119.1240	0.000	1	119.1240	0.000	1	119.1240	0.000	1	120.5363	1.592	30	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a]C)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6a]N)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a]C){1|N<2>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6a]N)	118.1080	0.000	1	118.1080	0.000	1	119.9185	6.556	2	120.5363	1.592	30	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CHO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C){1|Cl<1>,1|H<1>}	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]N){2|H<1>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CHO)	121.7290	0.000	1	121.7290	0.000	1	119.9185	6.556	2	120.5363	1.592	30	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]N){1|C<3>,1|S<2>,2|H<1>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	120.3550	0.000	1	120.3550	0.000	1	120.5440	1.234	26	120.5363	1.592	30	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	121.1757	0.986	4	121.1757	0.972	4	120.5440	1.234	26	120.5363	1.592	30	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N){2|C<3>,2|H<1>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	120.5890	1.816	4	120.5890	3.299	4	120.5440	1.234	26	120.5363	1.592	30	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){2|C<3>,2|H<1>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	120.5059	0.892	10	120.3642	0.937	11	120.5440	1.234	26	120.5363	1.592	30	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){2|H<1>,2|N<2>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	118.9470	0.000	1	120.3642	0.937	11	120.5440	1.234	26	120.5363	1.592	30	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[5a]N)2	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(NC[6a]2){2|N<3>}	S[5a](C[5a]C[5a]N)2{2|N<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	119.9745	1.430	2	119.9745	2.046	2	120.5440	1.234	26	120.5363	1.592	30	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(NC[6a]2){3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){3|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	120.2833	0.966	3	120.2833	0.934	3	120.5440	1.234	26	120.5363	1.592	30	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6a]2){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){3|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	121.9260	0.000	1	121.9260	0.000	1	120.5440	1.234	26	120.5363	1.592	30	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	N(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(CCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){2|H<1>}	N(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(CCO)	122.9840	0.000	1	122.9840	0.000	1	122.9840	0.000	1	120.5363	1.592	30	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CCCH)(H)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NCH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	N(C[5a]C[5a]S[5a])(CCCH)(H)	120.7020	0.000	1	120.7020	0.000	1	120.7020	0.000	1	121.1326	1.079	5	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CCHH)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	N(C[5a]C[5a]S[5a])(CCHH)(H)	120.2700	0.000	1	120.2700	0.000	1	120.2700	0.000	1	121.1326	1.079	5	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:H-1:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(NC[6]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6]C[6]2H)(H)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(NC[6]H){1|C<2>,1|N<2>,1|N<3>,1|O<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|N<3>}	N(C[5a]C[5a]S[5a])(C[6]C[6]2H)(H)	121.0640	0.000	1	121.0640	0.000	1	121.9925	1.724	2	121.1326	1.079	5	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:H-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6]H)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6]C[6]2H)(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6]H){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){1|C<2>,2|C<3>}	N(C[5a]C[5a]S[5a])(C[6]C[6]2H)(H)	122.9210	0.000	1	122.9210	0.000	1	121.9925	1.724	2	121.1326	1.079	5	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:4:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C)(S[5a]N[5a])(NCH)	S[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]S[5a])(CCCH)(H)	C[5a](C[5a]C[5a]C)(S[5a]N[5a])(NCH){1|H<1>,1|O<1>}	S[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<2>,1|O<1>}	N(C[5a]C[5a]S[5a])(CCCH)(H)	120.7060	0.000	1	120.7060	0.000	1	120.7060	0.000	1	121.1326	1.079	5	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:4:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CH3)(CHH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	N(C[5a]C[5a]S[5a])(CH3)(CHH)	121.8960	0.000	1	121.8960	0.000	1	121.8960	0.000	1	121.8960	0.000	1	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CCHH)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<4>}	N(C[5a]C[5a]S[5a])(CCHH)2	120.0170	0.000	1	120.0170	0.000	1	120.7539	1.230	18	120.6613	1.325	19	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CH3)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC){2|C<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>}	N(C[5a]C[5a]S[5a])(CH3)2	118.4630	0.000	1	118.4630	0.000	2	120.7539	1.230	18	120.6613	1.325	19	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CH3)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC){2|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|C<3>}	N(C[5a]C[5a]S[5a])(CH3)2	118.4630	0.000	1	118.4630	0.000	2	120.7539	1.230	18	120.6613	1.325	19	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CCHH)(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	N(C[5a]C[5a]S[5a])(CCHH)(CH3)	122.1735	0.624	2	122.1735	0.390	2	120.7539	1.230	18	120.6613	1.325	19	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CCHH)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	N(C[5a]C[5a]S[5a])(CCHH)2	121.1754	0.337	5	121.1754	0.113	5	120.7539	1.230	18	120.6613	1.325	19	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CH3)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	N(C[5a]C[5a]S[5a])(CH3)2	120.7740	0.957	5	120.7740	0.916	5	120.7539	1.230	18	120.6613	1.325	19	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CCHH)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N){2|C<3>,2|H<1>}	N(C[5a]C[5a]S[5a])(CCHH)2	120.3150	0.000	1	120.3150	0.000	1	120.7539	1.230	18	120.6613	1.325	19	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CCHH)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){2|C<3>,2|H<1>}	N(C[5a]C[5a]S[5a])(CCHH)2	121.1090	0.038	2	121.1090	0.001	2	120.7539	1.230	18	120.6613	1.325	19	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP2	C[5a]	S[5a]	N	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S-4:S-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NSS)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(SC[6a]OO)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NSS){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<4>,1|H<1>}	N(C[5a]C[5a]S[5a])(SC[6a]OO)2	118.9950	0.000	1	118.9950	0.000	1	118.9950	0.000	1	120.6613	1.325	19	121.8338	4.133	705	121.8338	4.133	705
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(H)2	119.3173	0.798	3	119.3173	0.637	3	119.3173	0.637	3	120.6095	1.264	11	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(H)2	121.5290	0.000	1	121.5290	0.000	1	121.0941	0.639	8	120.6095	1.264	11	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(H)2	121.1580	0.000	1	120.9113	0.125	3	121.0941	0.639	8	120.6095	1.264	11	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(H)2	120.7880	0.397	2	120.9113	0.125	3	121.0941	0.639	8	120.6095	1.264	11	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|N<3>}	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	N(C[5a]N[5a]S[5a])(H)2	119.4840	0.000	1	119.4840	0.000	1	121.0941	0.639	8	120.6095	1.264	11	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]S[5a])(H)2	121.7305	0.575	2	121.7305	0.330	2	121.0941	0.639	8	120.6095	1.264	11	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|H<1>,1|O<1>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O){1|H<1>}	N(C[5a]N[5a]S[5a])(H)2	121.5450	0.000	1	121.5450	0.000	1	121.0941	0.639	8	120.6095	1.264	11	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NC)(H)	118.8273	0.618	3	118.8273	0.382	3	118.8273	0.382	3	119.4842	2.193	5	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(NC)(H)	122.0140	0.000	1	120.4695	4.771	2	120.4695	4.771	2	119.4842	2.193	5	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(NC)(H)	118.9250	0.000	1	120.4695	4.771	2	120.4695	4.771	2	119.4842	2.193	5	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(NHH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NHH)(H)	120.1950	0.000	1	120.1950	0.000	1	120.1950	0.000	1	120.1950	0.000	1	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]S[5a])(CCHN)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CCHN)(H)	119.6370	0.000	1	119.6370	0.000	1	119.6370	0.000	1	119.6370	0.000	1	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	2:2:3:	3:3:	4:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5]C[5,6a]O[5]H)(C[5a]N[5a]S[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H){2|H<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5]C[5,6a]O[5]H)(C[5a]N[5a]S[5a])(H)	121.0990	0.000	1	121.0990	0.000	1	121.0990	0.000	1	121.0990	0.000	1	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NHH)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NHH){2|C<4>}	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N){1|C<3>,2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(H)2	118.8470	0.000	1	118.8470	0.000	1	118.8470	0.000	1	120.2013	1.715	3	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>}	N(C[5a]C[5a]S[5a])(H)2	121.4610	0.000	1	120.8785	0.679	2	120.8785	0.679	2	120.2013	1.715	3	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	N(C[5a]C[5a]S[5a])(H)2	120.2960	0.000	1	120.8785	0.679	2	120.8785	0.679	2	120.2013	1.715	3	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|H<1>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	122.5234	0.410	30	122.5234	0.168	30	122.5234	0.168	30	122.5234	0.168	30	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	3:2:3:	3:3:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(NC[6a]2){3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){3|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	119.1030	0.000	1	119.1030	0.000	1	119.1030	0.000	1	119.1030	0.000	1	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	3:2:3:	3:3:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(CCHH)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<4>}	N(C[5a]C[5a]S[5a])(CCHH)2	120.4430	0.000	1	120.4430	0.000	1	120.4430	0.000	1	120.4430	0.000	1	121.5300	2.045	55	121.5300	2.045	55
727	181	956	0:SP2_SP2_SP3	C[5a]	S[5a]	N	3:3:2:	3:3:	3:4:3:	C[5a]-3:N-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[3x6]-4:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(NC[3x6]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	N(C[5a]C[5a]S[5a])(C[3x6]C[6,6]3)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(NC[3x6]C[6a])(S[5a]C[5a]){3|C<3>}	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){3|C<3>}	N(C[5a]C[5a]S[5a])(C[3x6]C[6,6]3)(C[6a]C[6a]2)	123.2430	0.000	1	123.2430	0.000	1	123.2430	0.000	1	123.2430	0.000	1	121.5300	2.045	55	121.5300	2.045	55
727	181	960	0:SP2_SP2_SP2	C[5,5a]	S[5a]	N[5]	3:2:2:	3:3:	3:2:	N[5,5a]-3:S[5a]-2:N[5]-2:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:S[5]-2:	C[5,5a](N[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(N[5]S[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5])	N[5](C[5,5a]N[5,5a]S[5a])(S[5]C[5])	C[5,5a](N[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(N[5]S[5]){1|N<2>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5]){1|H<1>,1|S<2>,3|C<3>}	N[5](C[5,5a]N[5,5a]S[5a])(S[5]C[5]){1|N<2>,2|C<3>}	128.9000	0.000	1	128.9000	0.000	1	128.9000	0.000	1	128.9000	0.000	1	128.9000	0.000	1	128.9000	0.000	1
727	181	961	0:SP2_SP2_SP3	C[5a,6]	S[5a]	S[6]	3:4:2:	3:3:	3:3:1:1:	C[5a,6]-3:S[6]-4:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5,6]-3:O-1:O-1:	C[5a,6](C[5a,6]C[5a]C[6])(S[6]N[5,6]OO)(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]H)	S[6](C[5a,6]C[5a,6]S[5a])(N[5,6]C[5,6]C[5])(O)2	C[5a,6](C[5a,6]C[5a]C[6])(S[6]N[5,6]OO)(S[5a]C[5a]){2|C<4>,4|H<1>}	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|O<1>}	S[6](C[5a,6]C[5a,6]S[5a])(N[5,6]C[5,6]C[5])(O)2{2|C<3>,3|C<4>,3|H<1>}	121.2890	0.768	4	121.2890	0.590	4	121.2890	0.590	4	121.9514	2.636	5	121.2883	3.249	7	121.2883	3.249	7
727	181	961	0:SP2_SP2_SP3	C[5a,6]	S[5a]	S[6]	3:4:2:	3:3:	3:3:1:1:	C[5a,6]-3:S[6]-4:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[6]-3:O-1:O-1:	C[5a,6](C[5a,6]C[5a]C[6])(S[6]N[6]OO)(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]S)	S[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(O)2	C[5a,6](C[5a,6]C[5a]C[6])(S[6]N[6]OO)(S[5a]C[5a]){1|N<3>,1|S<4>,2|C<4>,2|H<1>}	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]S){1|C<4>,1|H<1>,1|N<3>,2|O<1>}	S[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(O)2{1|C<4>,2|C<3>,2|H<1>}	124.6010	0.000	1	124.6010	0.000	1	124.6010	0.000	1	121.9514	2.636	5	121.2883	3.249	7	121.2883	3.249	7
727	181	961	0:SP2_SP2_SP3	C[5a,6]	S[5a]	S[6]	3:4:2:	3:3:	3:4:1:1:	C[5a,6]-3:S[6]-4:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:O-1:O-1:	C[5a,6](C[5a,6]C[5a]C[6])(S[6]C[6]OO)(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]S)	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]CH)(O)2	C[5a,6](C[5a,6]C[5a]C[6])(S[6]C[6]OO)(S[5a]C[5a]){1|N<3>,1|S<4>,2|C<4>,3|H<1>}	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]S){1|H<1>,2|C<4>,2|O<1>}	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]CH)(O)2{1|C<4>,2|C<3>,2|H<1>}	120.4230	0.000	1	119.6305	1.256	2	119.6305	1.256	2	119.6305	1.256	2	121.2883	3.249	7	121.2883	3.249	7
727	181	961	0:SP2_SP2_SP3	C[5a,6]	S[5a]	S[6]	3:4:2:	3:3:	3:4:1:1:	C[5a,6]-3:S[6]-4:S[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:O-1:O-1:	C[5a,6](C[5a,6]C[5a]C[6])(S[6]C[6]OO)(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]S)	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]CH)(O)2	C[5a,6](C[5a,6]C[5a]C[6])(S[6]C[6]OO)(S[5a]C[5a]){1|N<4>,1|S<4>,2|C<4>,3|H<1>}	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]S){1|H<1>,2|C<4>,2|O<1>}	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]CH)(O)2{1|C<4>,2|C<3>,2|H<1>}	118.8380	0.000	1	119.6305	1.256	2	119.6305	1.256	2	119.6305	1.256	2	121.2883	3.249	7	121.2883	3.249	7
727	181	977	0:SP2_SP-NON_SP2	C[5a]	S[5a]	S	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:S-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(S)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(S){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	S(C[5a]N[5a]S[5a])	121.4990	3.202	2	121.4990	10.251	2	121.4990	10.251	2	122.8017	4.758	6	122.9342	1.348	68	122.9342	1.348	68
727	181	977	0:SP2_SP-NON_SP2	C[5a]	S[5a]	S	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(S)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(S){1|N<3>}	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])	121.3340	0.000	1	121.3340	0.000	1	123.4530	2.817	4	122.8017	4.758	6	122.9342	1.348	68	122.9342	1.348	68
727	181	977	0:SP2_SP-NON_SP2	C[5a]	S[5a]	S	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(S)	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(S){1|O<2>}	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])	124.9620	0.000	1	124.9620	0.000	1	123.4530	2.817	4	122.8017	4.758	6	122.9342	1.348	68	122.9342	1.348	68
727	181	977	0:SP2_SP-NON_SP2	C[5a]	S[5a]	S	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(S)	S[5a](C[5a]N[5a]S)2	S(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(S){1|S<2>}	S[5a](C[5a]N[5a]S)2	S(C[5a]N[5a]S[5a])	123.7580	1.223	2	123.7580	1.496	2	123.4530	2.817	4	122.8017	4.758	6	122.9342	1.348	68	122.9342	1.348	68
727	181	977	0:SP2_SP-NON_SP2	C[5a]	S[5a]	S	3:2:1:	3:3:	3:	C[5a,6a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(S)	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]S)	S(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(S){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]S){2|C<3>}	S(C[5a]C[5a,6a]S[5a])	122.4070	0.000	1	122.4070	0.000	1	122.4070	0.000	1	122.9470	1.088	62	122.9342	1.348	68	122.9342	1.348	68
727	181	977	0:SP2_SP-NON_SP2	C[5a]	S[5a]	S	3:2:1:	3:3:	3:	N[5a,5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a])(S)	S[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]S)	S(C[5a]N[5a,5a]S[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a])(S){1|N<2>,3|C<3>}	S[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]S){1|C<3>,1|N<2>}	S(C[5a]N[5a,5a]S[5a])	125.4740	0.000	1	125.4740	0.000	1	125.4740	0.000	1	122.9470	1.088	62	122.9342	1.348	68	122.9342	1.348	68
727	181	977	0:SP2_SP-NON_SP2	C[5a]	S[5a]	S	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:S-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(S)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(S){1|C<3>,1|S<2>}	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]S){1|C<3>,1|C<4>,2|S<2>}	S(C[5a]N[5a]S[5a])	123.8350	0.175	4	123.8350	0.031	4	123.8350	0.031	4	122.9470	1.088	62	122.9342	1.348	68	122.9342	1.348	68
727	181	977	0:SP2_SP-NON_SP2	C[5a]	S[5a]	S	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]2)(C[5a]N[5a]S){1|C<3>,1|C<4>,1|O<1>,1|S<2>}	S(C[5a]N[5a]S[5a])	121.7624	0.480	13	121.7624	0.230	13	122.8481	1.016	56	122.9470	1.088	62	122.9342	1.348	68	122.9342	1.348	68
727	181	977	0:SP2_SP-NON_SP2	C[5a]	S[5a]	S	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|C<4>,1|O<1>}	S(C[5a]N[5a]S[5a])	123.0323	0.652	21	123.0323	0.425	21	122.8481	1.016	56	122.9470	1.088	62	122.9342	1.348	68	122.9342	1.348	68
727	181	977	0:SP2_SP-NON_SP2	C[5a]	S[5a]	S	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S){1|C<4>,1|O<1>,2|C<3>}	S(C[5a]N[5a]S[5a])	121.9810	0.000	1	121.9810	0.000	1	122.8481	1.016	56	122.9470	1.088	62	122.9342	1.348	68	122.9342	1.348	68
727	181	977	0:SP2_SP-NON_SP2	C[5a]	S[5a]	S	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(S){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]N[5a]S){1|O<1>,1|S<2>,2|C<3>}	S(C[5a]N[5a]S[5a])	121.0560	0.000	1	121.0560	0.000	1	122.8481	1.016	56	122.9470	1.088	62	122.9342	1.348	68	122.9342	1.348	68
727	181	977	0:SP2_SP-NON_SP2	C[5a]	S[5a]	S	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(S){1|O<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|C<3>,1|O<1>}	S(C[5a]N[5a]S[5a])	121.9352	0.357	4	121.9352	0.128	4	122.8481	1.016	56	122.9470	1.088	62	122.9342	1.348	68	122.9342	1.348	68
727	181	977	0:SP2_SP-NON_SP2	C[5a]	S[5a]	S	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|H<1>,1|O<1>}	S(C[5a]N[5a]S[5a])	123.7635	0.450	13	123.7635	0.203	13	122.8481	1.016	56	122.9470	1.088	62	122.9342	1.348	68	122.9342	1.348	68
727	181	977	0:SP2_SP-NON_SP2	C[5a]	S[5a]	S	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S){1|H<1>,1|O<1>,2|C<4>}	S(C[5a]N[5a]S[5a])	124.3860	0.000	1	124.3860	0.000	1	122.8481	1.016	56	122.9470	1.088	62	122.9342	1.348	68	122.9342	1.348	68
727	181	977	0:SP2_SP-NON_SP2	C[5a]	S[5a]	S	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]S){1|H<1>,1|O<1>,2|C<4>}	S(C[5a]N[5a]S[5a])	124.8350	0.000	1	124.8350	0.000	1	122.8481	1.016	56	122.9470	1.088	62	122.9342	1.348	68	122.9342	1.348	68
727	181	977	0:SP2_SP-NON_SP2	C[5a]	S[5a]	S	3:2:1:	3:3:	3:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(S){1|H<1>,1|O<1>}	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|N<2>,1|O<1>}	S(C[5a]N[5a]S[5a])	123.9800	0.000	1	123.9800	0.000	1	122.8481	1.016	56	122.9470	1.088	62	122.9342	1.348	68	122.9342	1.348	68
727	181	979	0:SP2_SP2_SP2	C[5a]	S[5a]	Si	3:3:2:	3:3:	3:3:3:	Si-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:Si[5]-3:	C[5a](SiC[6a]Si[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)	Si(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(Si[5]C[5]2)	C[5a](SiC[6a]Si[5])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H){2|H<1>}	Si(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(Si[5]C[5]2)	122.7150	0.000	1	122.7150	0.000	1	123.1383	7.697	3	123.1383	7.697	3	123.1383	7.697	3	123.1383	7.697	3
727	181	979	0:SP2_SP2_SP2	C[5a]	S[5a]	Si	3:3:2:	3:3:	3:3:3:	Si-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:Si[5]-3:	C[5a](SiC[6a]Si[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]Si)2	Si(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(Si[5]C[5]2)	C[5a](SiC[6a]Si[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<3>,1|H<1>}	S[5a](C[5a]C[5a]Si)2{2|H<1>}	Si(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(Si[5]C[5]2)	123.3500	3.889	2	123.3500	15.125	2	123.1383	7.697	3	123.1383	7.697	3	123.1383	7.697	3	123.1383	7.697	3
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	2:2:2:	3:3:	3:1:	N[5a]-2:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C(C[5a]N[5a]S[5a])(N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN){1|N<2>}	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C(C[5a]N[5a]S[5a])(N)	123.7120	0.000	1	123.7120	0.000	1	123.7120	0.000	1	123.7120	0.000	1	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C(C[5a]N[5a]S[5a])(CC)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C(C[5a]N[5a]S[5a])(CC)	117.5750	0.000	1	117.5750	0.000	1	117.5750	0.000	1	120.9167	9.179	3	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC)	S[5a](C[5a]N[5a]C)2	C(C[5a]N[5a]S[5a])(CC[6a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC){1|C<2>}	S[5a](C[5a]N[5a]C)2	C(C[5a]N[5a]S[5a])(CC[6a])	122.5875	1.268	2	122.5875	1.607	2	122.5875	1.607	2	120.9167	9.179	3	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:2:	3:1:	C[5a,5a]-3:S[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-1:	C[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])(CN)	S[5a](C[5a]C[5a,5a]C)(N[5a]C[5a,5a])	C(C[5a]C[5a,5a]S[5a])(N)	C[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])(CN){1|C<4>,1|N<2>,1|N<3>}	S[5a](C[5a]C[5a,5a]C)(N[5a]C[5a,5a]){1|C<3>,1|N<3>}	C(C[5a]C[5a,5a]S[5a])(N)	123.3070	0.000	1	123.3070	0.000	1	123.3070	0.000	1	123.3070	0.000	1	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:S[5a]-2:C-2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CN)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CN){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C(C[5a]C[5a]S[5a])(N)	119.9360	2.149	3	119.9360	4.619	3	119.9360	4.619	3	120.2765	1.900	15	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:S[5a]-2:C-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<2>,1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(N)	118.8625	0.991	2	118.8625	0.981	2	119.2104	0.486	5	120.2765	1.900	15	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:S[5a]-2:C-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CN)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CN){1|C<3>,1|N<2>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C(C[5a]C[5a]S[5a])(N)	119.4423	0.529	3	119.4423	0.280	3	119.2104	0.486	5	120.2765	1.900	15	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CN){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>}	C(C[5a]C[5a]S[5a])(N)	122.0280	0.000	1	122.0280	0.000	1	121.1839	0.603	7	120.2765	1.900	15	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(N)	119.9750	0.000	1	119.9750	0.000	1	121.1839	0.603	7	120.2765	1.900	15	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN){1|H<1>,1|O<2>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|O<2>}	C(C[5a]C[5a]S[5a])(N)	120.5180	0.000	1	120.5180	0.000	1	121.1839	0.603	7	120.2765	1.900	15	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(N)	120.7240	0.000	1	120.7240	0.000	1	121.1839	0.603	7	120.2765	1.900	15	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(N)	121.5260	0.000	1	121.5260	0.000	1	121.1839	0.603	7	120.2765	1.900	15	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|N<3>}	C(C[5a]C[5a]S[5a])(N)	121.8460	0.000	1	121.8460	0.000	1	121.1839	0.603	7	120.2765	1.900	15	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN)	S[5a](C[5a]C[5a]N[6])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN){1|C<2>,1|N<3>}	S[5a](C[5a]C[5a]N[6])(C[5a]C[5a]C){1|C<2>,1|N<3>,2|C<4>}	C(C[5a]C[5a]S[5a])(N)	121.6700	0.000	1	121.6700	0.000	1	121.1839	0.603	7	120.2765	1.900	15	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a,6]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a,6]C)2	C(C[5a]C[5a,6]S[5a])(CC[6a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC){1|C<2>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]C)2{2|O<2>}	C(C[5a]C[5a,6]S[5a])(CC[6a])	121.2235	0.517	2	121.2235	0.267	2	121.1370	1.437	6	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a,6]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a,6]C)2	C(C[5a]C[5a,6]S[5a])(CPt)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC){1|C<2>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]C)2{2|O<2>}	C(C[5a]C[5a,6]S[5a])(CPt)	119.8390	0.270	2	119.8390	0.073	2	121.1370	1.437	6	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a,6]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a,6]C)2	C(C[5a]C[5a,6]S[5a])(CSi)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC){1|C<2>,1|C<4>,1|O<2>}	S[5a](C[5a]C[5a,6]C)2{2|O<2>}	C(C[5a]C[5a,6]S[5a])(CSi)	122.3485	0.723	2	122.3485	0.523	2	121.1370	1.437	6	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a,6a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a,6a]C)2	C(C[5a]C[5a,6a]S[5a])(CC[5])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(CC){1|C<2>,1|C<3>,1|N<2>}	S[5a](C[5a]C[5a,6a]C)2{2|N<2>}	C(C[5a]C[5a,6a]S[5a])(CC[5])	121.2360	1.110	2	121.2360	1.232	2	121.2360	1.232	2	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[5])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,2|S<2>}	C(C[5a]C[5a]S[5a])(CC[5])	118.7600	0.000	1	118.7600	0.000	1	119.1270	0.269	2	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CSi)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC){1|C<3>,1|S<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(CSi)	119.4940	0.000	1	119.4940	0.000	1	119.1270	0.269	2	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<2>,1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CC)	124.7520	0.000	1	124.7520	0.000	1	122.7567	3.340	3	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[5])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5])	122.3540	0.000	1	122.3540	0.000	1	122.7567	3.340	3	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a])	121.1640	0.000	1	121.1640	0.000	1	122.7567	3.340	3	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CPt)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CC){1|C<3>,1|S<2>,2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(CPt)	121.1688	0.286	4	121.1688	0.082	4	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CC){1|Si<4>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a])	118.5375	1.272	4	118.5375	1.618	4	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|C<4>}	C(C[5a]C[5a]S[5a])(CC)	114.4735	0.860	4	114.4735	0.739	4	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<2>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC)	124.4950	0.604	3	124.4950	0.365	3	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|C<4>}	C(C[5a]C[5a]S[5a])(CC[6a])	121.5940	0.000	1	122.1260	1.740	3	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a])	122.3920	1.748	2	122.1260	1.740	3	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){1|C<2>,1|C<4>}	S[5a](C[5a]C[5a]C)2{2|C<4>}	C(C[5a]C[5a]S[5a])(CC[5a])	119.5425	0.753	2	120.2998	1.307	4	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)2{2|C<4>}	C(C[5a]C[5a]S[5a])(CC[5a])	121.0570	1.030	2	120.2998	1.307	4	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){2|C<4>}	S[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>}	C(C[5a]C[5a]S[5a])(CC[6a])	121.6630	0.000	1	121.6630	0.000	1	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[6])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CC){1|C<4>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C(C[5a]C[5a]S[5a])(CC[6])	121.1790	0.000	1	121.1790	0.000	1	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CC){1|C<4>,1|H<1>,2|C<3>}	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a])	121.3155	1.334	2	121.3155	1.780	2	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC){1|C<2>,3|C<3>}	S[5a](C[5a]C[5a]C)2{2|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a])	118.7805	0.168	2	118.7805	0.028	2	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[5])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5])	120.6680	1.025	3	120.6680	1.051	3	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|B<4>,1|C<3>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|B<4>,1|C<3>,1|H<1>,1|S<2>}	C(C[5a]C[5a]S[5a])(CC[6a])	120.8025	0.644	2	119.8472	1.138	6	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a])	118.5410	0.000	1	119.8472	1.138	6	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|N<2>,1|O<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a])	120.6560	0.000	1	119.8472	1.138	6	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|P<4>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,1|P<4>,1|S<2>}	C(C[5a]C[5a]S[5a])(CC[6a])	119.1405	0.305	2	119.8472	1.138	6	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(CH)	119.8010	0.783	3	119.8010	0.613	3	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]B)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CB[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|B<3>,1|H<1>}	S[5a](C[5a]C[5a]B)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(CB[5a])	120.1020	0.000	1	121.1658	1.347	5	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]B)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CB[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|B<4>,1|H<1>}	S[5a](C[5a]C[5a]B)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(CB[5a])	121.4317	1.151	4	121.1658	1.347	5	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C(C[5a]C[5a]S[5a])(CRu)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|Br<1>,1|H<1>}	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C(C[5a]C[5a]S[5a])(CRu)	120.9120	0.000	1	120.9120	0.000	1	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]S[5a])(CC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){2|H<1>}	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C(C[5a]C[5a]S[5a])(CC)	121.1490	0.000	1	121.1490	0.000	1	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<2>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CC)	120.8680	0.840	2	120.8680	0.706	2	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[6])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6])	120.6440	0.000	1	120.6440	0.000	1	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<2>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a])	121.4896	0.911	8	121.3984	0.801	9	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a])	120.6690	0.000	1	121.3984	0.801	9	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CFe)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<2>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CFe)	120.7715	0.443	4	120.6317	0.355	6	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CFe)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(CFe)	120.3520	0.976	2	120.6317	0.355	6	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(CH)	121.3090	1.017	2	120.8033	0.690	4	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CH)	120.2975	0.111	2	120.8033	0.690	4	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CHg)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<2>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CHg)	120.4125	0.011	2	120.4125	0.000	2	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CRu)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<2>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CRu)	123.3910	0.424	2	121.9885	2.964	4	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CRu)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)2{2|H<1>}	C(C[5a]C[5a]S[5a])(CRu)	120.5860	0.919	2	121.9885	2.964	4	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC){1|C<2>,1|N<3>}	S[5a](C[5a]C[5a]C)2{2|N<3>}	C(C[5a]C[5a]S[5a])(CC[6a])	121.4090	0.290	2	121.4090	0.084	2	120.5553	4.004	77	120.6509	3.825	90	120.6905	3.784	111	120.6905	3.784	111
727	181	983	0:SP2_SP1_SP2	C[5a]	S[5a]	C	3:2:2:	3:3:	3:3:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2	C(C[5a]C[5a]S[5a])(CC[6a]O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC){4|C<3>}	S[5a](C[5a]C[5a]C)2{2|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a]O)	124.1520	0.000	1	124.1520	0.000	1	124.1520	0.000	1	124.1520	0.000	1	120.6905	3.784	111	120.6905	3.784	111