727	519	933	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	O[6a]	3:2:2:	3:2:	3:3:	C[5a,6a]-3:N[5a]-2:O[6a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a]N[5a])(O[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]N[5a])	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a,6a]O)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a]N[5a])(O[6a]C[6a]){1|O<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]N[5a]){3|C<3>}	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a,6a]O){1|N<2>,1|N<3>,2|C<3>}	122.1993	0.318	4	122.1993	0.101	4	122.1993	0.101	4	122.1993	0.101	4	121.7048	0.372	10	121.7048	0.372	10
727	519	933	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	O[6a]	3:2:2:	3:3:	3:3:	C[5a,6a]-3:N[5a]-2:O[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]O[6a])	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a,6a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]O[6a]){1|H<1>,4|C<3>}	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,5|C<3>}	121.8890	0.000	1	121.6385	0.126	2	121.7623	0.109	3	121.3752	0.284	6	121.7048	0.372	10	121.7048	0.372	10
727	519	933	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	O[6a]	3:2:2:	3:3:	3:3:	C[5a,6a]-3:N[5a]-2:O[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]O[6a])	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a,6a]){5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]O[6a]){1|H<1>,4|C<3>}	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,5|C<3>}	121.3880	0.000	1	121.6385	0.126	2	121.7623	0.109	3	121.3752	0.284	6	121.7048	0.372	10	121.7048	0.372	10
727	519	933	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	O[6a]	3:2:2:	3:3:	3:3:	C[5a,6a]-3:N[5a]-2:O[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a,6a])	N[5a](C[5a,6a]C[5a,6a]O[6a])(C[5a,6a]N[5a,6a]C[6a])	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a,6a]){1|O<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]O[6a])(C[5a,6a]N[5a,6a]C[6a]){1|C<4>,4|C<3>}	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	122.0100	0.000	1	122.0100	0.000	1	121.7623	0.109	3	121.3752	0.284	6	121.7048	0.372	10	121.7048	0.372	10
727	519	933	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	O[6a]	3:2:2:	3:3:	3:3:	C[5a,6a]-3:N[5a]-2:O[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]O[6a])	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a]){5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]O[6a]){1|H<1>,4|C<3>}	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]2){1|H<1>,5|C<3>}	121.3750	0.000	1	121.3750	0.000	1	121.3750	0.000	1	121.3752	0.284	6	121.7048	0.372	10	121.7048	0.372	10
727	519	933	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	O[6a]	3:2:2:	3:3:	3:3:	C[5a,6a]-3:N[5a]-2:O[6a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(O[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]C[5a]H)	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(O[6a]C[6a]){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]C[5a]H){1|C<4>,2|C<3>}	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O){1|H<1>,1|N<3>,2|C<3>}	120.7945	0.276	2	120.7945	0.076	2	120.7945	0.076	2	121.3752	0.284	6	121.7048	0.372	10	121.7048	0.372	10
727	519	940	0:SP2_SP-NON_SP2	C[5a]	N[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])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P){1|H<1>,2|C<3>}	P(C[5a]N[5a]S[5a])(C[5]N[5]S[5])	128.6480	0.000	1	128.6480	0.000	1	128.6480	0.000	1	128.6480	0.000	1	128.6480	0.000	1	128.6480	0.000	1
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:2:	3:1:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NH){1|C<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	N(C[5a]N[5a]S[5a])(H)	123.9730	0.501	2	123.9730	0.251	2	123.9730	0.251	2	123.9730	0.251	2	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:	C[5a](N[5a]N[5a])2(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NO)	C[5a](N[5a]N[5a])2(NN){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)(NO)	127.4630	0.000	1	127.4630	0.000	1	127.4630	0.000	1	120.6474	14.535	9	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(N[5a]O[5a])(NN)	N[5a](C[5a]N[5a]N)(O[5a]C[5a])	N(C[5a]N[5a]2)(NC[5a])	C[5a](N[5a]C[5a])(N[5a]O[5a])(NN){1|N<3>}	N[5a](C[5a]N[5a]N)(O[5a]C[5a]){1|N<3>}	N(C[5a]N[5a]2)(NC[5a])	116.4150	0.006	2	116.4150	0.000	2	116.4150	0.000	2	120.6474	14.535	9	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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]N[5a])(S[5a]C[5a])(NN)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(NC)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN){1|N<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|N<3>}	N(C[5a]N[5a]S[5a])(NC)	125.0400	0.000	1	125.0400	0.000	1	120.9223	6.710	6	120.6474	14.535	9	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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]N[5a])(S[5a]C[5a])(NN)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(NC[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN){1|C<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	N(C[5a]N[5a]S[5a])(NC[5a])	120.5850	0.000	1	120.8923	0.204	4	120.9223	6.710	6	120.6474	14.535	9	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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]N[5a])(S[5a]C[5a])(NN)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(NC[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN){1|H<1>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|H<1>}	N(C[5a]N[5a]S[5a])(NC[5a])	121.4830	0.000	1	120.8923	0.204	4	120.9223	6.710	6	120.6474	14.535	9	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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]N[5a])(S[5a]C[5a])(NN)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(NC[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN){1|S<2>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<2>}	N(C[5a]N[5a]S[5a])(NC[5a])	120.7505	0.359	2	120.8923	0.204	4	120.9223	6.710	6	120.6474	14.535	9	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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]N[5a])(S[5a]C[5a])(NN)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(NN)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN){1|C<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	N(C[5a]N[5a]S[5a])(NN)	116.9250	0.000	1	116.9250	0.000	1	120.9223	6.710	6	120.6474	14.535	9	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:2:	3:3:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](N[5a]N[5a])2(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NC[5a]O)	C[5a](N[5a]N[5a])2(NN){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)(NC[5a]O)	115.5270	0.000	1	115.5270	0.000	1	115.6712	0.540	6	120.7650	27.298	21	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:2:	3:3:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](N[5a]N[5a])2(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NOO)	C[5a](N[5a]N[5a])2(NN){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)(NOO)	115.7000	0.818	5	115.7000	0.669	5	115.6712	0.540	6	120.7650	27.298	21	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:2:	3:3:	N[5a]-2:O[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](N[5a]N[5a])(O[5a]C[5a])(NC[6a])	N[5a](C[5a]O[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]O[5a])(C[6a]C[6a]2)	C[5a](N[5a]N[5a])(O[5a]C[5a])(NC[6a]){1|H<1>}	N[5a](C[5a]O[5a]N)(N[5a]C[5a]){1|H<1>}	N(C[5a]N[5a]O[5a])(C[6a]C[6a]2)	131.3920	0.000	1	131.3920	0.000	1	131.3920	0.000	1	120.7650	27.298	21	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:2:	3:3:	N[5a]-2:O[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](N[5a]N[5a])(O[5a]C[5a])(NN)	N[5a](C[5a]O[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]O[5a])(NOO)	C[5a](N[5a]N[5a])(O[5a]C[5a])(NN){1|C<3>}	N[5a](C[5a]O[5a]N)(N[5a]C[5a]){1|C<3>}	N(C[5a]N[5a]O[5a])(NOO)	136.0830	0.000	1	136.0830	0.000	1	136.0830	0.000	1	120.7650	27.298	21	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:2:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CCO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|S<2>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<2>}	N(C[5a]N[5a]S[5a])(CCO)	120.9460	0.000	1	121.0655	0.029	2	120.7360	1.392	12	120.7650	27.298	21	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:2:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CCO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|S<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<4>}	N(C[5a]N[5a]S[5a])(CCO)	121.1850	0.000	1	121.0655	0.029	2	120.7360	1.392	12	120.7650	27.298	21	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:2:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CC[5a]H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	N(C[5a]N[5a]S[5a])(CC[5a]H)	119.3370	0.000	1	119.3370	0.000	1	120.7360	1.392	12	120.7650	27.298	21	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:2:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CC[6a]H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]H)	120.2690	0.923	5	120.7643	1.931	7	120.7360	1.392	12	120.7650	27.298	21	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:2:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CC[6a]H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|N<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|N<3>}	N(C[5a]N[5a]S[5a])(CC[6a]H)	122.0025	1.971	2	120.7643	1.931	7	120.7360	1.392	12	120.7650	27.298	21	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:2:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CHN)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|P<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|P<3>}	N(C[5a]N[5a]S[5a])(CHN)	120.1790	0.000	1	120.1790	0.000	1	120.7360	1.392	12	120.7650	27.298	21	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:2:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(COO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|S<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<4>}	N(C[5a]N[5a]S[5a])(COO)	121.8350	0.000	1	121.8350	0.000	1	120.7360	1.392	12	120.7650	27.298	21	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:2:	3:3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[5])	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	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>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<2>}	N(C[5a]N[5a]S[5a])(C[5]C[5]S[5])	125.7320	0.000	1	125.7320	0.000	1	125.7320	0.000	1	120.7650	27.298	21	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:2:	3:4:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:S-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NS)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(SC[6a]OO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NS){1|C<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	N(C[5a]N[5a]S[5a])(SC[6a]OO)	120.5020	0.869	3	120.5020	0.755	3	120.5020	0.755	3	120.5020	0.755	3	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:1:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(N)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN){1|C<4>,1|N<2>}	N[5a](C[5a]N[5a]N)2{1|C<4>}	N(C[5a]N[5a]2)(N)	120.7660	0.000	1	120.7660	0.000	1	120.7660	0.000	1	123.2020	8.731	7	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:1:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C)	N(C[5a]N[5a]2)(N)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN){1|C<4>,1|N<2>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C){1|N<2>}	N(C[5a]N[5a]2)(N)	118.2590	0.000	1	118.2590	0.000	1	118.2590	0.000	1	123.2020	8.731	7	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:1:	N[5a]-2:O[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:	C[5a](N[5a]C[5a])(O[5a]N[5a])(NH)	N[5a](C[5a]N[5a]O)(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(H)	C[5a](N[5a]C[5a])(O[5a]N[5a])(NH){1|O<1>,1|S<4>}	N[5a](C[5a]N[5a]O)(C[5a]O[5a]N){1|S<4>}	N(C[5a]N[5a]O[5a])(H)	127.6120	0.000	1	127.6120	0.000	1	127.6120	0.000	1	123.2020	8.731	7	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(H)	123.9710	0.000	1	123.9710	0.000	1	123.9710	0.000	1	123.2020	8.731	7	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C)(C[5a]S[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>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(H)	123.5210	0.000	1	123.5210	0.000	1	123.7140	0.074	2	123.2020	8.731	7	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[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>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|Br<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(H)	123.9070	0.000	1	123.9070	0.000	1	123.7140	0.074	2	123.2020	8.731	7	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:1:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]H)	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>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]H){1|O<1>}	N(C[5a]N[5a]S[5a])(H)	124.3780	0.000	1	124.3780	0.000	1	124.3780	0.000	1	123.2020	8.731	7	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NC[5a])	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN){1|Mn<6>,1|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|Mn<6>}	N(C[5a]N[5a]2)(NC[5a])	130.2600	0.000	1	129.8620	0.317	2	126.1616	13.237	7	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NC[5a])	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN){1|Mn<7>,1|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|Mn<7>}	N(C[5a]N[5a]2)(NC[5a])	129.4640	0.000	1	129.8620	0.317	2	126.1616	13.237	7	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NC[6a])	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN){1|C<4>,1|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]2)(NC[6a])	127.7100	0.000	1	127.7100	0.000	1	126.1616	13.237	7	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(NN)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN){1|C<3>,1|N<3>}	N[5a](C[5a]N[5a]N)2{1|C<3>}	N(C[5a]N[5a]2)(NN)	123.8990	0.000	1	121.7075	9.605	2	126.1616	13.237	7	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(NN)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN){1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]N)2{1|H<1>}	N(C[5a]N[5a]2)(NN)	119.5160	0.000	1	121.7075	9.605	2	126.1616	13.237	7	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(N[5a]O[5a])(NN)	N[5a](C[5a]N[5a]N)(C[5a]O[5a]N)	N(C[5a]N[5a]2)(NC[5a])	C[5a](N[5a]C[5a])(N[5a]O[5a])(NN){1|N<3>}	N[5a](C[5a]N[5a]N)(C[5a]O[5a]N)	N(C[5a]N[5a]2)(NC[5a])	126.1410	0.197	2	126.1410	0.039	2	126.1616	13.237	7	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C)	N(C[5a]N[5a]2)(NC[6a])	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN){1|C<4>,1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C){1|H<1>}	N(C[5a]N[5a]2)(NC[6a])	116.8810	0.000	1	116.8810	0.000	1	120.3537	11.972	3	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H)	N(C[5a]N[5a]2)(NN)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN){1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H){1|N<3>}	N(C[5a]N[5a]2)(NN)	123.8010	0.000	1	123.8010	0.000	1	120.3537	11.972	3	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]N[5a])2(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)(NO)	C[5a](N[5a]N[5a])2(NN){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)(NO)	120.3790	0.000	1	120.3790	0.000	1	120.3537	11.972	3	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:N[5a]-2:N-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN)	N[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NN)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N){1|N<3>,2|N<2>}	N(C[5a]N[5a]2)(NN)	118.1720	0.000	1	118.1720	0.000	1	117.6143	0.275	3	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:N[5a]-2:N-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN)	N[5a](N[5a]C[5a]Mn)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NC[5a])	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN){1|Mn<6>,1|H<1>}	N[5a](N[5a]C[5a]Mn)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]2)(NC[5a])	117.5400	0.000	1	117.3355	0.084	2	117.6143	0.275	3	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:N[5a]-2:N-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN)	N[5a](N[5a]C[5a]Mn)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NC[5a])	C[5a](N[5a]C[5a])(N[5a]N[5a])(NN){1|Mn<7>,1|H<1>}	N[5a](N[5a]C[5a]Mn)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]2)(NC[5a])	117.1310	0.000	1	117.3355	0.084	2	117.6143	0.275	3	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:2:	N[5a]-2:O[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a])(O[5a]N[5a])(NN)	N[5a](C[5a]N[5a]C[5])(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(NC[5a])	C[5a](N[5a]C[5a])(O[5a]N[5a])(NN){1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]O[5a]N){1|C<3>,1|N<3>}	N(C[5a]N[5a]O[5a])(NC[5a])	123.9340	0.000	1	123.9340	0.000	1	123.9340	0.000	1	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NC[5a])	121.3280	1.013	2	121.3280	1.025	2	121.3280	1.025	2	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C)(C[5a]S[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>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|N<2>}	N(C[5a]N[5a]S[5a])(NC)	120.8480	0.767	2	120.8480	0.588	2	120.5259	1.233	14	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C)(C[5a]S[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>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(NC[5a])	121.3355	0.158	2	121.3355	0.025	2	120.5259	1.233	14	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C)(C[5a]S[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>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(NC[6a])	120.8690	0.000	1	120.8690	0.000	1	120.5259	1.233	14	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[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>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){3|C<3>}	N(C[5a]N[5a]S[5a])(NC[6a])	120.6690	0.000	1	120.6690	0.000	1	120.5259	1.233	14	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]H)(C[5a]S[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>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(NC[5a])	122.3440	0.000	1	121.3543	0.820	3	120.5259	1.233	14	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]H)(C[5a]S[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>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(NC[5a])	120.8595	0.412	2	121.3543	0.820	3	120.5259	1.233	14	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]H)(C[5a]S[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>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(NC[6])	120.7120	0.000	1	120.7120	0.000	1	120.5259	1.233	14	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]H)(C[5a]S[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>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(NC[6a])	119.8650	0.007	2	119.8650	0.000	2	120.5259	1.233	14	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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]N[5a])(NN)	N[5a](C[5a]N[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NC[5a])	C[5a](N[5a]C[5a])(S[5a]N[5a])(NN){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NC[5a])	118.4760	0.868	2	118.4760	0.754	2	120.5259	1.233	14	121.6996	11.738	30	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:N[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NN)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NOO)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NN){1|C<3>,1|N<2>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]2)(NOO)	113.8770	0.000	1	113.8770	0.000	1	113.8770	0.000	1	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CC[5a]H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC){2|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]2)(CC[5a]H)	125.4640	0.000	1	125.4640	0.000	1	126.6412	4.444	4	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CC[6a]H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC){2|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]2)(CC[6a]H)	129.7990	0.000	1	129.7990	0.000	1	126.6412	4.444	4	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(CC[6a]H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC){1|H<1>,1|N<2>}	N[5a](C[5a]N[5a]N)2{1|H<1>}	N(C[5a]N[5a]2)(CC[6a]H)	125.5710	0.000	1	125.5710	0.000	1	126.6412	4.444	4	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(CN[6]H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC){1|C<3>,1|N<3>}	N[5a](C[5a]N[5a]N)2{1|C<3>}	N(C[5a]N[5a]2)(CN[6]H)	125.7310	0.000	1	125.7310	0.000	1	126.6412	4.444	4	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC[5a])	N[5a](C[5a]N[5a]N)2	N(C[5a]C[5a,6a]N[5a])(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC[5a]){1|H<1>,1|N<2>}	N[5a](C[5a]N[5a]N)2{1|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5a]N[5a]2)	126.7020	0.000	1	126.7020	0.000	1	126.7020	0.000	1	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H)	N(C[5a]N[5a]2)(CC[5a]H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC){2|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H){1|H<1>}	N(C[5a]N[5a]2)(CC[5a]H)	120.0710	0.000	1	120.0710	0.000	1	119.6343	0.144	3	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H)	N(C[5a]N[5a]2)(CC[6a]H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC){1|H<1>,1|N<2>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H){1|N<2>}	N(C[5a]N[5a]2)(CC[6a]H)	119.4420	0.000	1	119.4160	0.001	2	119.6343	0.144	3	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H)	N(C[5a]N[5a]2)(CC[6a]H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC){2|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H){1|H<1>}	N(C[5a]N[5a]2)(CC[6a]H)	119.3900	0.000	1	119.4160	0.001	2	119.6343	0.144	3	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a,6a]N[5a])(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC[5a]){1|H<1>,1|N<2>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H){1|N<2>}	N(C[5a]C[5a,6a]N[5a])(C[5a]N[5a]2)	118.6360	0.000	1	118.6360	0.000	1	118.6360	0.000	1	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N-3:	C[5a](N[5a]N[5a])2(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)(NC[5a]O)	C[5a](N[5a]N[5a])2(NN){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)(NC[5a]O)	131.2390	0.000	1	131.2390	0.000	1	131.9287	0.475	6	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N-3:	C[5a](N[5a]N[5a])2(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)(NOO)	C[5a](N[5a]N[5a])2(NN){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)(NOO)	132.0666	0.671	5	132.0666	0.451	5	131.9287	0.475	6	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:N[5a]-2:N-2:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NN)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NOO)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NN){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|N<3>,2|N<2>}	N(C[5a]N[5a]2)(NOO)	129.9820	0.000	1	129.9820	0.000	1	129.9820	0.000	1	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:N[5a]-2:N-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC)	N[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CN[6]H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NC){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N){1|N<3>,2|C<3>}	N(C[5a]N[5a]2)(CN[6]H)	118.8830	0.000	1	118.8830	0.000	1	118.8830	0.000	1	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:O[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a])(O[5a]N[5a])(NC)	N[5a](C[5a]N[5a]O)(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(CNN)	C[5a](N[5a]C[5a])(O[5a]N[5a])(NC){1|O<2>}	N[5a](C[5a]N[5a]O)(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(CNN)	133.4240	0.000	1	133.4240	0.000	1	133.4240	0.000	1	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:O[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:	C[5a](N[5a]C[5a])(O[5a]N[5a])(NN)	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(NOO)	C[5a](N[5a]C[5a])(O[5a]N[5a])(NN){1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]N){2|N<2>}	N(C[5a]N[5a]O[5a])(NOO)	136.8985	0.175	2	136.8985	0.031	2	136.7405	0.384	4	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:O[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:	C[5a](N[5a]C[5a])(O[5a]N[5a])(NN)	N[5a](C[5a]N[5a]C)(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(NOO)	C[5a](N[5a]C[5a])(O[5a]N[5a])(NN){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(NOO)	135.8680	0.000	1	135.8680	0.000	1	136.7405	0.384	4	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:2:	3:3:	3:3:	N[5a]-2:O[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:	C[5a](N[5a]C[5a])(O[5a]N[5a])(NN)	N[5a](C[5a]N[5a]C[5])(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(NOO)	C[5a](N[5a]C[5a])(O[5a]N[5a])(NN){1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]O[5a]N){1|C<3>,1|N<2>}	N(C[5a]N[5a]O[5a])(NOO)	137.2970	0.000	1	137.2970	0.000	1	136.7405	0.384	4	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[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>}	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	N(C[5a]N[5a]S[5a])(CCN)	127.0110	0.000	1	127.0110	0.000	1	127.0110	0.000	1	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[5a]H)	127.9080	0.000	1	127.9080	0.000	1	125.8074	11.907	17	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]H)	124.6600	3.075	13	124.6600	9.458	13	125.8074	11.907	17	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]N)	129.3770	0.000	1	129.3770	0.000	1	125.8074	11.907	17	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CNN)	130.4305	0.045	2	130.4305	0.002	2	125.8074	11.907	17	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(C[5]N[5]2)	129.7075	0.206	2	129.7075	0.042	2	129.7075	0.042	2	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])2	125.1153	3.314	3	125.1153	10.983	3	125.1153	10.983	3	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C)(C[5a]S[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>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CCO)	122.3730	0.000	1	122.3730	0.000	1	126.5228	8.358	28	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C)(C[5a]S[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>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CC[6a]H)	126.9820	0.395	3	126.9820	0.156	3	126.5228	8.358	28	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C)(C[5a]S[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>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CNN)	129.4980	0.915	2	129.4980	0.837	2	126.5228	8.358	28	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C)(C[5a]S[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>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CNS)	118.5340	0.000	1	118.5340	0.000	1	126.5228	8.358	28	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C[5])(C[5a]S[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>}	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N){1|Fe<10>,1|N<3>,2|C<4>}	N(C[5a]N[5a]S[5a])(CC[6a]H)	121.3090	0.000	1	121.3090	0.000	1	126.5228	8.358	28	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[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>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]H)	127.7553	1.013	3	128.1372	0.788	5	126.5228	8.358	28	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[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>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|N<3>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]H)	128.7100	0.078	2	128.1372	0.788	5	126.5228	8.358	28	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[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>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CSS)	128.4860	0.000	1	128.4860	0.000	1	126.5228	8.358	28	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]H)(C[5a]S[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>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CC[5a]H)	124.9905	4.847	2	124.9905	23.496	2	126.5228	8.358	28	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]H)(C[5a]S[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>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CC[6a]H)	125.9157	2.280	6	126.1305	3.899	8	126.5228	8.358	28	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]H)(C[5a]S[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>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6a]H)	126.7750	0.451	2	126.1305	3.899	8	126.5228	8.358	28	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]H)(C[5a]S[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>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6a]N)	129.5230	0.000	1	129.5230	0.000	1	126.5228	8.358	28	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]H)(C[5a]S[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>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|P<3>}	N(C[5a]N[5a]S[5a])(CHN)	127.8150	0.000	1	127.8150	0.000	1	126.5228	8.358	28	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]H)(C[5a]S[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>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CNN)	129.5620	0.000	1	129.5620	0.000	1	126.5228	8.358	28	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]H)(C[5a]S[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>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CNO)	125.3830	0.000	1	125.3830	0.000	1	126.5228	8.358	28	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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])	N[5a](C[5a]C[5a]C)(C[5a]S[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>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5a]N[5a]S[5a])	123.7280	0.000	1	123.7280	0.000	1	123.7280	0.000	1	126.8316	21.171	75	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]CH)	122.7700	0.000	1	122.7700	0.000	1	122.7700	0.000	1	122.6800	10.380	8	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(PC[6a]2Se)	122.0270	0.000	1	122.0270	0.000	1	122.0270	0.000	1	122.6800	10.380	8	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[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>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]HH)	124.4990	0.000	1	124.4990	0.000	1	124.4990	0.000	1	122.6800	10.380	8	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]H)(C[5a]S[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>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(SC[6a]OO)	122.4288	4.141	5	122.4288	17.151	5	122.4288	17.151	5	122.6800	10.380	8	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:1:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NH){1|C<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|N<3>}	N(C[5a]N[5a]2)(H)	129.8680	0.000	1	129.8680	0.000	1	129.8680	0.000	1	129.8680	0.000	1	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NC[5a])	120.2288	6.499	4	120.9668	34.400	5	120.8391	14.788	35	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NC[5a])	123.9190	0.000	1	120.9668	34.400	5	120.8391	14.788	35	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NN)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NN)	126.0627	0.523	4	126.0627	0.273	4	120.8391	14.788	35	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]2)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NN)	C[5a](C[5a]N[5a]2)(N[5a]O[5a])(NN){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	N(C[5a]C[5a]N[5a])(NN)	127.9050	0.000	1	127.9050	0.000	1	120.8391	14.788	35	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<4>}	N(C[5a]C[5a]N[5a])(NC[5a])	118.9900	0.611	2	118.9900	0.373	2	120.8391	14.788	35	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]C[3])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]N[5a]C[3])(N[5a]O[5a])(NN){1|H<1>,2|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<4>}	N(C[5a]C[5a]N[5a])(NC[5a])	115.3260	0.000	1	115.3260	0.000	1	120.8391	14.788	35	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NC[5a])	124.8520	0.000	1	124.8520	0.000	1	120.8391	14.788	35	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<2>}	N(C[5a]C[5a]N[5a])(NC[5a])	120.4150	2.488	16	119.8487	6.261	20	120.8391	14.788	35	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	N(C[5a]C[5a]N[5a])(NC[5a])	117.5835	0.376	4	119.8487	6.261	20	120.8391	14.788	35	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|O<2>}	N(C[5a]C[5a]N[5a])(NC[5a])	117.2450	0.000	1	117.2450	0.000	1	120.8391	14.788	35	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	N[5a,6a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])	N(C[5a]N[5a,6a]N[5a])(NO)	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NN){1|C<3>,1|N<2>}	N[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a]){2|N<2>}	N(C[5a]N[5a,6a]N[5a])(NO)	131.2660	0.000	1	131.2660	0.000	1	131.2660	0.000	1	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]2)(NC[5a])	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NN){1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]){2|H<1>}	N(C[5a]N[5a]2)(NC[5a])	119.6120	0.000	1	119.6120	0.000	1	125.4271	33.054	15	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]2)(NC[6])	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NN){1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]){2|H<1>}	N(C[5a]N[5a]2)(NC[6])	118.0875	0.654	4	118.0875	0.427	4	125.4271	33.054	15	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NC[5a])	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)(NC[5a])	130.7170	0.000	1	130.7170	0.000	1	125.4271	33.054	15	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NO)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)(NO)	132.1110	0.000	1	132.1110	0.000	1	125.4271	33.054	15	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NC[6a])	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|H<1>}	N(C[5a]N[5a]2)(NC[6a])	125.9265	2.778	4	125.9265	7.718	4	125.4271	33.054	15	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NC[5a])	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|N<2>}	N(C[5a]N[5a]2)(NC[5a])	131.8610	0.000	1	131.3780	0.467	2	125.4271	33.054	15	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NC[5a])	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|N<3>}	N(C[5a]N[5a]2)(NC[5a])	130.8950	0.000	1	131.3780	0.467	2	125.4271	33.054	15	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:	C[5a](N[5a]N[5a]O)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NC[5a])	C[5a](N[5a]N[5a]O)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|O<1>}	N(C[5a]N[5a]2)(NC[5a])	129.4330	0.000	1	130.0770	0.829	2	125.4271	33.054	15	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:2:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:	C[5a](N[5a]N[5a]O)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NC[5a])	C[5a](N[5a]N[5a]O)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|O<2>}	N(C[5a]N[5a]2)(NC[5a])	130.7210	0.000	1	130.0770	0.829	2	125.4271	33.054	15	122.3929	25.337	51	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC[5])	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	N(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC[5]){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<4>,1|H<1>}	N(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])	118.8010	0.000	1	118.8010	0.000	1	118.8010	0.000	1	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	N(C[5a]C[5a]N[5a])(CC[6a]H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]H)	116.1880	0.190	2	116.5803	0.480	3	116.5803	0.480	3	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	N(C[5a]C[5a]N[5a])(CC[6a]H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC){1|H<1>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){2|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]H)	117.3650	0.000	1	116.5803	0.480	3	116.5803	0.480	3	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a])	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)	125.1270	0.000	1	125.1270	0.000	1	125.1270	0.000	1	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a]O)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NC[5a]O)	127.9220	0.000	1	127.9220	0.000	1	130.4383	6.529	34	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NOO)	131.2220	0.603	3	131.2345	0.413	11	130.4383	6.529	34	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NOO)	131.6170	0.000	1	131.2345	0.413	11	130.4383	6.529	34	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NOO)	131.1853	0.734	7	131.2345	0.413	11	130.4383	6.529	34	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a]O)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<4>}	N(C[5a]C[5a]N[5a])(NC[5a]O)	129.0980	0.000	1	129.0980	0.000	1	130.4383	6.529	34	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NOO)	131.4390	0.760	3	131.4390	0.577	3	130.4383	6.529	34	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NOO)	133.2480	0.000	1	131.0170	4.138	5	130.4383	6.529	34	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN){1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NOO)	131.3980	0.000	1	131.0170	4.138	5	130.4383	6.529	34	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NOO)	130.1463	2.140	3	131.0170	4.138	5	130.4383	6.529	34	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NN){1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NOO)	129.6930	4.550	8	129.6930	20.705	8	130.4383	6.529	34	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]Cl)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a]O)	C[5a](C[5a]N[5a]Cl)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|Cl<1>}	N(C[5a]C[5a]N[5a])(NC[5a]O)	130.3500	0.000	1	130.3500	0.000	1	130.4383	6.529	34	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a]O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	N(C[5a]C[5a]N[5a])(NC[5a]O)	126.4560	0.000	1	126.4560	0.000	1	130.4383	6.529	34	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<2>}	N(C[5a]C[5a]N[5a])(NOO)	131.3545	0.422	2	131.3545	0.178	2	130.4383	6.529	34	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a]O)	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NN){2|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	N(C[5a]C[5a]N[5a])(NC[5a]O)	127.8410	0.000	1	127.8410	0.000	1	130.4383	6.529	34	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	N[5a,6a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])	N(C[5a]N[5a,6a]N[5a])(NOO)	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NN){1|C<3>,1|N<2>}	N[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a]){2|N<2>}	N(C[5a]N[5a,6a]N[5a])(NOO)	135.7872	0.528	6	135.7872	0.279	6	135.7872	0.279	6	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(NC)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(CHN)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(NC){2|C<3>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<3>}	N(C[5a]N[5a]2)(CHN)	128.9610	0.000	1	128.9610	0.000	1	128.9610	0.000	1	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5]-3:	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(NC[5])	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(C[5]N[5]2)	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(NC[5])	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|Mn<6>}	N(C[5a]N[5a]2)(C[5]N[5]2)	122.9655	0.015	2	122.9655	0.000	2	122.9655	0.000	2	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](N[5a]N[5a]Cd)(N[5a]N[5a])(NC[5a])	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)2	C[5a](N[5a]N[5a]Cd)(N[5a]N[5a])(NC[5a])	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|Cd<6>}	N(C[5a]N[5a]2)2	122.0455	0.172	2	122.0455	0.030	2	122.5362	0.382	4	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(NC[5a])	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)2	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(NC[5a])	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|Zn<5>}	N(C[5a]N[5a]2)2	123.0270	0.392	2	123.0270	0.153	2	122.5362	0.382	4	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]2)(NOO)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NN){1|C<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|H<1>}	N(C[5a]N[5a]2)(NOO)	134.7650	0.000	1	134.7650	0.000	1	131.2779	55.981	48	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NOO)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(NN){2|N<2>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<3>}	N(C[5a]N[5a]2)(NOO)	134.4493	0.232	3	134.4493	0.054	3	131.2779	55.981	48	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NOO)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)(NOO)	135.4807	0.694	16	135.4807	0.481	16	131.2779	55.981	48	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](N[5a]N[5a]C[5])(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NOO)	C[5a](N[5a]N[5a]C[5])(N[5a]N[5a])(NN){2|N<2>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<3>}	N(C[5a]N[5a]2)(NOO)	134.5880	0.317	2	134.5880	0.100	2	131.2779	55.981	48	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NC[5]O)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|H<1>}	N(C[5a]N[5a]2)(NC[5]O)	119.8580	0.348	2	119.8580	0.121	2	131.2779	55.981	48	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NOO)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|H<1>}	N(C[5a]N[5a]2)(NOO)	119.0930	0.525	11	119.0930	0.276	11	131.2779	55.981	48	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](N[5a]N[5a]O)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NOO)	C[5a](N[5a]N[5a]O)(N[5a]N[5a])(NN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|O<2>}	N(C[5a]N[5a]2)(NOO)	136.6629	0.496	13	136.6629	0.246	13	131.2779	55.981	48	130.0967	41.892	100	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:4:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:P-4:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NP)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	N(C[5a]C[5a]N[5a])(PC[6a]3)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NP){1|C<3>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(PC[6a]3)	124.4005	0.043	2	124.4005	0.002	2	124.4005	0.002	2	125.0188	1.117	5	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:2:	3:4:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O[5a]-2:	C[5a]-3:S-4:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NS)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	N(C[5a]C[5a]N[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NS){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)	125.4310	1.263	3	125.4310	1.596	3	125.4310	1.596	3	125.0188	1.117	5	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:1:	N[5a]-3:N[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NH)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NH){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]N){2|C<3>,2|C<4>}	N(C[5a]N[5a]2)(H)	124.2050	0.000	1	124.2050	0.000	1	124.2050	0.000	1	124.5700	0.266	2	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:1:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>,1|C<4>}	N(C[5a]N[5a]2)(H)	124.9350	0.000	1	124.9350	0.000	1	124.9350	0.000	1	124.5700	0.266	2	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:2:	C[5,5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N-2:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NN)	N[5a](C[5a]C[5,5a]N)(N[5a]C[5,5a]C)	N(C[5a]C[5,5a]N[5a])(NC[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NN){1|N<4>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5,5a]N)(N[5a]C[5,5a]C){2|C<4>}	N(C[5a]C[5,5a]N[5a])(NC[5a])	116.8900	0.000	1	116.8900	0.000	1	116.8900	0.000	1	125.3441	31.389	19	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:2:	C[5a,6a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NN)	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)	N(C[5a]C[5a,6a]N[5a])(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NN){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H){2|C<3>}	N(C[5a]C[5a,6a]N[5a])(NC[6a])	115.1470	0.000	1	115.1470	0.000	1	115.1470	0.000	1	125.3441	31.389	19	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:2:	C[5a,6a]-3:N[5a]-2:N-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NN)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]N)	N(C[5a]C[5a,6a]N[5a])(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NN){1|F<1>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]N){4|C<3>}	N(C[5a]C[5a,6a]N[5a])(NC[6a])	122.3030	6.052	3	122.3030	36.624	3	122.3030	36.624	3	125.3441	31.389	19	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NN)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(NC[6a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(NC[6a])	127.3880	0.000	1	127.3880	0.000	1	127.3880	0.000	1	125.3441	31.389	19	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NN)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NN){1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|N<2>,1|N<3>}	N(C[5a]C[5a]N[5a])(NN)	121.3620	0.000	1	121.3620	0.000	1	121.3620	0.000	1	125.3441	31.389	19	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:2:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NC[6a])	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NN){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>,1|H<1>}	N(C[5a]N[5a]2)(NC[6a])	130.1665	0.226	2	130.1665	0.051	2	127.8201	17.723	12	125.3441	31.389	19	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:2:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NN)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NN){2|C<2>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<2>,1|H<1>}	N(C[5a]N[5a]2)(NN)	128.1670	0.000	1	128.1670	0.000	1	127.8201	17.723	12	125.3441	31.389	19	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:2:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NN)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NC[6a])	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NN){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){1|H<1>,3|C<3>}	N(C[5a]N[5a]2)(NC[6a])	121.8040	0.000	1	121.8040	0.000	1	127.8201	17.723	12	125.3441	31.389	19	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:2:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NC[6a])	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NN){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){2|H<1>}	N(C[5a]N[5a]2)(NC[6a])	125.6567	7.708	3	125.6567	59.408	3	127.8201	17.723	12	125.3441	31.389	19	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:2:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(NN)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(NC[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(NN){1|N<3>,2|N<2>}	N[5a](C[5a]N[5a]N)2{1|C<3>}	N(C[5a]N[5a]2)(NC[5a])	130.8520	0.000	1	130.8520	0.000	1	127.8201	17.723	12	125.3441	31.389	19	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:2:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(NN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NN)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(NN){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>,1|S<4>}	N(C[5a]N[5a]2)(NN)	128.3060	0.000	1	128.3060	0.000	1	127.8201	17.723	12	125.3441	31.389	19	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:2:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NN)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NN)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NN){1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|H<1>,1|N<2>,1|N<3>}	N(C[5a]N[5a]2)(NN)	129.0480	0.212	2	129.0480	0.045	2	127.8201	17.723	12	125.3441	31.389	19	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:2:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NN)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NN)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NN){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]2)(NN)	129.3130	0.000	1	129.3130	0.000	1	127.8201	17.723	12	125.3441	31.389	19	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[6a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[6a]){1|C<3>,1|C<4>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){1|C<4>,3|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	130.9990	0.000	1	131.2850	0.164	2	131.2850	0.164	2	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[6a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[6a]){1|C<3>,1|H<1>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	131.5710	0.000	1	131.2850	0.164	2	131.2850	0.164	2	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(CC[6a]H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]H)	123.3680	0.000	1	123.3680	0.000	1	123.3680	0.000	1	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[5a])	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[5a]){2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])	125.2770	0.000	1	125.2770	0.000	1	125.2770	0.000	1	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a])	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){2|C<4>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	123.9790	0.643	2	123.9790	0.414	2	123.9790	0.414	2	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:N-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC)	N[5a](N[5a]C[5a]Ir)(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(CCO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC){1|Ir<6>,1|C<3>}	N[5a](N[5a]C[5a]Ir)(C[5a]C[5a]N){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(CCO)	117.3380	0.000	1	117.3380	0.000	1	117.3380	0.000	1	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	C[5a]-3:N[5a]-2:N-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]Ir)(N[5a]N[5a])(NN)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(NC[6a]Ir)	C[5a](C[5a]N[5a]Ir)(N[5a]N[5a])(NN){1|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N){1|Ir<6>,2|C<3>}	N(C[5a]C[5a]N[5a])(NC[6a]Ir)	123.8665	0.397	2	123.8665	0.157	2	123.8665	0.157	2	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a,6]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])(NC[6a])	N[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6]C)	N(C[5a]N[5a,6]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])(NC[6a]){1|C<4>,1|N<2>,2|C<3>}	N[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6]C){1|C<3>,1|N<2>}	N(C[5a]N[5a,6]N[5a])(C[6a]C[6a]2)	133.7000	0.000	1	133.7000	0.000	1	133.7000	0.000	1	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[4]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NC[4])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[4]N[4]S[4])(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NC[4]){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<4>,1|H<1>,2|C<3>}	N(C[4]N[4]S[4])(C[5a]N[5a]2)	127.5680	0.263	2	127.5680	0.069	2	127.5680	0.069	2	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NC[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5]N[5]S[5])(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NC[5]){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<4>,1|H<1>,2|C<3>}	N(C[5]N[5]S[5])(C[5a]N[5a]2)	128.8080	0.000	1	128.8080	0.000	1	128.8080	0.000	1	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CNN)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CNN)	130.5220	0.000	1	130.5220	0.000	1	126.4254	16.413	10	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CC[5]O)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(CC[5]O)	123.0600	0.000	1	123.0600	0.000	1	126.4254	16.413	10	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CC[6a]H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(CC[6a]H)	128.5853	0.931	3	128.5853	0.867	3	126.4254	16.413	10	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CC[6a]O)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(CC[6a]O)	122.9370	0.000	1	122.9370	0.000	1	126.4254	16.413	10	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CC[6a]S)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(CC[6a]S)	120.8065	0.009	2	120.8065	0.000	2	126.4254	16.413	10	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CNN)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(CNN)	130.1830	0.570	2	130.1830	0.325	2	126.4254	16.413	10	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NC[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(C[6]C[6]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NC[6]){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(C[6]C[6]2)	130.7800	0.000	1	130.7800	0.000	1	130.7800	0.000	1	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CC[5a]H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC){1|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]2)(CC[5a]H)	130.6200	0.000	1	130.6200	0.000	1	129.8170	1.290	2	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(CC[6a]H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC){1|N<2>}	N[5a](C[5a]N[5a]N)2{1|H<1>}	N(C[5a]N[5a]2)(CC[6a]H)	129.0140	0.000	1	129.0140	0.000	1	129.8170	1.290	2	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC[5a])	N[5a](C[5a]N[5a]N)2	N(C[5a]C[5a,6a]N[5a])(C[5a]N[5a]2)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC[5a]){1|N<2>}	N[5a](C[5a]N[5a]N)2{1|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5a]N[5a]2)	130.6450	0.000	1	130.6450	0.000	1	130.6450	0.000	1	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NN)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(NOO)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NN){1|N<2>}	N[5a](C[5a]N[5a]N)2{1|C<4>}	N(C[5a]N[5a]2)(NOO)	134.1250	0.000	1	136.1800	2.569	7	124.5800	63.241	23	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NN)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(NOO)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NN){1|N<3>}	N[5a](C[5a]N[5a]N)2{1|C<4>}	N(C[5a]N[5a]2)(NOO)	136.5225	1.448	6	136.1800	2.569	7	124.5800	63.241	23	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NN)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NOO)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NN){1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|H<1>,2|N<2>}	N(C[5a]N[5a]2)(NOO)	119.0697	0.152	3	119.0697	0.023	3	124.5800	63.241	23	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NN)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NOO)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NN){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]2)(NOO)	119.6556	1.442	11	119.6556	2.078	11	124.5800	63.241	23	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NN)	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NOO)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NN){1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]N){1|C<3>,1|H<1>,1|N<2>}	N(C[5a]N[5a]2)(NOO)	119.0250	0.000	1	119.0250	0.000	1	124.5800	63.241	23	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NN)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NOO)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NN){1|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]2)(NOO)	119.6350	0.000	1	119.6350	0.000	1	124.5800	63.241	23	125.8508	38.560	50	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:4:	C[5a,6a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:	C[5a]-3:S-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NS)	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NS){1|C<4>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C){2|C<3>}	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)	122.3750	0.000	1	122.3750	0.000	1	122.3750	0.000	1	125.1010	10.248	3	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:4:	N[5a]-3:N[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:	C[5a]-3:P-4:	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(NP)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(PC[6a]3)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(NP){1|C<3>,1|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]N){1|H<1>,2|C<3>,2|C<4>}	N(C[5a]N[5a]2)(PC[6a]3)	128.6260	0.000	1	128.6260	0.000	1	128.6260	0.000	1	125.1010	10.248	3	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	3:3:	3:4:	N[5a]-3:N[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-4:	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(NC[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(C[6]C[6]2H)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(NC[6]){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(C[6]C[6]2H)	124.3020	0.000	1	124.3020	0.000	1	124.3020	0.000	1	125.1010	10.248	3	125.7742	37.962	387	125.7742	37.962	387
727	519	941	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:2:	4:3:	3:3:	N[5a]-3:N[5a]-2:N-2:	N[5a]-4:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(NC[6a])	N[5a](N[5a]C[5a]CC)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(NC[6a]){1|O<1>,2|C<3>,2|C<4>}	N[5a](N[5a]C[5a]CC)(C[5a]N[5a]N){1|C<3>,1|O<1>}	N(C[5a]N[5a]2)(C[6a]C[6a]2)	130.8820	0.000	1	130.8820	0.000	1	130.8820	0.000	1	130.8820	0.000	1	125.7742	37.962	387	125.7742	37.962	387
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:I-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(I)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]I)	I(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(I){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]I){1|H<1>,2|C<3>}	I(C[5a]N[5a]2)	122.1540	0.000	1	122.1540	0.000	1	122.1540	0.000	1	122.1095	4.417	4	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:I-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(I)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)	I(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(I){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I){3|C<3>}	I(C[5a]N[5a]2)	119.2880	0.000	1	119.2880	0.000	1	119.2880	0.000	1	122.1095	4.417	4	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[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)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[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>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]I){1|C<3>,1|S<2>}	I(C[5a]N[5a]S[5a])	122.6520	0.000	1	122.6520	0.000	1	122.6520	0.000	1	122.1095	4.417	4	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]H)(C[5a]S[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>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]I){1|I<1>}	I(C[5a]N[5a]S[5a])	124.3440	0.000	1	124.3440	0.000	1	124.3440	0.000	1	122.1095	4.417	4	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(I)	N[5a](C[5a]C[5a]I)(N[5a]N[5a])	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(I){1|C<4>}	N[5a](C[5a]C[5a]I)(N[5a]N[5a]){1|C<4>,1|I<1>}	I(C[5a]C[5a]N[5a])	124.2200	0.000	1	124.2200	0.000	1	124.2200	0.000	1	124.2200	0.000	1	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(I)	N[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]C)	I(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(I){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]C){2|C<3>}	I(C[5a]C[5a,6a]N[5a])	124.3470	0.000	1	124.3470	0.000	1	124.3470	0.000	1	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:I-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(I)	N[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]H)	I(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(I){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>}	I(C[5a]C[5a,6a]N[5a])	119.8750	0.000	1	119.8750	0.000	1	119.8750	0.000	1	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:I-1:	N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(N[5a]N[5a,6])(I)	N[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]I)	I(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(N[5a]N[5a,6])(I){1|C<4>,1|H<1>,2|C<3>}	N[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]I){1|H<1>,4|C<3>}	I(C[5a]C[5a,6a]N[5a])	121.4200	0.000	1	121.4200	0.000	1	121.4200	0.000	1	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:I-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(I)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I)	I(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(I){1|C<4>,1|N<3>,2|N<2>}	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	I(C[5a]C[5a,6a]N[5a])	120.7670	0.000	1	120.7670	0.000	1	120.7670	0.000	1	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:I-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5,5a]C[6a])(N[5a]C[5,5a])(I)	N[5a](C[5,5a]N[5,5a]S[5])(C[5a]C[5a]I)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5,5a]C[6a])(N[5a]C[5,5a])(I){1|S<2>,3|C<3>}	N[5a](C[5,5a]N[5,5a]S[5])(C[5a]C[5a]I){3|C<3>}	I(C[5a]C[5a]N[5a])	119.7975	0.805	2	119.7975	0.649	2	119.7975	0.649	2	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:I-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(I)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]I)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(I){1|S<2>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]I){3|C<3>}	I(C[5a]C[5a]N[5a])	119.8820	0.000	1	119.8820	0.000	1	119.8820	0.000	1	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:I-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(I)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]I)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(I){4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]I){1|H<1>,3|C<3>}	I(C[5a]C[5a]N[5a])	121.5115	2.466	4	121.5115	6.080	4	121.5115	6.080	4	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(I)	N[5a](C[5a]C[5a]I)(C[5a]N[5a]H)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(I){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]I)(C[5a]N[5a]H){1|C<4>,1|H<1>}	I(C[5a]C[5a]N[5a])	122.3480	0.000	1	122.3480	0.000	1	121.0332	2.343	9	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(I)	N[5a](C[5a]C[5a]I)(C[5a]N[5a]S)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(I){1|C<4>,1|S<2>}	N[5a](C[5a]C[5a]I)(C[5a]N[5a]S){1|C<4>,1|H<1>}	I(C[5a]C[5a]N[5a])	121.7565	0.795	2	121.7565	0.633	2	121.0332	2.343	9	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(I)	N[5a](C[5a]C[5a]I)(C[5a]N[5a]I)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(I){1|C<4>,1|I<1>}	N[5a](C[5a]C[5a]I)(C[5a]N[5a]I){1|C<4>,1|I<1>}	I(C[5a]C[5a]N[5a])	121.2370	0.028	3	121.2370	0.001	3	121.0332	2.343	9	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(I)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(I){1|C<3>,1|H<1>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I){1|H<1>,1|I<1>,2|C<3>}	I(C[5a]C[5a]N[5a])	120.7345	2.708	2	120.7345	7.331	2	121.0332	2.343	9	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]I)(N[5a]C[5a])(I)	N[5a](C[5a]S[5a]Br)(C[5a]C[5a]I)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]I)(N[5a]C[5a])(I){1|Br<1>}	N[5a](C[5a]S[5a]Br)(C[5a]C[5a]I){1|I<1>}	I(C[5a]C[5a]N[5a])	118.2580	0.000	1	118.2580	0.000	1	121.0332	2.343	9	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(I)	N[5a](C[5a]C[5a]I)(N[5a]C[5a]C)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(I){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]I)(N[5a]C[5a]C){2|N<3>}	I(C[5a]C[5a]N[5a])	120.0735	2.030	2	120.0735	4.121	2	120.0735	4.121	2	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:I-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(I)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(I){1|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I){1|H<1>,2|C<3>}	I(C[5a]C[5a]N[5a])	121.2204	1.420	8	121.2204	2.017	8	121.2204	2.017	8	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:I-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]Ir)(N[5a]C[5a,6])(I)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]I)	I(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]Ir)(N[5a]C[5a,6])(I){1|C<3>,1|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]I){1|Ir<6>,1|C<4>,2|C<3>}	I(C[5a]N[5a]2)	121.9550	0.759	2	121.9550	0.577	2	121.9550	0.577	2	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:I-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(I)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)	I(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(I){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I){1|C<4>,1|H<1>,2|C<3>}	I(C[5a]N[5a]2)	122.9340	0.000	1	122.9340	0.000	1	122.0453	0.855	3	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:I-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(I)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]I)	I(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(I){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]I){2|C<3>,2|C<4>}	I(C[5a]N[5a]2)	121.6010	0.725	2	121.6010	0.526	2	122.0453	0.855	3	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(I)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]I)	I(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(I){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]I){1|C<4>,1|H<1>}	I(C[5a]N[5a]2)	124.0260	0.013	2	124.0260	0.000	2	123.0517	0.794	6	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(I)	N[5a](C[5a]C[5a]I)(C[5a]N[5a]I)	I(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(I){2|I<1>}	N[5a](C[5a]C[5a]I)(C[5a]N[5a]I){1|C<4>,1|I<1>}	I(C[5a]N[5a]2)	122.8523	0.253	3	122.8523	0.064	3	123.0517	0.794	6	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	944	0:SP2_SP-NON_SP2	C[5a]	N[5a]	I	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:I-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(I)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]I)	I(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(I){1|H<1>,1|I<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]I){1|H<1>,1|I<1>}	I(C[5a]N[5a]2)	121.7010	0.000	1	121.7010	0.000	1	123.0517	0.794	6	121.4511	2.604	41	121.5686	2.804	46	121.5686	2.804	46
727	519	945	0:SP2_SP2_SP3	C[5a]	N[5a]	P	2:2:3:	3:2:	3:3:3:	N[5a]-2:S[5a]-2:P-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(PC[6a]2)	N[5a](C[5a]S[5a]P)(N[5a]C[5a])	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>}	N[5a](C[5a]S[5a]P)(N[5a]C[5a]){1|N<2>}	P(C[5a]N[5a]S[5a])(C[6a]C[6a]2)2	118.9250	0.000	1	118.9250	0.000	1	118.9250	0.000	1	118.9250	0.000	1	123.9067	17.668	25	123.9067	17.668	25
727	519	945	0:SP2_SP2_SP3	C[5a]	N[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)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P){1|H<1>,2|C<3>}	P(C[5a]N[5a]S[5a])(Cl)2	116.5470	0.000	1	116.5470	0.000	1	116.5470	0.000	1	116.5470	0.000	1	123.9067	17.668	25	123.9067	17.668	25
727	519	945	0:SP2_SP2_SP3	C[5a]	N[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)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P){1|H<1>,2|C<3>}	P(C[5a]N[5a]S[5a])(N[5a]C[5a]N[5a])2	115.9400	0.000	1	115.9400	0.000	1	115.9400	0.000	1	119.4880	7.202	4	123.9067	17.668	25	123.9067	17.668	25
727	519	945	0:SP2_SP2_SP3	C[5a]	N[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)	N[5a](C[5a]C[5a]C)(C[5a]S[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>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]P){1|C<4>}	P(C[5a]N[5a]S[5a])3	120.6707	1.552	3	120.6707	2.410	3	120.6707	2.410	3	119.4880	7.202	4	123.9067	17.668	25	123.9067	17.668	25
727	519	945	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:3:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:P-3:	C[5a]-3:N[5a]-2:	C[6a]-3:C[5a]-3:C-2:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]C)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	P(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]C){1|C<4>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<4>,1|H<1>}	P(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(CC)	118.8530	0.000	1	118.8530	0.000	1	118.8530	0.000	1	118.8530	0.000	1	123.9067	17.668	25	123.9067	17.668	25
727	519	945	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:P-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2){1|C<3>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<3>,1|H<1>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	127.0010	0.000	1	127.2345	0.109	2	127.2345	0.109	2	127.2345	0.109	2	123.9067	17.668	25	123.9067	17.668	25
727	519	945	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:3:	3:2:	3:3:3:	C[5a]-3:N[5a]-2:P-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2){1|C<4>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<4>,1|H<1>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	127.4680	0.000	1	127.2345	0.109	2	127.2345	0.109	2	127.2345	0.109	2	123.9067	17.668	25	123.9067	17.668	25
727	519	945	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:3:	3:2:	3:4:4:	C[5a]-3:N[5a]-2:P-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:C-4:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PCC)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	P(C[5a]C[5a]N[5a])(CCHH)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PCC){1|C<3>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<3>,1|H<1>}	P(C[5a]C[5a]N[5a])(CCHH)2	123.9560	0.000	1	123.9560	0.000	1	123.9560	0.000	1	123.9560	0.000	1	123.9067	17.668	25	123.9067	17.668	25
727	519	945	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:3:	3:3:	3:3:3:	N[5a]-3:N[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]C)(N[5a]C[5a])(PC[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	P(C[5a]N[5a]2)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[5a]2){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<3>,1|H<1>}	P(C[5a]N[5a]2)3	124.0407	4.957	3	124.0407	24.570	3	124.0407	24.570	3	125.9015	7.811	12	123.9067	17.668	25	123.9067	17.668	25
727	519	945	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:3:	3:3:	3:3:3:	N[5a]-3:N[5a]-2:P-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	P(C[5a]N[5a]2)(C[6a]C[6a]2)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<4>,1|H<1>}	P(C[5a]N[5a]2)(C[6a]C[6a]2)2	127.4867	1.023	3	127.4867	1.047	3	126.5218	2.867	9	125.9015	7.811	12	123.9067	17.668	25	123.9067	17.668	25
727	519	945	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:3:	3:3:	3:3:3:	N[5a]-3:N[5a]-2:P-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[6a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	P(C[5a]N[5a]2)(C[6a]C[6a]2)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[6a]2){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<3>,1|H<1>}	P(C[5a]N[5a]2)(C[6a]C[6a]2)2	126.0290	2.040	5	126.0290	4.161	5	126.5218	2.867	9	125.9015	7.811	12	123.9067	17.668	25	123.9067	17.668	25
727	519	945	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:3:	3:3:	3:3:3:	N[5a]-3:N[5a]-2:P-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PC[6a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	P(C[5a]N[5a]2)(C[6a]C[6a]2)2	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PC[6a]2){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|H<1>,1|P<3>}	P(C[5a]N[5a]2)(C[6a]C[6a]2)2	126.0910	0.000	1	126.0910	0.000	1	126.5218	2.867	9	125.9015	7.811	12	123.9067	17.668	25	123.9067	17.668	25
727	519	945	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:3:	3:3:	3:3:4:	N[5a]-3:N[5a]-2:P-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[5a]C)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	P(C[5a]N[5a]2)2(CC3)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[5a]C){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<3>,1|H<1>}	P(C[5a]N[5a]2)2(CC3)	119.2010	0.000	1	119.2010	0.000	1	119.2010	0.000	1	119.2010	0.000	1	123.9067	17.668	25	123.9067	17.668	25
727	519	945	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:3:	3:3:	3:4:4:	N[5a]-3:N[5a]-2:P-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PCC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	P(C[5a]N[5a]2)(CC3)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PCC){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<3>,1|H<1>}	P(C[5a]N[5a]2)(CC3)2	128.5560	0.000	1	128.5560	0.000	1	128.4735	0.014	2	128.4735	0.014	2	123.9067	17.668	25	123.9067	17.668	25
727	519	945	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:3:	3:3:	3:4:4:	N[5a]-3:N[5a]-2:P-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PCC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	P(C[5a]N[5a]2)(CC3)2	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PCC){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|H<1>,1|P<3>}	P(C[5a]N[5a]2)(CC3)2	128.3910	0.000	1	128.3910	0.000	1	128.4735	0.014	2	128.4735	0.014	2	123.9067	17.668	25	123.9067	17.668	25
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:2:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a])2(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a])2(H){1|C<3>}	N[5a](C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>}	H(C[5a]N[5a]2)	122.7470	0.481	2	123.2880	1.480	13	123.2880	1.480	13	123.2440	1.696	35	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:2:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a])2(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a])2(H){1|C<4>}	N[5a](C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>}	H(C[5a]N[5a]2)	123.6675	0.511	6	123.2880	1.480	13	123.2880	1.480	13	123.2440	1.696	35	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:2:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a])2(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a])2(H){1|N<3>}	N[5a](C[5a]N[5a]H)(N[5a]N[5a]){1|N<3>}	H(C[5a]N[5a]2)	123.0490	1.903	5	123.2880	1.480	13	123.2880	1.480	13	123.2440	1.696	35	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:2:	3:	N[5a]-2:O[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a])(O[5a]C[5a])(H)	N[5a](C[5a]O[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]O[5a])	C[5a](N[5a]N[5a])(O[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]O[5a]H)(N[5a]C[5a]){1|C<3>}	H(C[5a]N[5a]O[5a])	123.2113	0.159	4	123.7265	1.299	6	123.7265	1.299	6	123.2440	1.696	35	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:2:	3:	N[5a]-2:O[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a])(O[5a]C[5a])(H)	N[5a](C[5a]O[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]O[5a])	C[5a](N[5a]N[5a])(O[5a]C[5a])(H){1|N<2>}	N[5a](C[5a]O[5a]H)(N[5a]C[5a]){1|N<2>}	H(C[5a]N[5a]O[5a])	123.4860	0.000	1	123.7265	1.299	6	123.7265	1.299	6	123.2440	1.696	35	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:2:	3:	N[5a]-2:O[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a])(O[5a]C[5a])(H)	N[5a](C[5a]O[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]O[5a])	C[5a](N[5a]N[5a])(O[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]O[5a]H)(N[5a]C[5a]){1|N<3>}	H(C[5a]N[5a]O[5a])	126.0280	0.000	1	123.7265	1.299	6	123.7265	1.299	6	123.2440	1.696	35	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:2:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(H)	N[5a](C[5a]S[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(H){1|N<2>}	N[5a](C[5a]S[5a]H)(N[5a]C[5a]){1|N<2>}	H(C[5a]N[5a]S[5a])	125.1640	0.000	1	123.0272	2.083	16	123.0272	2.083	16	123.2440	1.696	35	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:2:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(H)	N[5a](C[5a]S[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]S[5a]H)(N[5a]C[5a]){1|N<3>}	H(C[5a]N[5a]S[5a])	122.9702	1.462	13	123.0272	2.083	16	123.0272	2.083	16	123.2440	1.696	35	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:2:	3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(H)	N[5a](C[5a]S[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(H){1|S<2>}	N[5a](C[5a]S[5a]H)(N[5a]C[5a]){1|S<2>}	H(C[5a]N[5a]S[5a])	122.3300	0.147	2	123.0272	2.083	16	123.0272	2.083	16	123.2440	1.696	35	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5,5a])(N[5a]N[5,5a])(H)	N[5a](C[5,5a]N[5,5a]S[5])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5,5a])(N[5a]N[5,5a])(H){1|C<3>,1|S<2>}	N[5a](C[5,5a]N[5,5a]S[5])(C[5a]N[5a]H){1|C<3>,1|C<4>}	H(C[5a]N[5a]2)	121.1690	0.000	1	121.1690	0.000	1	121.1690	0.000	1	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(H)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(H){1|C<3>,1|S<2>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]N[5a]H){2|C<3>}	H(C[5a]N[5a]2)	121.4532	0.304	4	121.4532	0.093	4	121.4532	0.093	4	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H)	N[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H){1|C<2>,1|N<2>}	N[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H){1|C<2>,1|C<3>}	H(C[5a]N[5a]2)	118.9830	0.000	1	121.3868	0.975	8	121.8447	0.686	24	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H)	N[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H){1|C<3>,1|N<2>}	H(C[5a]N[5a]2)	121.9130	0.000	1	121.3868	0.975	8	121.8447	0.686	24	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H)	N[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H){1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	121.4680	0.000	1	121.3868	0.975	8	121.8447	0.686	24	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H)	N[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H){1|C<4>,1|N<2>}	N[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H){1|C<3>,1|C<4>}	H(C[5a]N[5a]2)	121.7805	0.295	2	121.3868	0.975	8	121.8447	0.686	24	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H)	N[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H){1|C<4>,1|N<3>}	N[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	121.7900	0.040	2	121.3868	0.975	8	121.8447	0.686	24	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H)	N[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H){1|C<4>,1|N<3>}	N[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H){1|H<1>,2|C<4>}	H(C[5a]N[5a]2)	121.5890	0.000	1	121.3868	0.975	8	121.8447	0.686	24	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6])2(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6])2(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|O<1>,2|N<2>}	H(C[5a]N[5a]2)	121.9259	0.779	8	121.9259	0.607	8	121.8447	0.686	24	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6])2(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6])2(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){2|C<3>}	H(C[5a]N[5a]2)	122.2216	0.513	8	122.2216	0.263	8	121.8447	0.686	24	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H){1|N<2>,2|C<3>}	H(C[5a]N[5a]2)	121.4880	0.000	1	121.4880	0.000	1	121.5415	0.842	49	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H){3|C<3>}	H(C[5a]N[5a]2)	121.3620	0.187	2	121.3620	0.035	2	121.5415	0.842	49	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H){1|C<3>,1|N<2>}	H(C[5a]N[5a]2)	121.3890	0.132	2	121.5448	0.556	31	121.5415	0.842	49	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H){2|C<3>}	H(C[5a]N[5a]2)	121.5670	0.782	28	121.5448	0.556	31	121.5415	0.842	49	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	121.2340	0.000	1	121.5448	0.556	31	121.5415	0.842	49	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]S[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H){1|C<3>,1|S<2>}	N[5a](C[5a,6a]N[5a,6a]S[6a])(C[5a]N[5a]H){2|C<3>}	H(C[5a]N[5a]2)	121.6690	0.000	1	121.6690	0.000	1	121.5415	0.842	49	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])2(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|N<2>,1|N<3>,1|S<1>}	H(C[5a]N[5a]2)	121.6330	0.000	1	121.5930	3.104	7	121.5415	0.842	49	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])2(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|N<2>,2|N<3>}	H(C[5a]N[5a]2)	122.1308	2.186	4	121.5930	3.104	7	121.5415	0.842	49	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])2(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){3|N<3>}	H(C[5a]N[5a]2)	120.4975	0.853	2	121.5930	3.104	7	121.5415	0.842	49	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])2(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])2(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){2|C<3>}	H(C[5a]N[5a]2)	121.6390	0.000	1	121.5161	0.828	7	121.5415	0.842	49	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])2(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])2(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	H(C[5a]N[5a]2)	121.5436	1.104	5	121.5161	0.828	7	121.5415	0.842	49	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])2(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])2(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	121.2560	0.000	1	121.5161	0.828	7	121.5415	0.842	49	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>}	H(C[5a]N[5a]2)	122.3640	0.000	1	122.3640	0.000	1	122.3286	0.701	267	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]N[5a]2)	122.1575	0.073	2	122.1575	0.005	2	122.3286	0.701	267	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]Br)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|Br<1>,1|C<4>}	N[5a](C[5a]N[5a]Br)(C[5a]N[5a]H){1|C<4>}	H(C[5a]N[5a]2)	121.6740	0.000	1	121.6740	0.000	1	122.3286	0.701	267	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H){1|C<3>}	H(C[5a]N[5a]2)	122.5790	0.018	2	122.4887	0.025	3	122.3286	0.701	267	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H){1|H<1>}	H(C[5a]N[5a]2)	122.3080	0.000	1	122.4887	0.025	3	122.3286	0.701	267	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|H<1>,1|N<2>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|H<1>}	H(C[5a]N[5a]2)	122.6380	0.199	2	122.4372	0.852	5	122.3286	0.701	267	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|H<1>}	H(C[5a]N[5a]2)	122.7445	1.438	2	122.4372	0.852	5	122.3286	0.701	267	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|N<3>,1|S<4>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|S<4>}	H(C[5a]N[5a]2)	121.4210	0.000	1	122.4372	0.852	5	122.3286	0.701	267	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]P)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<4>,1|P<4>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]P){1|C<4>}	H(C[5a]N[5a]2)	122.1161	0.194	7	122.1161	0.037	7	122.3286	0.701	267	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<4>,1|S<2>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]S){1|C<4>}	H(C[5a]N[5a]2)	121.9480	0.000	1	121.9480	0.000	1	122.3286	0.701	267	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|B<4>,1|H<1>}	N[5a](C[5a]N[5a]H)2{1|B<4>}	H(C[5a]N[5a]2)	122.2700	0.148	6	122.3359	0.739	247	122.3286	0.701	267	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]H)2{1|C<3>}	H(C[5a]N[5a]2)	122.0342	0.449	90	122.3359	0.739	247	122.3286	0.701	267	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]N[5a]H)2{1|C<4>}	H(C[5a]N[5a]2)	122.4608	0.927	146	122.3359	0.739	247	122.3286	0.701	267	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|H<1>,1|N<2>}	N[5a](C[5a]N[5a]H)2{1|N<2>}	H(C[5a]N[5a]2)	124.3870	0.000	1	122.3359	0.739	247	122.3286	0.701	267	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|H<1>,1|S<4>}	N[5a](C[5a]N[5a]H)2{1|S<4>}	H(C[5a]N[5a]2)	121.8420	0.000	1	122.3359	0.739	247	122.3286	0.701	267	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){2|H<1>}	N[5a](C[5a]N[5a]H)2{1|H<1>}	H(C[5a]N[5a]2)	124.9177	1.443	3	122.3359	0.739	247	122.3286	0.701	267	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a]2)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]2){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]N[5a]2)	122.1680	0.000	1	121.9533	0.056	10	122.1902	0.863	215	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a]2)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]2){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]N[5a]2)	121.9294	0.238	9	121.9533	0.056	10	122.1902	0.863	215	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a]B)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|B<4>,1|H<1>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]B){1|H<1>}	H(C[5a]N[5a]2)	122.2494	0.201	5	122.2494	0.040	5	122.1902	0.863	215	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a]C)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|Br<1>,1|C<4>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]C){1|Br<1>}	H(C[5a]N[5a]2)	121.5750	0.000	1	122.1378	0.690	178	122.1902	0.863	215	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a]C)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]C){1|C<3>}	H(C[5a]N[5a]2)	122.2910	0.101	3	122.1378	0.690	178	122.1902	0.863	215	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a]C)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]C){1|H<1>}	H(C[5a]N[5a]2)	121.9397	0.425	23	122.1378	0.690	178	122.1902	0.863	215	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a]C)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]C){1|H<1>}	H(C[5a]N[5a]2)	122.1748	0.904	143	122.1378	0.690	178	122.1902	0.863	215	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a]C)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<4>,1|P<4>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]C){1|P<4>}	H(C[5a]N[5a]2)	122.0603	0.275	7	122.1378	0.690	178	122.1902	0.863	215	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a]C)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<4>,1|S<2>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]C){1|S<2>}	H(C[5a]N[5a]2)	122.0540	0.000	1	122.1378	0.690	178	122.1902	0.863	215	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]H){1|C<3>}	H(C[5a]N[5a]2)	122.3460	0.000	1	122.5650	2.077	8	122.1902	0.863	215	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|H<1>,1|N<2>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]H){1|N<2>}	H(C[5a]N[5a]2)	122.4045	0.460	2	122.5650	2.077	8	122.1902	0.863	215	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]H){1|N<3>}	H(C[5a]N[5a]2)	122.5995	1.245	2	122.5650	2.077	8	122.1902	0.863	215	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){2|H<1>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]H){1|H<1>}	H(C[5a]N[5a]2)	122.7220	2.510	3	122.5650	2.077	8	122.1902	0.863	215	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a]N)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|H<1>,1|N<2>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]N){1|H<1>}	H(C[5a]N[5a]2)	119.1290	0.000	1	119.1290	0.000	1	122.1902	0.863	215	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a]S)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|H<1>,1|S<4>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]S){1|H<1>}	H(C[5a]N[5a]2)	121.8650	0.000	1	121.6510	0.092	2	122.1902	0.863	215	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a]S)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|N<3>,1|S<4>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]S){1|N<3>}	H(C[5a]N[5a]2)	121.4370	0.000	1	121.6510	0.092	2	122.1902	0.863	215	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a])2(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a]C)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a])2(H){1|C<4>}	N[5a](C[5a]N[5a]H)(N[5a]N[5a]C)	H(C[5a]N[5a]2)	123.0537	0.644	6	123.0537	0.414	6	122.1902	0.863	215	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a])2(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a]N)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a])2(H){1|N<3>}	N[5a](C[5a]N[5a]H)(N[5a]N[5a]N)	H(C[5a]N[5a]2)	123.6596	2.107	5	123.6596	4.438	5	122.1902	0.863	215	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5,5a])(N[5a]N[5,5a])(H)	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5,5a])(N[5a]N[5,5a])(H){1|C<3>,1|S<2>}	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]H){1|C<4>,1|O<1>,1|S<2>}	H(C[5a]N[5a]2)	121.1730	0.000	1	121.1730	0.000	1	121.1730	0.000	1	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(H)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(H){1|C<3>,1|S<2>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|S<2>}	H(C[5a]N[5a]2)	121.1710	0.000	1	121.4218	0.062	4	121.4218	0.062	4	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(H)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(H){1|C<3>,1|S<2>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H){1|C<3>,1|O<1>,1|S<2>}	H(C[5a]N[5a]2)	121.7260	0.000	1	121.4218	0.062	4	121.4218	0.062	4	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(H)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(H){1|C<3>,1|S<2>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H){1|S<2>,2|C<3>}	H(C[5a]N[5a]2)	121.3950	0.174	2	121.4218	0.062	4	121.4218	0.062	4	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H)	N[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H){1|C<3>,1|N<2>}	N[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H){1|N<2>,2|C<3>}	H(C[5a]N[5a]2)	121.8320	0.000	1	121.8320	0.000	1	121.3618	0.892	8	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H){1|C<2>,1|N<2>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<3>,1|N<2>}	H(C[5a]N[5a]2)	119.0630	0.000	1	121.2946	0.998	7	121.3618	0.892	8	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H){1|C<3>,1|N<3>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<3>,2|N<3>}	H(C[5a]N[5a]2)	121.4900	0.000	1	121.2946	0.998	7	121.3618	0.892	8	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H){1|C<4>,1|N<2>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]N[5a]2)	121.4840	0.000	1	121.2946	0.998	7	121.3618	0.892	8	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H){1|C<4>,1|N<2>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]N[5a]2)	121.9720	0.000	1	121.2946	0.998	7	121.3618	0.892	8	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H){1|C<4>,1|N<3>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]N[5a]2)	121.7330	0.086	2	121.2946	0.998	7	121.3618	0.892	8	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H){1|C<4>,1|N<3>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|N<3>,1|O<2>,2|C<4>}	H(C[5a]N[5a]2)	121.5870	0.000	1	121.2946	0.998	7	121.3618	0.892	8	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H){1|N<2>,2|C<3>}	H(C[5a]N[5a]2)	121.4245	0.196	2	121.4245	0.038	2	121.0824	0.798	36	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]N[5a]2)	121.2240	0.319	19	121.0622	0.837	34	121.0824	0.798	36	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]N[5a]2)	121.4257	0.567	3	121.0622	0.837	34	121.0824	0.798	36	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|N<2>,1|N<3>}	H(C[5a]N[5a]2)	121.3185	0.062	2	121.0622	0.837	34	121.0824	0.798	36	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|N<2>,1|O<1>}	H(C[5a]N[5a]2)	121.9470	0.000	1	121.0622	0.837	34	121.0824	0.798	36	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|N<2>,2|C<3>}	H(C[5a]N[5a]2)	119.2115	1.714	4	121.0622	0.837	34	121.0824	0.798	36	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|N<3>,1|O<1>}	H(C[5a]N[5a]2)	121.2660	0.000	1	121.0622	0.837	34	121.0824	0.798	36	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H){1|C<3>,1|S<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|O<1>,1|S<2>}	H(C[5a]N[5a]2)	121.6500	0.000	1	121.0622	0.837	34	121.0824	0.798	36	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	121.3310	0.178	2	121.0622	0.837	34	121.0824	0.798	36	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|N<2>,2|C<3>}	H(C[5a]N[5a]2)	121.5750	0.000	1	121.0622	0.837	34	121.0824	0.798	36	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[3])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](N[5a]C[5a]C[3])(C[5a]N[5a]H){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]N[5a]2)	122.0510	0.024	2	122.0510	0.001	2	122.1236	0.347	63	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]N[5a]2)	122.3100	0.000	1	122.3100	0.000	1	122.1236	0.347	63	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	H(C[5a]N[5a]2)	122.5480	0.047	2	122.0483	0.202	58	122.1236	0.347	63	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]N[5a]2)	122.4835	0.808	6	122.0483	0.202	58	122.1236	0.347	63	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H){1|C<3>,1|H<1>,1|O<2>}	H(C[5a]N[5a]2)	121.9760	0.000	1	122.0483	0.202	58	122.1236	0.347	63	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	121.9761	0.364	49	122.0483	0.202	58	122.1236	0.347	63	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a])2(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a])2(H){1|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H){1|C<3>,1|N<2>}	H(C[5a]N[5a]2)	124.2875	0.499	2	124.2875	0.249	2	122.1236	0.347	63	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6])(O[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)	H(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6])(O[5a]C[5a,6])(H){1|C<3>,1|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H){1|C<3>,1|O<2>,2|H<1>}	H(C[5a]N[5a]O[5a])	121.6140	0.000	1	121.6140	0.000	1	121.6140	0.000	1	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)	H(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H){1|H<1>,2|C<3>}	H(C[5a]N[5a]O[5a])	121.7417	0.241	3	121.7500	0.030	5	121.7500	0.030	5	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)	H(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H){1|N<3>,2|C<3>}	H(C[5a]N[5a]O[5a])	121.7625	0.059	2	121.7500	0.030	5	121.7500	0.030	5	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(O[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]O[5a]H)	H(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a])(O[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]O[5a]H){1|C<3>}	H(C[5a]N[5a]O[5a])	122.3620	0.000	1	122.3620	0.000	1	123.3634	5.590	10	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(O[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)	H(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a])(O[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H){3|C<3>}	H(C[5a]N[5a]O[5a])	122.4990	0.253	3	122.4990	0.064	3	123.3634	5.590	10	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(O[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a])(O[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>}	H(C[5a]N[5a]O[5a])	122.5530	0.000	1	122.5530	0.000	1	123.3634	5.590	10	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(O[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]H)	H(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a])(O[5a]N[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]H){1|C<3>,1|N<2>}	H(C[5a]N[5a]O[5a])	122.7340	0.000	1	125.1417	18.160	3	123.3634	5.590	10	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(O[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]H)	H(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a])(O[5a]N[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]H){1|N<2>,1|N<3>}	H(C[5a]N[5a]O[5a])	126.3455	5.256	2	125.1417	18.160	3	123.3634	5.590	10	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a])(O[5a]N[5a])(H)	N[5a](C[5a]N[5a]C)(C[5a]O[5a]H)	H(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a])(O[5a]N[5a])(H){1|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]O[5a]H)	H(C[5a]N[5a]O[5a])	122.8985	0.204	2	122.8985	0.042	2	123.3634	5.590	10	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[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)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[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>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H){1|C<4>,2|C<3>}	H(C[5a]N[5a]S[5a])	121.4093	0.532	4	121.4093	0.283	4	121.4510	0.221	5	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[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)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[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>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H){1|C<3>,1|S<2>}	H(C[5a]N[5a]S[5a])	121.6180	0.000	1	121.6180	0.000	1	121.4510	0.221	5	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[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)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H){1|H<1>,2|C<3>}	H(C[5a]N[5a]S[5a])	122.2530	1.999	6	122.0926	3.509	7	122.0926	3.509	7	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[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)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[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>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H){3|C<3>}	H(C[5a]N[5a]S[5a])	121.1300	0.000	1	122.0926	3.509	7	122.0926	3.509	7	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]2)(C[5a]S[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>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]H){1|H<1>,1|N<2>,1|N<3>}	H(C[5a]N[5a]S[5a])	122.2220	0.000	1	122.1270	0.011	3	122.0140	0.371	27	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]2)(C[5a]S[5a]H)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]H){3|C<3>}	H(C[5a]N[5a]S[5a])	122.0795	0.091	2	122.1270	0.011	3	122.0140	0.371	27	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C)(C[5a]S[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>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|C<3>}	H(C[5a]N[5a]S[5a])	121.9822	0.096	5	122.0820	0.079	14	122.0140	0.371	27	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C)(C[5a]S[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>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|H<1>}	H(C[5a]N[5a]S[5a])	121.8225	0.732	2	122.0820	0.079	14	122.0140	0.371	27	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H)	H(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|C<4>}	H(C[5a]N[5a]S[5a])	122.2274	0.143	7	122.0820	0.079	14	122.0140	0.371	27	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]C[5])(C[5a]S[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>}	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H){1|H<1>,2|N<3>}	H(C[5a]N[5a]S[5a])	121.4133	1.897	3	121.4133	3.600	3	122.0140	0.371	27	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]H)(C[5a]S[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>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H){1|B<4>}	H(C[5a]N[5a]S[5a])	122.3870	0.000	1	122.0869	0.029	7	122.0140	0.371	27	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[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)	N[5a](C[5a]C[5a]H)(C[5a]S[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>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>}	H(C[5a]N[5a]S[5a])	122.0368	0.116	6	122.0869	0.029	7	122.0140	0.371	27	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:H-1:	N[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(H)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[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>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]N[5a]S[5a])	121.1190	0.100	4	121.1190	0.010	4	121.1190	0.010	4	122.0994	0.915	731	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5,5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5,5a]H)(N[5a]N[5,5a])	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]N[5,5a]C[5])(N[5a]N[5a])(H){2|C<4>,2|H<1>}	N[5a](C[5a]C[5,5a]H)(N[5a]N[5,5a]){2|C<4>}	H(C[5a]C[5,5a]N[5a])	126.0140	0.000	1	126.0140	0.000	1	126.0140	0.000	1	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a,5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]S[5a])(H)	N[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	H(C[5a]C[5a,5a]N[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]S[5a])(H){1|N<3>,2|C<3>}	N[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]N[5a])	123.4200	0.000	1	123.4200	0.000	1	123.4200	0.000	1	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[6,6a]N[5a,6])(N[5a]N[5a])(H){3|C<3>}	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6]){2|C<3>}	H(C[5a]C[5a,6]N[5a])	125.2240	0.000	1	125.2240	0.000	1	124.3735	3.721	8	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6]){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]N[5a])	125.3455	0.387	2	123.9862	4.451	6	124.3735	3.721	8	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H){1|C<4>,1|O<2>,2|H<1>}	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6]){2|C<4>}	H(C[5a]C[5a,6]N[5a])	123.3065	2.349	4	123.9862	4.451	6	124.3735	3.721	8	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|S<4>}	N[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6]){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]N[5a])	125.8470	0.000	1	125.8470	0.000	1	124.3735	3.721	8	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(H)	N[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(H){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6]){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]N[5a])	118.1950	0.000	1	122.1163	6.888	4	122.1163	6.888	4	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(H)	N[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(H){2|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6]){2|C<4>}	H(C[5a]C[5a,6]N[5a])	123.4233	0.284	3	122.1163	6.888	4	122.1163	6.888	4	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]N[5a])(H){3|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a]){2|C<3>}	H(C[5a]C[5a,6a]N[5a])	125.2453	0.197	3	125.2453	0.039	3	125.4499	0.057	15	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a]){2|C<3>}	H(C[5a]C[5a,6a]N[5a])	125.5011	0.227	12	125.5011	0.052	12	125.4499	0.057	15	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.3625	0.396	6	125.1957	0.124	15	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.1048	0.392	5	125.1957	0.124	15	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){3|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<3>}	H(C[5a]C[5a]N[5a])	125.0590	0.133	4	125.1957	0.124	15	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.4012	0.186	6	125.3072	0.236	27	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<3>}	H(C[5a]C[5a]N[5a])	124.5747	0.903	3	125.3072	0.236	27	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.5893	0.215	3	125.3072	0.236	27	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<4>}	H(C[5a]C[5a]N[5a])	125.3597	0.404	15	125.3072	0.236	27	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|S<2>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	123.7250	1.558	2	124.4093	1.437	4	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|H<1>,1|O<2>,2|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<4>}	H(C[5a]C[5a]N[5a])	125.0935	0.098	2	124.4093	1.437	4	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|B<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|B<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.6090	0.000	1	125.3317	2.270	23	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.6212	0.782	15	125.3317	2.270	23	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.7340	0.000	1	125.3317	2.270	23	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|N<2>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	123.2023	3.464	3	125.3317	2.270	23	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	125.7870	0.906	3	125.3317	2.270	23	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|P<3>}	H(C[5a]C[5a]N[5a])	125.0820	0.000	1	125.0820	0.000	1	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]Pt)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]Pt)(N[5a]N[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|Pt<4>,1|C<4>}	H(C[5a]C[5a]N[5a])	124.2785	0.032	2	124.2785	0.001	2	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|S<2>}	H(C[5a]C[5a]N[5a])	121.7700	0.000	1	124.3450	5.002	3	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|S<2>}	H(C[5a]C[5a]N[5a])	125.6325	0.240	2	124.3450	5.002	3	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]S[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]S[5a]){1|N<2>}	H(C[5a]C[5a]N[5a])	122.3970	0.000	1	122.3970	0.000	1	125.1390	1.157	76	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	N[5a](C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	123.5050	0.000	1	123.5294	0.084	15	123.3005	0.872	18	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	N[5a](C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>}	H(C[5a]C[5a]N[5a])	123.5450	0.113	2	123.5294	0.084	15	123.3005	0.872	18	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	N[5a](C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	123.5999	0.293	10	123.5294	0.084	15	123.3005	0.872	18	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	N[5a](C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(O[5a]C[5a]){2|C<4>}	H(C[5a]C[5a]N[5a])	123.3770	0.000	1	123.5294	0.084	15	123.3005	0.872	18	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	N[5a](C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	122.9700	0.000	1	123.5294	0.084	15	123.3005	0.872	18	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(H)	N[5a](C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.3940	0.000	1	121.5550	6.764	2	123.3005	0.872	18	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(H)	N[5a](C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(H){3|C<3>}	N[5a](C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>}	H(C[5a]C[5a]N[5a])	119.7160	0.000	1	121.5550	6.764	2	123.3005	0.872	18	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(H)	N[5a](C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.3580	0.000	1	123.3580	0.000	1	123.3005	0.872	18	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]S[5a])(H)	N[5a](C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]S[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	121.4720	0.431	3	121.4023	0.143	4	121.4023	0.143	4	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]S[5a])(H)	N[5a](C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]S[5a])(H){3|C<3>}	N[5a](C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>}	H(C[5a]C[5a]N[5a])	121.1930	0.000	1	121.4023	0.143	4	121.4023	0.143	4	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])	H(C[5a]N[5a,6a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|Cl<1>,2|C<3>}	N[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]){2|C<3>}	H(C[5a]N[5a,6a]N[5a])	125.1430	0.000	1	124.8843	0.063	3	125.1811	0.739	29	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])	H(C[5a]N[5a,6a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]){2|C<3>}	H(C[5a]N[5a,6a]N[5a])	124.8700	0.000	1	124.8843	0.063	3	125.1811	0.739	29	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])	H(C[5a]N[5a,6a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|N<2>,2|C<3>}	N[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]){2|C<3>}	H(C[5a]N[5a,6a]N[5a])	124.6400	0.000	1	124.8843	0.063	3	125.1811	0.739	29	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])	H(C[5a]N[5a,6a]N[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H){1|C<3>,1|N<2>}	N[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]){2|N<2>}	H(C[5a]N[5a,6a]N[5a])	125.7641	0.630	11	125.2154	0.811	26	125.1811	0.739	29	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])	H(C[5a]N[5a,6a]N[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H){2|C<3>}	N[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]){1|C<3>,1|N<2>}	H(C[5a]N[5a,6a]N[5a])	124.8130	0.869	15	125.2154	0.811	26	125.1811	0.739	29	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	124.5115	0.006	2	125.3160	1.480	5	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	126.4530	1.264	2	125.3160	1.480	5	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]2)(N[5a]N[5a])(H){1|H<1>,2|N<2>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	124.6510	0.000	1	125.3160	1.480	5	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H){1|H<1>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	124.6856	0.596	12	124.6746	0.327	13	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H){1|S<2>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|C<4>,1|S<2>}	H(C[5a]N[5a]2)	124.5430	0.000	1	124.6746	0.327	13	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[5])(N[5a]N[5a])(H){1|H<1>,2|N<2>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	125.2763	0.452	4	125.2763	0.205	4	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]C[6])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	124.2943	0.176	4	124.2943	0.031	4	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	124.5712	0.223	32	124.5002	0.359	81	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>}	H(C[5a]N[5a]2)	125.0547	1.427	4	124.5002	0.359	81	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	124.4069	0.682	42	124.5002	0.359	81	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|N<2>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	124.4565	0.008	2	124.5002	0.359	81	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(H){3|C<3>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){2|C<3>}	H(C[5a]N[5a]2)	124.0170	0.000	1	124.5002	0.359	81	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){2|H<1>}	H(C[5a]N[5a]2)	125.9000	0.127	2	125.3891	1.151	7	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H){1|N<2>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|H<1>,1|N<2>}	H(C[5a]N[5a]2)	125.1848	1.241	5	125.3891	1.151	7	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|C<3>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|N<3>}	H(C[5a]N[5a]2)	127.5540	0.000	1	125.2100	1.536	100	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|H<1>,1|N<2>}	H(C[5a]N[5a]2)	125.0060	1.317	54	125.2100	1.536	100	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|H<1>,1|N<3>}	H(C[5a]N[5a]2)	125.3764	1.058	36	125.2100	1.536	100	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|N<3>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|N<2>,1|N<3>}	H(C[5a]N[5a]2)	125.3122	1.605	4	125.2100	1.536	100	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|N<3>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){2|N<3>}	H(C[5a]N[5a]2)	125.6644	0.927	5	125.2100	1.536	100	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]N[5])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N[5])(N[5a]N[5a])(H){1|H<1>,2|C<4>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|H<1>,1|N<3>}	H(C[5a]N[5a]2)	124.8277	0.092	3	124.8277	0.008	3	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|H<1>,1|N<3>}	H(C[5a]N[5a]2)	126.0669	1.338	7	126.0669	1.791	7	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|S<2>}	N[5a](C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>}	H(C[5a]N[5a]2)	125.1840	0.000	1	125.1840	0.000	1	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(H){2|C<3>}	N[5a](C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>}	H(C[5a]N[5a]2)	125.6252	1.660	26	125.6252	2.755	26	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>}	H(C[5a]N[5a]2)	125.8062	0.929	36	125.8062	0.863	36	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a]C[3])(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[3])(N[5a]N[5a])(H){1|H<1>,2|C<4>}	N[5a](C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>}	H(C[5a]N[5a]2)	128.4000	0.000	1	128.4000	0.000	1	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a]){1|H<1>}	H(C[5a]N[5a]2)	123.8990	0.000	1	123.8990	0.000	1	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a]Mg)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]Mg)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a]){1|Mg<6>}	H(C[5a]N[5a]2)	123.9970	0.000	1	123.9970	0.000	1	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a]){1|N<2>}	H(C[5a]N[5a]2)	130.3260	0.000	1	127.0958	4.227	5	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a]){1|N<3>}	H(C[5a]N[5a]2)	126.2883	1.135	4	127.0958	4.227	5	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a]Si)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]Si)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a]){1|Si<4>}	H(C[5a]N[5a]2)	124.9650	0.000	1	124.9650	0.000	1	125.1454	1.444	296	125.0077	1.667	452	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5,5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,6a]N[5,5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,6a]N[5,5a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]N[5a])	125.4446	0.280	10	125.4446	0.079	10	125.4446	0.079	10	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5,5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]C)	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(H){2|H<1>,3|C<4>}	N[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]C){2|C<4>}	H(C[5a]C[5,5a]N[5a])	124.1280	0.000	1	124.1280	0.000	1	124.1280	0.000	1	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]H)	H(C[5a]C[5a,5a]N[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(H){1|N<2>,1|N<3>,2|C<3>}	N[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]H){1|N<3>,3|C<3>}	H(C[5a]C[5a,5a]N[5a])	124.3800	0.000	1	124.3800	0.000	1	124.3800	0.000	1	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,5a,6]C[6])(N[5a]C[5a,5a])(H)	N[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,5a,6]C[6])(N[5a]C[5a,5a])(H){1|H<1>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]H){4|C<3>}	H(C[5a]C[5a,6]N[5a])	124.7210	0.000	1	124.7210	0.000	1	124.7210	0.000	1	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6,6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6,6])(N[5a]C[5a])(H){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C){2|C<3>}	H(C[5a]C[5a,6]N[5a])	124.3940	0.000	1	124.3940	0.000	1	124.5853	0.021	6	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]N[5a])	124.4470	0.000	1	124.6236	0.015	5	124.5853	0.021	6	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]N[5a])	124.7830	0.000	1	124.6236	0.015	5	124.5853	0.021	6	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H){2|C<3>}	H(C[5a]C[5a,6]N[5a])	124.6270	0.000	1	124.6236	0.015	5	124.5853	0.021	6	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H){2|C<4>,3|H<1>}	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H){2|C<4>}	H(C[5a]C[5a,6]N[5a])	124.6305	0.064	2	124.6236	0.015	5	124.5853	0.021	6	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5,6,6]C[5a,6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5,6,6]C[5a,6])(N[5a]N[5a])(H){1|H<1>,4|C<4>}	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C){2|C<4>}	H(C[5a]C[5a,6]N[5a])	123.7580	0.000	1	123.7580	0.000	1	123.9778	1.583	19	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a])(H){1|C<4>,1|N<2>,1|S<2>,2|N<3>}	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C){1|C<4>,1|N<2>}	H(C[5a]C[5a,6]N[5a])	124.1690	0.000	1	124.1690	0.000	1	123.9778	1.583	19	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|C<4>,1|N<2>,1|N<3>,1|S<1>}	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C){1|C<3>,1|N<2>}	H(C[5a]C[5a,6]N[5a])	124.3835	0.322	2	124.3835	0.104	2	123.9778	1.583	19	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|C<2>,1|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H){2|C<3>}	H(C[5a]C[5a,6]N[5a])	119.1080	0.000	1	123.9257	1.996	15	123.9778	1.583	19	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){2|C<4>,3|H<1>}	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H){2|C<4>}	H(C[5a]C[5a,6]N[5a])	124.2698	0.486	14	123.9257	1.996	15	123.9778	1.583	19	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6]C[6])(N[5a]N[5a,6])(H)	N[5a](N[5a,6]C[5a,6,6]C[6])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6,6]C[6])(N[5a]N[5a,6])(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|P<4>}	N[5a](N[5a,6]C[5a,6,6]C[6])(C[5a]C[5a,6]H){1|N<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]N[5a])	123.5680	0.030	2	123.5680	0.001	2	123.5680	0.001	2	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])(H){1|C<4>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){1|C<4>,3|C<3>}	H(C[5a]C[5a,6]N[5a])	123.9905	0.293	2	123.9905	0.086	2	123.6320	0.079	8	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6]N[5a])	123.5750	0.148	4	123.5125	0.024	6	123.6320	0.079	8	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|C<4>,2|C<3>,2|H<1>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){1|C<4>,3|C<3>}	H(C[5a]C[5a,6]N[5a])	123.4570	0.000	1	123.5125	0.024	6	123.6320	0.079	8	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|N<3>,2|C<3>,2|H<1>}	N[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6]N[5a])	123.3180	0.000	1	123.5125	0.024	6	123.6320	0.079	8	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,5a,6a]C[6a])(N[5a]C[5a,5a])(H)	N[5a](C[5a,5a]N[5a,5a,6a]C[5a,6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,5a,6a]C[6a])(N[5a]C[5a,5a])(H){1|H<1>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a,6a]C[5a,6a])(C[5a]C[5a,6a]H){4|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.1750	0.000	1	124.1750	0.000	1	124.1750	0.000	1	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){4|C<3>}	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H){2|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.0520	0.000	1	124.0520	0.000	1	124.1667	5.305	6	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>}	N[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C){2|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.7930	0.000	1	124.7930	0.000	1	124.1667	5.305	6	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	N[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H){2|C<3>}	H(C[5a]C[5a,6a]N[5a])	119.8560	0.000	1	119.8560	0.000	1	124.1667	5.305	6	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]N[5a])	125.5560	1.624	2	125.5560	2.636	2	124.1667	5.305	6	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(H)	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(H){4|C<3>}	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|N<3>,3|C<3>}	H(C[5a]C[5a,6a]N[5a])	125.1870	0.000	1	125.1870	0.000	1	124.1667	5.305	6	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.1460	0.163	4	124.1460	0.027	4	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,2|N<2>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]N[5a])	124.4710	0.000	1	123.9421	1.118	79	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){2|C<3>}	H(C[5a]C[5a,6a]N[5a])	123.9653	0.872	19	123.9421	1.118	79	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]N[5a])	123.7621	1.340	12	123.9421	1.118	79	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<2>,1|O<1>,1|O<2>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]N[5a])	124.2610	0.031	2	123.9421	1.118	79	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){2|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.3920	0.000	1	123.9421	1.118	79	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<3>,2|N<2>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]N[5a])	124.0620	0.315	6	123.9421	1.118	79	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|O<1>,2|N<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<3>}	H(C[5a]C[5a,6a]N[5a])	124.2160	0.122	2	123.9421	1.118	79	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){2|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.3790	0.144	2	123.9421	1.118	79	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|O<2>,2|N<2>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]N[5a])	124.4343	0.151	6	123.9421	1.118	79	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|S<2>,2|N<2>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]N[5a])	124.2971	0.243	12	123.9421	1.118	79	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){2|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.1350	0.243	2	123.9421	1.118	79	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|Cl<1>,1|C<4>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){2|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.3030	0.000	1	123.9421	1.118	79	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|Cl<1>,1|C<4>,2|N<2>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]N[5a])	124.4930	0.272	2	123.9421	1.118	79	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){2|C<3>}	H(C[5a]C[5a,6a]N[5a])	122.8158	1.947	10	123.9421	1.118	79	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|N<3>,3|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){2|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.1080	0.000	1	123.9421	1.118	79	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]N[5a])	124.6760	0.000	1	123.8551	2.816	24	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.4615	0.026	2	123.8551	2.816	24	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<3>,2|N<2>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]N[5a])	124.2834	0.125	8	123.8551	2.816	24	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|S<2>,2|N<2>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]N[5a])	124.3760	0.000	1	123.8551	2.816	24	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>}	H(C[5a]C[5a,6a]N[5a])	123.3567	2.307	12	123.8551	2.816	24	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N){2|C<3>}	H(C[5a]C[5a,6a]N[5a])	123.6220	0.000	1	123.6220	0.000	1	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|S<4>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S){2|C<3>}	H(C[5a]C[5a,6a]N[5a])	123.7870	0.383	2	123.7870	0.147	2	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]N[5a])	124.5750	0.000	1	124.5750	0.000	1	123.9307	1.391	111	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a])(H){1|C<4>,1|N<3>,2|N<2>}	N[5a](N[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]N[5a])	124.5100	0.000	1	124.5100	0.000	1	123.5879	4.640	33	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5,6])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<3>,2|N<2>}	N[5a](N[5a]C[5a,6a]C[5,6])(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]N[5a])	124.3200	0.040	2	124.3200	0.002	2	123.5879	4.640	33	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|N<2>}	N[5a](N[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]N[5a])	124.3920	0.000	1	124.4469	0.051	9	123.5879	4.640	33	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<3>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.4595	0.074	2	124.4469	0.051	9	123.5879	4.640	33	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<3>,2|N<2>}	N[5a](N[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]N[5a])	124.5430	0.194	5	124.4469	0.051	9	123.5879	4.640	33	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H){1|C<4>,3|C<3>}	H(C[5a]C[5a,6a]N[5a])	123.9960	0.000	1	124.4469	0.051	9	123.5879	4.640	33	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H){1|S<2>,3|C<3>}	H(C[5a]C[5a,6a]N[5a])	123.9680	0.000	1	124.2003	0.057	3	123.5879	4.640	33	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|N<3>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H){1|N<2>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.4460	0.000	1	124.2003	0.057	3	123.5879	4.640	33	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|N<3>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H){2|C<3>,2|N<2>}	H(C[5a]C[5a,6a]N[5a])	124.1870	0.000	1	124.2003	0.057	3	123.5879	4.640	33	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.3825	0.023	2	122.9238	7.666	18	123.5879	4.640	33	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|O<2>,2|N<2>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.3380	0.000	1	122.9238	7.666	18	123.5879	4.640	33	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.0035	0.173	6	122.9238	7.666	18	123.5879	4.640	33	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]N[5a])	118.8967	3.919	4	122.9238	7.666	18	123.5879	4.640	33	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){4|C<3>}	H(C[5a]C[5a,6a]N[5a])	123.8810	0.334	3	122.9238	7.666	18	123.5879	4.640	33	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|N<2>,1|N<3>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]N[5a])	123.9690	0.000	1	122.9238	7.666	18	123.5879	4.640	33	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|O<1>,1|O<2>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){4|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.3060	0.000	1	122.9238	7.666	18	123.5879	4.640	33	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a])(H)	N[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a])(H){2|C<3>}	N[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.1380	0.052	2	124.1380	0.003	2	124.0913	0.008	3	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a])(H)	N[5a](C[5,5a]N[5,5a]P[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a])(H){1|C<3>,1|P<4>}	N[5a](C[5,5a]N[5,5a]P[5])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.9980	0.000	1	123.9980	0.000	1	124.0913	0.008	3	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(H)	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(H){4|C<3>}	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H){1|N<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.7710	0.000	1	123.7710	0.000	1	123.6295	0.040	2	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(H)	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.4880	0.000	1	123.4880	0.000	1	123.6295	0.040	2	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(H){2|C<3>}	N[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]N[5a])	121.1110	0.000	1	121.1110	0.000	1	123.6030	1.491	31	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]Br)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[3,6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]Br)(N[5a]C[5a,6])(H){1|C<4>,1|N<2>}	N[5a](C[5a,6]N[5a,6]C[3,6])(C[5a]C[5a]H){1|Br<1>,1|H<1>,1|N<2>,2|C<4>}	H(C[5a]C[5a]N[5a])	125.0590	0.170	2	125.0590	0.029	2	123.6030	1.491	31	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]2)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H){1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a,6]N[5a,6]2)(C[5a]C[5a]H){4|C<3>}	H(C[5a]C[5a]N[5a])	123.5283	0.079	3	123.5283	0.006	3	123.6030	1.491	31	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[3,6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H){1|C<4>,3|C<3>}	N[5a](C[5a,6]N[5a,6]C[3,6])(C[5a]C[5a]H){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	123.8110	0.000	1	123.8110	0.000	1	123.6030	1.491	31	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H){1|C<4>,3|C<3>}	N[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	124.1120	0.086	2	124.1120	0.007	2	123.6030	1.491	31	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]N[5,6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H){1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a,6]N[5a,6]N[5,6])(C[5a]C[5a]H){4|C<3>}	H(C[5a]C[5a]N[5a])	123.0790	0.000	1	123.0790	0.000	1	123.6030	1.491	31	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]2)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6]N[5a,6]2)(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.1701	1.359	11	123.1701	1.848	11	123.6030	1.491	31	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|C<4>}	N[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.4160	0.000	1	124.3760	0.003	2	123.6030	1.491	31	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<4>}	N[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H){1|H<1>,1|O<2>,3|C<4>}	H(C[5a]C[5a]N[5a])	124.3360	0.000	1	124.3760	0.003	2	123.6030	1.491	31	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|C<4>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.1920	0.099	2	123.8168	2.165	6	123.6030	1.491	31	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<3>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|O<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.3290	0.000	1	123.8168	2.165	6	123.6030	1.491	31	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<4>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	120.8480	0.000	1	123.8168	2.165	6	123.6030	1.491	31	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<4>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|O<2>,3|C<4>}	H(C[5a]C[5a]N[5a])	124.6810	0.000	1	123.8168	2.165	6	123.6030	1.491	31	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<4>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){2|C<4>,3|H<1>}	H(C[5a]C[5a]N[5a])	124.6590	0.000	1	123.8168	2.165	6	123.6030	1.491	31	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<4>,1|N<3>}	N[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H){2|C<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.1200	0.129	2	124.1200	0.017	2	123.6030	1.491	31	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H){1|C<2>,1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.4790	0.000	1	123.4790	0.000	1	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.3430	0.000	1	124.3430	0.000	1	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H){1|N<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.2800	0.891	2	123.2800	0.794	2	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|S<2>,2|N<2>}	H(C[5a]C[5a]N[5a])	123.4780	0.000	1	122.9806	1.400	5	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.7630	0.000	1	122.9806	1.400	5	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.3690	0.458	2	122.9806	1.400	5	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|O<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	120.9240	0.000	1	122.9806	1.400	5	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a]N[5a])	123.9090	0.000	1	123.9090	0.000	1	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	122.4630	0.000	1	123.2945	0.332	4	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H){4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.5717	0.192	3	123.2945	0.332	4	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a]N[5a])	123.0690	0.000	1	123.0690	0.000	1	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]Cl)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]Cl)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	124.5970	0.000	1	124.5970	0.000	1	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[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]N[5a])	124.1020	0.000	1	123.8558	0.042	6	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[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]N[5a])	123.7695	0.132	2	123.8558	0.042	6	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.5560	0.000	1	123.8558	0.042	6	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.9690	0.018	2	123.8558	0.042	6	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]N[5a,6a]2)(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.7662	0.099	12	123.7662	0.010	12	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|C<2>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.1170	0.000	1	123.2801	3.715	13	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	123.4505	0.076	2	123.2801	3.715	13	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	116.9550	0.000	1	123.2801	3.715	13	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.7340	0.085	2	123.2801	3.715	13	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.0660	0.081	3	123.2801	3.715	13	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.8730	0.000	1	123.2801	3.715	13	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	123.7097	0.554	3	123.2801	3.715	13	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[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]N[5a])	123.3995	0.121	2	123.3995	0.015	2	123.5063	1.217	49	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]B[5,5]S[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]B[5,5]S[5a])(N[5a]C[5a])(H){1|H<1>,1|N<4>,2|O<2>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H){1|B<4>}	H(C[5a]C[5a]N[5a])	121.1200	0.000	1	121.1200	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	124.7710	0.000	1	124.7710	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]O[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(H){1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]O[5a]C){1|C<3>}	H(C[5a]C[5a]N[5a])	125.3160	0.000	1	125.3160	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(H){1|C<3>,1|N<3>,1|S<2>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<3>}	H(C[5a]C[5a]N[5a])	123.2890	0.020	2	123.2890	0.000	2	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(H){1|C<3>,1|N<2>,1|S<2>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a]N[5a])	121.5310	0.153	3	121.6890	0.095	5	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(H){1|S<2>,2|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a]N[5a])	121.9260	0.382	2	121.6890	0.095	5	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.4670	0.000	1	124.6278	0.584	5	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	124.0610	0.000	1	124.6278	0.584	5	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.2130	1.052	2	124.6278	0.584	5	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){4|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){2|C<3>}	H(C[5a]C[5a]N[5a])	124.1850	0.000	1	124.6278	0.584	5	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	124.3165	0.059	2	124.3165	0.003	2	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<4>,1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	119.7500	0.000	1	120.5440	2.436	4	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<4>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	120.8087	1.798	3	120.5440	2.436	4	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]O[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H){3|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]O[5a]C){1|C<3>}	H(C[5a]C[5a]N[5a])	125.1000	0.000	1	125.1000	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>}	H(C[5a]C[5a]N[5a])	125.3030	0.000	1	125.3030	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]O[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H){1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]O[5a]N){1|C<3>}	H(C[5a]C[5a]N[5a])	124.3030	0.000	1	124.3030	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H){3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a]N[5a])	122.9746	2.959	14	122.9746	8.758	14	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H)	N[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H){3|C<3>}	N[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H){1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.4435	0.050	2	123.4435	0.003	2	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>}	H(C[5a]C[5a]N[5a])	122.9172	0.935	4	122.9172	0.874	4	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H){3|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|C<3>,1|N<2>,1|S<2>}	H(C[5a]C[5a]N[5a])	121.4843	0.251	4	121.4843	0.063	4	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H){3|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a]N[5a])	121.6654	0.679	8	121.6654	0.461	8	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	124.5410	0.000	1	125.2902	1.158	6	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.7540	0.000	1	125.2902	1.158	6	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Cu<5>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Cu<5>,1|C<3>}	H(C[5a]C[5a]N[5a])	126.7170	0.000	1	125.2902	1.158	6	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Fe<6>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Fe<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	125.2430	1.204	3	125.2902	1.158	6	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>}	H(C[5a]C[5a]N[5a])	124.5296	0.191	5	124.8990	4.713	23	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Cu<5>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cu<5>,1|C<3>}	H(C[5a]C[5a]N[5a])	119.8930	0.000	1	124.8990	4.713	23	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Cu<5>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cu<5>,1|C<4>}	H(C[5a]C[5a]N[5a])	127.5520	0.000	1	124.8990	4.713	23	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Fe<6>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Fe<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	125.9330	0.678	3	124.8990	4.713	23	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Fe<6>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Fe<6>,1|C<4>}	H(C[5a]C[5a]N[5a])	129.3530	0.000	1	124.8990	4.713	23	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>,1|V<6>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|V<6>}	H(C[5a]C[5a]N[5a])	126.3910	0.000	1	124.8990	4.713	23	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Ni<6>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Ni<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	126.2827	0.304	3	124.8990	4.713	23	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	122.6937	3.267	3	124.8990	4.713	23	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.4226	0.623	5	124.8990	4.713	23	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	123.5400	0.000	1	123.5400	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Cu<5>,1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|Cu<5>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.1440	0.000	1	124.5283	0.291	3	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.2205	0.118	2	124.5283	0.291	3	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H){1|Cu<4>,1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cu<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	119.8710	0.000	1	121.3553	16.540	3	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H){1|Cu<6>,1|H<1>,2|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cu<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	125.9560	0.000	1	121.3553	16.540	3	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H){1|Ni<6>,1|H<1>,2|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Ni<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	118.2390	0.000	1	121.3553	16.540	3	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]F)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]F)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|F<1>}	H(C[5a]C[5a]N[5a])	122.2800	0.000	1	122.2800	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]2){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	124.6400	0.000	1	124.6400	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]B)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|B<3>,1|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]B){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.8600	0.000	1	124.8600	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|B<4>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|B<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.0685	0.169	2	124.5722	1.695	158	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<2>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.6821	0.350	13	124.5722	1.695	158	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.1408	1.524	10	124.5722	1.695	158	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.6782	0.848	51	124.5722	1.695	158	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){2|H<1>}	H(C[5a]C[5a]N[5a])	124.4077	1.601	14	124.5722	1.695	158	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>,1|O<2>}	H(C[5a]C[5a]N[5a])	124.3210	0.000	1	124.5722	1.695	158	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){2|H<1>}	H(C[5a]C[5a]N[5a])	124.1947	1.606	9	124.5722	1.695	158	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|S<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>,1|S<4>}	H(C[5a]C[5a]N[5a])	124.1270	0.000	1	124.5722	1.695	158	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Co<6>,1|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Co<6>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.2180	0.000	1	124.5722	1.695	158	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<5>,1|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Cu<5>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.9450	0.000	1	124.5722	1.695	158	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<5>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Cu<5>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.7105	0.665	2	124.5722	1.695	158	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Fe<6>,1|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Fe<6>,1|H<1>}	H(C[5a]C[5a]N[5a])	122.9883	2.468	7	124.5722	1.695	158	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ni<4>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Ni<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.6070	0.000	1	124.5722	1.695	158	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Sn<5>,1|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Sn<5>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.7170	0.000	1	124.5722	1.695	158	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<2>,1|H<1>}	H(C[5a]C[5a]N[5a])	120.2490	0.000	1	124.5722	1.695	158	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.5090	0.813	9	124.5722	1.695	158	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.9072	1.261	34	124.5722	1.695	158	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|B<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|B<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.9080	2.177	8	124.6985	2.788	431	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<2>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<2>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.3225	0.614	2	124.6985	2.788	431	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.5249	1.364	146	124.6985	2.788	431	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.5794	1.745	216	124.6985	2.788	431	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cd<6>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cd<6>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.6410	0.000	1	124.6985	2.788	431	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Co<6>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Co<6>,1|H<1>}	H(C[5a]C[5a]N[5a])	122.4240	0.000	1	124.6985	2.788	431	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<2>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cu<2>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.1850	0.000	1	124.6985	2.788	431	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<5>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cu<5>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.7832	0.268	4	124.6985	2.788	431	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|O<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,1|O<2>}	H(C[5a]C[5a]N[5a])	125.7105	0.753	2	124.6985	2.788	431	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|P<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,1|P<4>}	H(C[5a]C[5a]N[5a])	124.2542	0.383	4	124.6985	2.788	431	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|P<5>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,1|P<5>}	H(C[5a]C[5a]N[5a])	124.7060	0.730	2	124.6985	2.788	431	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|S<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,1|S<4>}	H(C[5a]C[5a]N[5a])	124.2860	0.247	3	124.6985	2.788	431	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ni<6>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Ni<6>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.8474	0.182	9	124.6985	2.788	431	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Re<6>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Re<6>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.7140	0.000	1	124.6985	2.788	431	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Zn<6>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Zn<6>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.9545	0.206	2	124.6985	2.788	431	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>}	H(C[5a]C[5a]N[5a])	125.5175	2.087	29	124.6985	2.788	431	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|I<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]I){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	122.8480	2.697	2	122.8480	7.273	2	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.1025	0.339	2	124.4556	0.459	16	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.2702	0.784	6	124.4556	0.459	16	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|N<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){2|H<1>}	H(C[5a]C[5a]N[5a])	124.7760	1.080	3	124.4556	0.459	16	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){2|H<1>}	H(C[5a]C[5a]N[5a])	124.6270	0.335	5	124.4556	0.459	16	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|P<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.3313	0.734	10	124.5309	1.325	56	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|P<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.8096	1.101	11	124.5309	1.325	56	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|P<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.7130	0.124	3	124.5309	1.325	56	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|P<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.8125	1.717	13	124.5309	1.325	56	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|P<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){2|H<1>}	H(C[5a]C[5a]N[5a])	125.0149	0.718	9	124.5309	1.325	56	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|P<3>,1|P<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|H<1>,1|P<3>}	H(C[5a]C[5a]N[5a])	125.1100	0.000	1	124.5309	1.325	56	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Pt<3>,1|P<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|Pt<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.8930	0.000	1	124.5309	1.325	56	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|P<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|H<1>,1|P<3>}	H(C[5a]C[5a]N[5a])	124.5460	0.112	2	124.5309	1.325	56	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|P<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|H<1>,1|P<4>}	H(C[5a]C[5a]N[5a])	124.5963	0.227	6	124.5309	1.325	56	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|S<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.2980	0.000	1	123.8174	10.531	20	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|S<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	120.0720	5.594	4	123.8174	10.531	20	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|S<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.0023	0.800	13	123.8174	10.531	20	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|S<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S){2|H<1>}	H(C[5a]C[5a]N[5a])	124.9920	0.000	1	123.8174	10.531	20	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|S<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S){2|H<1>}	H(C[5a]C[5a]N[5a])	119.7390	0.000	1	123.8174	10.531	20	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	H(C[5a]C[5a]N[5a])	124.7420	0.000	1	124.8764	1.051	103	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.6703	0.961	60	124.8764	1.051	103	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.6909	0.727	31	124.8764	1.051	103	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Co<6>,1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|Co<6>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	126.4135	0.240	2	124.8764	1.051	103	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cr<6>,1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|Cr<6>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	126.7003	0.233	3	124.8764	1.051	103	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ir<6>,1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|Ir<6>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	126.4030	0.123	2	124.8764	1.051	103	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Mn<6>,1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|Mn<6>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	126.9803	0.362	3	124.8764	1.051	103	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	125.2220	0.000	1	124.8764	1.051	103	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	123.6998	2.211	6	124.6984	1.258	36	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9809	0.249	7	124.6984	1.258	36	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.8448	0.126	10	124.6984	1.258	36	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.0268	0.485	9	124.6984	1.258	36	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ru<6>,1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|Ru<6>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.7890	1.061	2	124.6984	1.258	36	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.5490	0.000	1	124.6984	1.258	36	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	122.2630	0.000	1	124.6984	1.258	36	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Br<1>,1|C<4>}	N[5a](C[5a]N[5a]Br)(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.5875	0.036	2	124.5875	0.001	2	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.3380	0.473	7	125.1090	0.506	46	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){2|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	125.2377	0.569	16	125.1090	0.506	46	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|N<3>,1|O<2>,3|H<1>}	H(C[5a]C[5a]N[5a])	124.8768	0.117	4	125.1090	0.506	46	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cd<6>,1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|Cd<6>,1|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	123.6220	0.000	1	125.1090	0.506	46	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Co<6>,1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|Co<6>,1|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	125.3009	0.783	7	125.1090	0.506	46	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<4>,1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|Cu<4>,1|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	126.7920	0.000	1	125.1090	0.506	46	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<5>,1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|Cu<5>,1|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	124.0080	0.000	1	125.1090	0.506	46	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Mn<6>,1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|Mn<6>,1|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	124.9210	0.000	1	125.1090	0.506	46	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Re<6>,1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|Re<6>,1|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	124.1135	0.619	2	125.1090	0.506	46	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Rh<5>,1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|Rh<5>,1|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	124.6130	0.504	4	125.1090	0.506	46	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Rh<6>,1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|Rh<6>,1|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	124.9480	0.000	1	125.1090	0.506	46	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ru<6>,1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|Ru<6>,1|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	126.2620	0.000	1	125.1090	0.506	46	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){2|H<1>,2|N<2>}	H(C[5a]C[5a]N[5a])	123.6510	1.499	2	124.6332	2.944	11	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	124.8610	0.000	1	124.6332	2.944	11	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){2|N<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	122.8240	2.681	2	124.6332	2.944	11	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Co<6>,1|C<3>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|Co<6>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.6070	0.100	2	124.6332	2.944	11	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Fe<5>,1|C<3>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|Fe<5>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.9795	0.136	2	124.6332	2.944	11	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Mn<6>,1|C<3>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|Mn<6>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	126.9905	0.309	2	124.6332	2.944	11	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]Ir)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ir<8>,1|C<3>}	N[5a](C[5a]N[5a]Ir)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.3060	0.000	1	126.3060	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ni<4>,1|C<3>}	N[5a](C[5a]N[5a]Ni)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.6650	0.000	1	126.6650	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]Pt)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Pt<4>,1|C<4>}	N[5a](C[5a]N[5a]Pt)(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.5100	0.000	1	124.5100	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]Ru)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ru<5>,1|C<4>}	N[5a](C[5a]N[5a]Ru)(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.3580	0.000	1	126.3580	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Se<1>,1|C<4>}	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	114.5420	0.000	1	123.2880	19.055	6	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Se<2>,1|C<3>}	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.3985	0.204	2	123.2880	19.055	6	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Se<2>,1|C<4>}	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.4630	1.020	3	123.2880	19.055	6	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,1|I<1>}	H(C[5a]C[5a]N[5a])	125.9780	0.000	1	125.9780	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H){1|H<1>,1|I<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]I){1|H<1>,1|I<1>}	H(C[5a]C[5a]N[5a])	126.2270	0.000	1	126.2270	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H){1|S<2>,1|S<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|I<1>,1|S<4>}	H(C[5a]C[5a]N[5a])	124.3535	0.158	4	124.3535	0.025	4	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	114.9430	0.000	1	124.4370	3.374	50	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.7536	1.195	5	124.4370	3.374	50	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	124.4340	0.000	1	124.4370	3.374	50	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){2|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.6210	1.268	43	124.4370	3.374	50	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|N<3>}	H(C[5a]C[5a]N[5a])	125.2830	0.000	1	124.9710	0.195	2	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|H<1>,1|S<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|N<2>,1|S<4>}	H(C[5a]C[5a]N[5a])	124.6590	0.000	1	124.9710	0.195	2	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>,1|S<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|C<4>,1|N<3>}	H(C[5a]C[5a]N[5a])	116.7940	0.000	1	116.7940	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<4>,1|N<2>,2|N<3>}	H(C[5a]C[5a]N[5a])	124.9885	4.521	2	124.9885	20.435	2	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.8195	2.068	2	124.8195	4.278	2	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	N[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	124.8460	0.000	1	124.8460	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(H){1|N<2>,2|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H){1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.9480	0.000	1	125.9480	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]P)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]P)(N[5a]C[5a])(H){1|Co<5>,1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Co<5>,1|P<3>}	H(C[5a]C[5a]N[5a])	126.4260	0.000	1	126.4260	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]O[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]O[5a]N){1|C<3>}	H(C[5a]C[5a]N[5a])	124.6550	0.000	1	124.6550	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H){1|C<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.1247	0.095	3	124.6865	0.905	17	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.6077	1.112	12	124.6865	0.905	17	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a]N[5a])	124.5025	0.387	2	124.6865	0.905	17	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.3260	0.000	1	125.3260	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(H){1|C<4>}	N[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.6060	0.000	1	125.6060	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|Br<1>}	H(C[5a]C[5a]N[5a])	122.7790	0.000	1	122.7790	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){1|Br<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	122.2560	0.291	2	122.2560	0.085	2	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C){1|C<3>}	H(C[5a]C[5a]N[5a])	121.2040	0.000	1	121.2040	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>}	H(C[5a]C[5a]N[5a])	122.0495	0.691	2	122.0495	0.477	2	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<2>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	H(C[5a]C[5a]N[5a])	119.2845	3.036	12	120.5854	4.452	44	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<3>}	H(C[5a]C[5a]N[5a])	121.9290	0.112	3	120.5854	4.452	44	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	H(C[5a]C[5a]N[5a])	120.9847	1.460	29	120.5854	4.452	44	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|S<2>}	H(C[5a]C[5a]N[5a])	121.6510	0.000	1	121.5437	0.023	3	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	121.3710	0.000	1	121.5437	0.023	3	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|O<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	121.6090	0.000	1	121.5437	0.023	3	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){1|C<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	121.4490	0.000	1	121.5007	0.064	6	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a]N[5a])	121.5110	0.282	5	121.5007	0.064	6	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|Br<1>}	N[5a](C[5a]S[5a]Br)(C[5a]C[5a]H){1|C<4>}	H(C[5a]C[5a]N[5a])	121.3740	0.000	1	121.3740	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|Cl<1>}	N[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H){1|C<4>}	H(C[5a]C[5a]N[5a])	121.1008	1.307	16	121.1008	1.708	16	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H){1|C<2>,2|C<4>}	H(C[5a]C[5a]N[5a])	121.0130	0.000	1	121.2820	0.085	3	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H){1|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	121.2420	0.000	1	121.2820	0.085	3	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H){1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	121.5910	0.000	1	121.2820	0.085	3	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a])(H){2|C<3>,2|O<2>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]O){1|C<4>}	H(C[5a]C[5a]N[5a])	121.5960	0.000	1	121.5960	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]Cl)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|Cl<1>}	H(C[5a]C[5a]N[5a])	122.4540	0.000	1	122.4540	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5,6]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<4>}	N[5a](C[5a]C[5,6]S[5a])(C[5a]C[5a]H){2|C<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	122.0260	0.000	1	122.0260	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C){1|H<1>}	H(C[5a]C[5a]N[5a])	122.0515	0.241	8	122.2553	0.417	12	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]C){1|H<1>}	H(C[5a]C[5a]N[5a])	122.6630	1.030	4	122.2553	0.417	12	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|N<2>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	H(C[5a]C[5a]N[5a])	120.8062	1.720	12	121.4400	2.564	63	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	H(C[5a]C[5a]N[5a])	121.5318	1.556	49	121.4400	2.564	63	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|N<4>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	H(C[5a]C[5a]N[5a])	122.9935	0.411	2	121.4400	2.564	63	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]P)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|P<4>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]P){1|H<1>}	H(C[5a]C[5a]N[5a])	122.1270	0.000	1	122.1270	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|S<2>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S){1|H<1>}	H(C[5a]C[5a]N[5a])	121.7430	0.124	4	121.9537	0.079	7	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|S<4>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S){1|H<1>}	H(C[5a]C[5a]N[5a])	122.2347	0.076	3	121.9537	0.079	7	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]N[5a])	121.9107	0.025	3	121.9461	0.032	8	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|H<1>,1|N<2>,1|S<2>}	H(C[5a]C[5a]N[5a])	122.2580	0.000	1	121.9461	0.032	8	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	121.8948	0.194	4	121.9461	0.032	8	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	121.9690	0.290	4	121.9690	0.084	4	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	121.9000	0.211	2	121.8565	0.018	4	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<4>}	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H){1|N<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	121.7910	0.000	1	121.8565	0.018	4	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<4>}	N[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H){2|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	121.8350	0.000	1	121.8565	0.018	4	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	120.8447	0.998	6	120.2302	8.701	9	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a]N[5a])	112.7920	0.000	1	120.2302	8.701	9	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<4>}	N[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|O<2>}	H(C[5a]C[5a]N[5a])	122.1060	0.020	2	120.2302	8.701	9	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	121.9730	0.000	1	121.9730	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]I)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]I)(N[5a]C[5a])(H){1|I<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]I){1|I<1>}	H(C[5a]C[5a]N[5a])	121.3530	0.000	1	121.3530	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|N<3>}	H(C[5a]C[5a]N[5a])	122.6912	0.448	9	122.6912	0.200	9	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H){1|N<2>,2|C<4>}	H(C[5a]C[5a]N[5a])	121.2765	0.182	2	121.2765	0.033	2	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H){1|N<2>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|P<3>}	H(C[5a]C[5a]N[5a])	120.5740	0.000	1	119.7548	0.395	4	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|P<3>}	H(C[5a]C[5a]N[5a])	119.4817	0.381	3	119.7548	0.395	4	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|S<4>}	H(C[5a]C[5a]N[5a])	119.8290	0.000	1	119.8290	0.000	1	124.0336	4.189	1280	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.1800	0.211	2	124.0304	0.043	5	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){1|C<4>,1|S<4>,2|N<2>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|S<4>}	H(C[5a]C[5a]N[5a])	123.9307	0.165	3	124.0304	0.043	5	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){1|N<2>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.7570	0.000	1	122.7544	2.625	5	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	122.5037	1.755	4	122.7544	2.625	5	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|Br<1>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.6240	0.175	2	123.6240	0.031	2	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|Br<1>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.9930	0.000	1	124.9930	0.000	1	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){2|C<3>}	H(C[5a]C[5a]N[5a])	124.0270	0.000	1	123.8202	0.211	18	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.9045	0.199	2	123.8202	0.211	18	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	123.2750	0.000	1	123.8202	0.211	18	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	123.7440	0.000	1	123.8202	0.211	18	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<4>,1|S<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|S<4>}	H(C[5a]C[5a]N[5a])	123.3895	0.632	4	123.8202	0.211	18	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	124.0450	0.258	5	123.8202	0.211	18	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){2|C<4>}	H(C[5a]C[5a]N[5a])	124.0315	0.426	4	123.8202	0.211	18	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){2|C<4>}	H(C[5a]C[5a]N[5a])	119.4910	0.000	1	122.5544	6.088	9	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	123.9785	0.059	2	122.5544	6.088	9	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<2>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.2610	0.185	4	122.5544	6.088	9	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	119.2490	1.287	2	122.5544	6.088	9	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]S)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|N<3>,1|S<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]S){1|C<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.0820	0.000	1	123.7095	0.278	2	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]S)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|N<3>,1|S<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]S){1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	123.3370	0.000	1	123.7095	0.278	2	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.1590	0.000	1	123.5449	0.135	7	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|Fe<10>,1|H<1>,3|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.3790	0.249	5	123.5449	0.135	7	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){2|H<1>,3|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.7600	0.000	1	123.5449	0.135	7	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<2>,1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.0510	0.000	1	123.8430	0.475	3	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.2390	0.098	2	123.8430	0.475	3	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(H){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	123.6614	0.161	7	123.6614	0.026	7	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){2|C<3>}	H(C[5a]C[5a]N[5a])	124.0030	0.000	1	123.6234	0.046	10	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.5812	0.178	9	123.6234	0.046	10	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.2153	2.226	6	123.2153	4.954	6	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(H){1|B<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|Cl<1>,1|B<3>}	H(C[5a]C[5a]N[5a])	124.8310	0.000	1	124.8310	0.000	1	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]F)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]F)(N[5a]N[5a])(H){2|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<4>,1|F<1>}	H(C[5a]C[5a]N[5a])	125.5340	0.000	1	125.5340	0.000	1	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	123.5725	0.243	2	123.6884	0.033	7	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	123.6840	0.099	2	123.6884	0.033	7	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2){1|C<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	123.9010	0.000	1	123.6884	0.033	7	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|I<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2){1|H<1>,1|I<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.5380	0.000	1	123.6884	0.033	7	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]2){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	H(C[5a]C[5a]N[5a])	123.8670	0.000	1	123.6884	0.033	7	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]B)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]B){2|H<1>}	H(C[5a]C[5a]N[5a])	125.9193	0.362	3	124.5091	1.911	45	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]B)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<4>,1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]B){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.3320	0.000	1	124.5091	1.911	45	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]B)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]B){2|H<1>}	H(C[5a]C[5a]N[5a])	124.4102	1.391	41	124.5091	1.911	45	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.0507	0.105	3	123.6014	4.096	296	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){2|H<1>}	H(C[5a]C[5a]N[5a])	123.6599	0.844	48	123.6014	4.096	296	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){2|H<1>}	H(C[5a]C[5a]N[5a])	123.5761	2.230	237	123.6014	4.096	296	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	123.7510	0.000	1	123.6014	4.096	296	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|P<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|P<3>}	H(C[5a]C[5a]N[5a])	123.9895	0.012	2	123.6014	4.096	296	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|P<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|P<4>}	H(C[5a]C[5a]N[5a])	123.7980	0.124	4	123.6014	4.096	296	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){2|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.7390	0.000	1	123.6014	4.096	296	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.0382	2.949	5	123.4681	6.176	18	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.9240	0.000	1	123.4681	6.176	18	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|N<2>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	124.3630	0.962	2	123.4681	6.176	18	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]N[5a])	123.4584	2.719	10	123.4681	6.176	18	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]N){2|H<1>}	H(C[5a]C[5a]N[5a])	121.0465	3.951	2	121.0465	15.607	2	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]P)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|P<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]P){2|H<1>}	H(C[5a]C[5a]N[5a])	123.8450	0.474	3	123.8450	0.225	3	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]S)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|S<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]S){2|H<1>}	H(C[5a]C[5a]N[5a])	123.5850	0.000	1	123.5850	0.000	1	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]B)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){1|B<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]B){1|H<1>,1|I<1>}	H(C[5a]C[5a]N[5a])	124.0210	0.000	1	124.0210	0.000	1	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|I<1>}	H(C[5a]C[5a]N[5a])	124.3620	0.000	1	123.8450	0.452	3	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|I<1>}	H(C[5a]C[5a]N[5a])	123.5865	0.709	2	123.8450	0.452	3	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|I<1>}	H(C[5a]C[5a]N[5a])	124.7340	0.000	1	124.7340	0.000	1	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.8760	0.021	2	122.2816	7.375	11	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	124.4000	0.000	1	122.2816	7.375	11	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	121.0898	2.903	6	122.2816	7.375	11	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	123.8030	0.000	1	122.2816	7.375	11	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){2|N<3>}	H(C[5a]C[5a]N[5a])	120.6040	0.000	1	122.2816	7.375	11	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|S<6>}	H(C[5a]C[5a]N[5a])	124.8285	0.015	2	124.8285	0.000	2	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]C){1|C<3>}	H(C[5a]C[5a]N[5a])	125.0368	0.638	12	125.0368	0.407	12	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]H){1|C<3>}	H(C[5a]C[5a]N[5a])	121.8660	0.000	1	121.8660	0.000	1	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]C){1|C<3>}	H(C[5a]C[5a]N[5a])	125.4240	0.000	1	125.4240	0.000	1	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|H<1>,1|O<2>,2|C<4>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]C){1|C<4>}	H(C[5a]C[5a]N[5a])	125.1170	0.000	1	125.1170	0.000	1	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a]H){1|H<1>}	H(C[5a]C[5a]N[5a])	123.4560	0.000	1	123.4560	0.000	1	123.6831	3.551	483	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]N)(N[5a]N[5,5a])(H)	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5,5a]N)(N[5a]N[5,5a])(H){1|C<3>,1|C<4>}	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.1590	0.000	1	124.1590	0.000	1	124.1590	0.000	1	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H)	N[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H){1|C<3>,1|C<4>}	N[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.7820	0.000	1	123.7820	0.000	1	124.0270	0.137	5	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H){1|C<3>,1|C<4>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	123.7290	0.000	1	123.7455	0.001	2	124.0270	0.137	5	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H){2|C<4>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){2|C<4>,3|H<1>}	H(C[5a]C[5a]N[5a])	123.7620	0.000	1	123.7455	0.001	2	124.0270	0.137	5	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(H)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(H){1|C<3>,1|C<4>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.4310	0.030	2	124.4310	0.001	2	124.0270	0.137	5	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Br)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]Br)(N[5a]N[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|Br<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.6640	0.000	1	123.6640	0.000	1	123.0770	0.060	22	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]N[5a])	123.4030	0.000	1	123.0781	0.060	14	123.0770	0.060	22	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<2>,1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.3480	0.000	1	123.0781	0.060	14	123.0770	0.060	22	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|C<2>,1|C<3>,1|N<2>}	H(C[5a]C[5a]N[5a])	123.1490	0.000	1	123.0781	0.060	14	123.0770	0.060	22	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	122.8812	0.240	4	123.0781	0.060	14	123.0770	0.060	22	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.3120	0.000	1	123.0781	0.060	14	123.0770	0.060	22	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|N<3>,1|O<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.1575	0.001	2	123.0781	0.060	14	123.0770	0.060	22	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	122.6510	0.000	1	123.0781	0.060	14	123.0770	0.060	22	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){4|C<3>}	H(C[5a]C[5a]N[5a])	123.1300	0.052	3	123.0781	0.060	14	123.0770	0.060	22	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(H){4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	122.9730	0.086	2	122.9730	0.007	2	123.0770	0.060	22	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](N[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]N[5a])	122.8630	0.000	1	122.9984	0.018	5	123.0770	0.060	22	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](N[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]N[5a])	122.9100	0.000	1	122.9984	0.018	5	123.0770	0.060	22	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.0025	0.028	2	122.9984	0.018	5	123.0770	0.060	22	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.2140	0.000	1	122.9984	0.018	5	123.0770	0.060	22	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.7120	0.000	1	123.7120	0.000	1	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Br<1>,1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	124.2750	0.327	2	124.3250	0.061	3	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Br<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.4250	0.000	1	124.3250	0.061	3	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	124.0660	0.000	1	124.0660	0.000	1	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.4410	0.000	1	122.9720	3.049	28	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.8845	0.011	2	122.9720	3.049	28	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	123.8900	0.000	1	122.9720	3.049	28	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	118.7680	0.000	1	122.9720	3.049	28	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	117.9320	0.000	1	122.9720	3.049	28	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	117.9340	0.000	1	122.9720	3.049	28	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.0253	1.084	3	122.9720	3.049	28	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<2>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.8130	0.103	2	122.9720	3.049	28	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|N<2>}	H(C[5a]C[5a]N[5a])	123.2770	0.000	1	122.9720	3.049	28	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.2820	0.256	4	122.9720	3.049	28	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.1350	0.000	1	122.9720	3.049	28	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|N<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.6745	0.045	2	122.9720	3.049	28	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.1860	0.000	1	122.9720	3.049	28	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){4|C<3>}	H(C[5a]C[5a]N[5a])	123.6723	0.356	7	122.9720	3.049	28	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|Ru<6>,1|H<1>}	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.7540	0.000	1	125.7540	0.000	1	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.5270	0.000	1	123.9800	0.074	6	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.1010	0.000	1	123.9800	0.074	6	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|H<1>,2|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.0110	0.211	3	123.9800	0.074	6	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|H<1>,2|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.2190	0.000	1	123.9800	0.074	6	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	123.6065	0.119	4	123.6065	0.014	4	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	123.1860	0.000	1	123.4920	0.187	2	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,3|C<3>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.7980	0.000	1	123.4920	0.187	2	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|N<3>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|N<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.1597	0.144	3	123.1597	0.021	3	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	124.1765	0.013	2	124.2338	0.004	4	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|H<1>,2|N<2>}	H(C[5a]C[5a]N[5a])	124.2910	0.014	2	124.2338	0.004	4	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]B[5a]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<4>,1|H<1>}	N[5a](N[5a]B[5a]C[5a])(C[5a]C[5a]H){1|C<3>,1|N<3>,1|N<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.2005	0.419	2	124.2005	0.176	2	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<4>,1|H<1>}	N[5a](N[5a]C[5a]B[6])(C[5a]C[5a]H){1|O<2>,2|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	120.6010	1.208	2	121.6741	5.191	8	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<4>,1|H<1>}	N[5a](N[5a]C[5a]B[6])(C[5a]C[5a]H){2|H<1>,3|N<3>}	H(C[5a]C[5a]N[5a])	123.6350	0.509	4	121.6741	5.191	8	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<4>,1|H<1>}	N[5a](N[5a]C[5a]B[6])(C[5a]C[5a]H){2|N<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	118.8255	0.433	2	121.6741	5.191	8	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[3])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](N[5a]C[5a]C[3])(C[5a]C[5a]H){2|C<4>,3|H<1>}	H(C[5a]C[5a]N[5a])	118.8530	0.000	2	118.8530	0.000	2	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	123.8450	0.144	2	123.8857	0.015	3	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<4>,3|H<1>}	H(C[5a]C[5a]N[5a])	123.9670	0.000	1	123.8857	0.015	3	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	123.6039	0.207	7	123.8897	0.777	15	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	123.7910	0.161	3	123.8897	0.777	15	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]N[5a])	123.3100	0.000	1	123.8897	0.777	15	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|O<2>,3|H<1>}	H(C[5a]C[5a]N[5a])	126.9820	0.000	1	123.8897	0.777	15	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<4>,3|H<1>}	H(C[5a]C[5a]N[5a])	123.8180	0.162	3	123.8897	0.777	15	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	121.9317	2.886	56	122.7842	6.760	124	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	117.4787	1.264	3	122.7842	6.760	124	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.0261	1.622	44	122.7842	6.760	124	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){2|H<1>,2|N<2>}	H(C[5a]C[5a]N[5a])	121.4520	3.130	5	122.7842	6.760	124	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|I<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|I<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.7306	0.300	7	122.7842	6.760	124	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.5460	0.000	1	122.7842	6.760	124	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pd<4>,1|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Pd<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.6920	0.000	1	122.7842	6.760	124	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){2|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.8381	0.167	7	122.7842	6.760	124	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Co<6>,1|C<4>}	N[5a](N[5a]C[5a]Co)(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.0610	0.014	2	124.0610	0.000	2	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Cu<4>,1|N<2>}	N[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H){1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	124.5560	0.000	1	124.1094	0.063	5	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Cu<5>,1|C<3>}	N[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.9977	0.028	4	124.1094	0.063	5	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Fe<5>,1|C<3>}	N[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.9660	0.000	1	125.9660	0.000	1	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ir<6>,1|C<3>}	N[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.9060	0.000	1	124.3600	0.412	2	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ir<6>,1|H<1>}	N[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]N[5a])	124.8140	0.000	1	124.3600	0.412	2	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Mn<5>,1|C<3>}	N[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.2530	0.260	2	125.5950	1.333	3	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Mn<6>,1|C<3>}	N[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.2790	0.000	1	125.5950	1.333	3	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ni<6>,1|H<1>}	N[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]N[5a])	126.4680	0.000	1	126.4680	0.000	1	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Os)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Os<6>,1|C<3>}	N[5a](N[5a]C[5a]Os)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.8250	0.000	1	123.7902	0.040	5	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Os)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Os<7>,1|C<3>}	N[5a](N[5a]C[5a]Os)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	123.7815	0.231	4	123.7902	0.040	5	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]P[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|P<5>}	N[5a](N[5a]C[5a]P[5])(C[5a]C[5a]H){1|N<3>,2|H<1>,3|O<2>}	H(C[5a]C[5a]N[5a])	123.9970	0.000	1	123.9970	0.000	1	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pd<4>,1|C<3>}	N[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.0140	0.000	1	124.0140	0.000	1	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pt<4>,1|C<3>}	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.0122	0.472	5	124.2700	0.217	10	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pt<4>,1|H<1>}	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]N[5a])	124.5602	0.353	4	124.2700	0.217	10	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pt<6>,1|H<1>}	N[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]N[5a])	124.3980	0.000	1	124.2700	0.217	10	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ru<6>,1|C<3>}	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.9070	0.000	1	121.8937	11.081	4	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ru<6>,1|H<1>}	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]N[5a])	120.8893	3.251	3	121.8937	11.081	4	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]Ti)(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ti<10>,1|H<1>}	N[5a](N[5a]C[5a]Ti)(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]N[5a])	124.3080	0.000	1	124.3080	0.000	1	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|I<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	123.8910	0.000	1	123.8910	0.000	1	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	122.6340	2.986	3	123.1080	4.902	5	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.0350	0.000	1	123.1080	4.902	5	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|Cl<1>,1|C<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.6030	0.000	1	123.1080	4.902	5	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|N<2>,1|O<2>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a]N[5a])	125.5370	0.000	1	125.5370	0.000	1	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|N<3>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.7700	0.000	1	123.7700	0.000	1	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](N[5a]C[5,5]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	N[5a](N[5a]C[5,5]N[5a])(C[5a]C[5a]H){2|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	120.0895	0.281	2	120.0895	0.079	2	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){3|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.0890	0.076	2	124.9255	0.127	11	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){3|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a]N[5a])	124.8892	0.387	9	124.9255	0.127	11	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	N[5a](N[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]N[5a])	125.1760	0.000	1	123.3945	6.347	2	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	N[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	121.6130	0.000	1	123.3945	6.347	2	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	N[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	N[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a]N[5a])	123.4725	2.647	4	123.4725	7.005	4	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a]N[5a])	125.0865	0.208	4	125.0865	0.043	4	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|H<1>,2|N<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.6650	0.000	1	124.6650	0.000	1	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(H){1|H<1>,1|N<3>,2|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.5940	0.000	1	125.5940	0.000	1	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.1236	1.098	22	125.1236	1.205	22	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(H){1|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){1|I<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.5519	0.263	8	125.5519	0.069	8	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H){1|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H){1|S<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.2330	0.000	1	125.2330	0.000	1	123.4563	4.712	307	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5,5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)	H(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a])(H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H){1|C<3>,1|C<4>}	H(C[5a]N[5,5a]N[5a])	124.5998	0.211	10	124.5998	0.045	10	124.5998	0.045	10	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6,6]C[6])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]N[5a,6]H)	H(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6,6]C[6])(N[5a]C[5a,6])(H){1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]N[5a,6]H){1|C<4>,1|N<2>,2|N<3>}	H(C[5a]N[5a,6]N[5a])	123.3940	0.000	1	123.3940	0.000	1	123.3940	0.000	1	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6,6a]B[6])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6,6a]N[6a])(C[5a]N[5a,6]H)	H(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6,6a]B[6])(N[5a]C[5a,6a])(H){1|N<2>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6,6a]N[6a])(C[5a]N[5a,6]H){1|B<4>,2|C<3>}	H(C[5a]N[5a,6]N[5a])	121.9080	0.000	1	121.9080	0.000	1	122.6315	1.047	2	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)	H(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a])(H){1|H<1>,1|O<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]N[5a,6]N[5a])	123.3550	0.000	1	123.3550	0.000	1	122.6315	1.047	2	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)	H(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H){1|C<2>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H){1|C<4>,1|N<3>}	H(C[5a]N[5a,6]N[5a])	123.7635	0.095	6	123.8630	0.019	28	124.0150	0.304	38	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)	H(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H){1|C<4>,1|N<3>}	H(C[5a]N[5a,6]N[5a])	123.9036	0.148	18	123.8630	0.019	28	124.0150	0.304	38	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)	H(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]C[5,6])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,2|N<2>}	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H){1|C<4>,1|N<2>}	H(C[5a]N[5a,6]N[5a])	123.8300	0.052	4	123.8630	0.019	28	124.0150	0.304	38	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)	H(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]C[6,6])(N[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H){2|C<3>}	H(C[5a]N[5a,6]N[5a])	124.5480	0.000	1	124.5480	0.000	1	124.0150	0.304	38	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)	H(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H){1|S<2>,3|C<3>}	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H){1|C<3>,1|S<2>}	H(C[5a]N[5a,6]N[5a])	123.8360	0.000	1	124.0355	0.080	2	124.0150	0.304	38	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)	H(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H){1|C<3>,1|C<4>}	H(C[5a]N[5a,6]N[5a])	124.2350	0.000	1	124.0355	0.080	2	124.0150	0.304	38	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]C[5a])(C[5a]N[5a,6]H)	H(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H){1|N<3>,3|C<3>}	N[5a](C[5a]C[5a,6]C[5a])(C[5a]N[5a,6]H){1|C<3>,1|N<2>,1|N<3>,1|O<2>}	H(C[5a]N[5a,6]N[5a])	123.6760	0.059	2	123.6760	0.004	2	124.0150	0.304	38	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)	H(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,2|N<3>}	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H){1|C<4>,1|N<3>}	H(C[5a]N[5a,6]N[5a])	126.9610	0.000	1	126.9610	0.000	1	124.0150	0.304	38	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)	H(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H){2|C<4>}	H(C[5a]N[5a,6]N[5a])	124.4685	0.422	2	124.3680	0.102	4	124.0150	0.304	38	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)	H(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H){1|C<4>,1|H<1>,1|N<2>,1|O<1>}	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H){1|C<3>,1|C<4>}	H(C[5a]N[5a,6]N[5a])	124.4780	0.000	1	124.3680	0.102	4	124.0150	0.304	38	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)	H(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H){1|C<3>,1|C<4>}	H(C[5a]N[5a,6]N[5a])	124.0570	0.000	1	124.3680	0.102	4	124.0150	0.304	38	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)	H(C[5a]N[5a,6a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|C<2>,1|N<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H){1|C<3>,1|N<2>}	H(C[5a]N[5a,6a]N[5a])	124.0380	0.000	1	124.8515	0.935	14	124.9460	1.160	16	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)	H(C[5a]N[5a,6a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H){1|C<3>,1|N<2>}	H(C[5a]N[5a,6a]N[5a])	124.9150	1.020	12	124.8515	0.935	14	124.9460	1.160	16	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)	H(C[5a]N[5a,6a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|O<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H){2|C<3>}	H(C[5a]N[5a,6a]N[5a])	124.9030	0.000	1	124.8515	0.935	14	124.9460	1.160	16	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)	H(C[5a]N[5a,6a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H){4|C<3>}	H(C[5a]N[5a,6a]N[5a])	124.1510	0.000	1	124.1510	0.000	1	124.9460	1.160	16	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a,6a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)	H(C[5a]N[5a,6a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H){2|C<3>}	H(C[5a]N[5a,6a]N[5a])	127.0640	0.000	1	127.0640	0.000	1	124.9460	1.160	16	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5,5a]C[6a])(N[5a]C[5,5a])(H)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5,5a]C[6a])(N[5a]C[5,5a])(H){4|C<3>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]H){1|N<2>,3|C<3>}	H(C[5a]N[5a]2)	123.0670	0.000	1	123.0670	0.000	1	123.0670	0.000	1	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,5a]H)(N[5a]C[5a,5a])(H)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,5a]H)(N[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	123.1380	0.000	1	123.1380	0.000	1	123.1380	0.000	1	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){2|C<4>}	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H){1|C<3>,1|H<1>,3|C<4>}	H(C[5a]N[5a]2)	123.4965	0.186	2	123.4717	0.019	3	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){2|C<4>}	N[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H){1|C<3>,4|C<4>}	H(C[5a]N[5a]2)	123.4220	0.000	1	123.4717	0.019	3	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	H(C[5a]N[5a]2)	122.4470	0.000	1	123.1266	0.144	31	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<2>}	H(C[5a]N[5a]2)	123.2780	0.041	2	123.1266	0.144	31	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|N<3>}	H(C[5a]N[5a]2)	123.1551	0.303	14	123.1266	0.144	31	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<3>,1|C<4>,2|N<3>}	H(C[5a]N[5a]2)	122.5460	0.000	1	123.1266	0.144	31	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|N<3>}	H(C[5a]N[5a]2)	122.9604	0.404	8	123.1266	0.144	31	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,4|C<4>}	H(C[5a]N[5a]2)	123.6075	0.235	2	123.1266	0.144	31	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){2|H<1>,3|C<4>}	H(C[5a]N[5a]2)	123.4357	0.231	3	123.1266	0.144	31	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	126.9670	0.000	1	124.3610	5.096	3	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){1|Pt<4>,1|C<4>,2|C<3>}	H(C[5a]N[5a]2)	123.0050	0.000	1	124.3610	5.096	3	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){2|C<3>,2|C<4>}	H(C[5a]N[5a]2)	123.1110	0.000	1	124.3610	5.096	3	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]C[5])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]C[5])(N[5a]C[5a,6])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|N<3>}	H(C[5a]N[5a]2)	123.6290	1.167	7	123.6847	0.891	11	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]C[5])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]C[5])(N[5a]C[5a,6])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|O<1>,2|N<2>}	H(C[5a]N[5a]2)	123.8753	0.535	3	123.6847	0.891	11	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]C[5])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]C[5])(N[5a]C[5a,6])(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|O<1>,2|N<3>}	H(C[5a]N[5a]2)	123.5030	0.000	1	123.6847	0.891	11	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]C[6a])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]C[6a])(N[5a]C[5a,6])(H){1|N<2>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|N<2>,1|N<3>,2|C<3>}	H(C[5a]N[5a]2)	122.3740	0.000	1	123.4095	2.145	2	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]C[6a])(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]C[6a])(N[5a]C[5a,6])(H){1|N<3>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|N<2>,1|N<3>,2|C<3>}	H(C[5a]N[5a]2)	124.4450	0.000	1	123.4095	2.145	2	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]Co)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]Co)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|Co<6>,1|N<2>,2|N<3>}	H(C[5a]N[5a]2)	121.2160	0.000	1	121.2160	0.000	1	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]Cu)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]Cu)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){1|Cu<4>,2|C<3>}	H(C[5a]N[5a]2)	121.8630	0.000	1	121.8630	0.000	1	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]N[5a]H){1|H<1>,1|N<2>,2|N<3>}	H(C[5a]N[5a]2)	129.6470	0.000	1	129.6470	0.000	1	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,1|N<1>,1|N<2>,1|N<3>}	H(C[5a]N[5a]2)	122.3200	0.000	1	123.3654	0.453	39	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,1|N<2>,1|N<3>,1|S<1>}	H(C[5a]N[5a]2)	123.4680	0.045	2	123.3654	0.453	39	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,1|N<2>,2|N<3>}	H(C[5a]N[5a]2)	123.3912	0.715	30	123.3654	0.453	39	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,1|N<3>,2|N<2>}	H(C[5a]N[5a]2)	123.2210	0.000	1	123.3654	0.453	39	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,1|N<2>,2|N<3>}	H(C[5a]N[5a]2)	123.1070	0.000	1	123.3654	0.453	39	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){2|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]N[5a]2)	123.2325	0.091	2	123.3654	0.453	39	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){2|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	123.0800	0.000	1	123.3654	0.453	39	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|N<4>,2|H<1>}	H(C[5a]N[5a]2)	124.3880	0.000	1	123.3654	0.453	39	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	123.7377	1.233	3	123.9120	3.500	23	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){2|C<3>,2|H<1>}	H(C[5a]N[5a]2)	123.9381	1.971	20	123.9120	3.500	23	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]Pt)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]Pt)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|Pt<4>,1|N<3>,2|N<2>}	H(C[5a]N[5a]2)	119.8450	0.000	1	119.8450	0.000	1	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]Ru)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]Ru)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){1|Ru<9>,2|C<3>}	H(C[5a]N[5a]2)	121.0320	0.000	1	121.0320	0.000	1	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]S)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]S)(N[5a]C[5a,6])(H){2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|S<4>,2|C<4>,2|H<1>}	H(C[5a]N[5a]2)	125.1043	4.546	3	125.1043	20.667	3	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6]Sn)(N[5a]C[5a,6])(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]Sn)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H){1|Sn<6>,1|C<4>,2|C<3>}	H(C[5a]N[5a]2)	124.3140	0.000	1	124.3140	0.000	1	123.4895	2.052	121	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]B[5x3,5x5,20x6]C[5a,6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]B[5x3,5x5,20x6]C[5a,6a])(N[5a]C[5a,6a])(H){1|C<6>,2|C<3>,4|B<6>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|B<6>,1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	122.2780	0.000	1	122.2780	0.000	1	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Au)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]Au)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Au<2>,1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	123.4140	0.000	1	123.4140	0.000	1	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]N[5a]2)	122.9898	0.527	4	122.9898	0.278	4	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H){1|C<4>,3|C<3>}	H(C[5a]N[5a]2)	123.0284	0.198	5	123.0284	0.039	5	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	H(C[5a]N[5a]2)	122.4210	0.000	1	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,2|N<2>}	H(C[5a]N[5a]2)	122.7822	0.753	22	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|S<2>,2|N<2>}	H(C[5a]N[5a]2)	122.8295	0.083	4	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|N<2>}	H(C[5a]N[5a]2)	122.8606	0.279	5	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	H(C[5a]N[5a]2)	123.4487	0.465	20	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]N[5a]2)	123.2466	0.839	57	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|O<2>,2|N<2>}	H(C[5a]N[5a]2)	122.0120	0.000	1	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|P<4>,2|N<2>}	H(C[5a]N[5a]2)	122.4007	0.249	3	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|S<2>,2|N<2>}	H(C[5a]N[5a]2)	122.8525	0.047	2	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,3|N<2>}	H(C[5a]N[5a]2)	124.6235	2.367	2	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<3>,2|N<2>}	H(C[5a]N[5a]2)	125.3970	0.817	2	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<4>,2|N<2>}	H(C[5a]N[5a]2)	122.7369	0.280	17	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|N<2>,1|N<3>,2|C<4>}	H(C[5a]N[5a]2)	122.5915	0.006	2	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){2|C<4>,2|N<2>}	H(C[5a]N[5a]2)	124.5580	0.000	1	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<2>,1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	123.6480	0.000	1	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	H(C[5a]N[5a]2)	123.0980	0.669	8	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|N<2>,1|O<2>}	H(C[5a]N[5a]2)	122.6610	0.000	1	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	123.4708	1.259	96	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]N[5a]2)	122.7700	0.149	4	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,3|C<3>}	H(C[5a]N[5a]2)	122.4085	0.040	2	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<4>,2|C<3>}	H(C[5a]N[5a]2)	122.6800	0.000	1	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,3|C<3>}	H(C[5a]N[5a]2)	123.0948	0.284	8	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){2|C<3>,2|C<4>}	H(C[5a]N[5a]2)	122.4940	0.000	1	123.2361	0.994	261	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	H(C[5a]N[5a]2)	123.3822	1.954	14	123.5180	1.349	139	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){2|C<3>,2|C<4>}	H(C[5a]N[5a]2)	123.5332	1.048	125	123.5180	1.349	139	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[3x6])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[3x6])(N[5a]C[5a,6a])(H){2|C<3>,3|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	122.5230	0.000	1	122.5230	0.000	1	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[4,5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[4,5])(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>,1|O<2>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]N[5a]2)	122.9230	0.000	1	122.9230	0.000	1	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[4])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[4])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]N[5a]2)	123.1945	0.168	2	123.1945	0.028	2	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	H(C[5a]N[5a]2)	123.5021	0.328	14	123.2607	0.696	66	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]N[5a]2)	123.2619	1.076	21	123.2607	0.696	66	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|O<2>,2|N<2>}	H(C[5a]N[5a]2)	123.1970	0.000	1	123.2607	0.696	66	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,3|N<2>}	H(C[5a]N[5a]2)	126.9100	0.000	1	123.2607	0.696	66	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<4>,2|N<2>}	H(C[5a]N[5a]2)	122.9020	0.290	2	123.2607	0.696	66	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	H(C[5a]N[5a]2)	123.6930	0.000	1	123.2607	0.696	66	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]N[5a]2)	123.2460	0.136	6	123.2607	0.696	66	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<4>,2|N<2>}	H(C[5a]N[5a]2)	122.7264	0.195	8	123.2607	0.696	66	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	H(C[5a]N[5a]2)	123.2730	0.030	2	123.2607	0.696	66	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]N[5a]2)	123.4217	0.697	3	123.2607	0.696	66	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	H(C[5a]N[5a]2)	122.2330	0.000	1	123.2607	0.696	66	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	123.5570	0.000	1	123.2607	0.696	66	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|H<1>,2|C<3>,2|S<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	122.8460	0.000	1	123.2607	0.696	66	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|N<2>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]N[5a]2)	123.2220	0.000	1	123.2607	0.696	66	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|N<2>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<4>,2|N<2>}	H(C[5a]N[5a]2)	122.6040	0.000	1	123.2607	0.696	66	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|Se<2>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<4>,2|N<2>}	H(C[5a]N[5a]2)	122.7550	0.181	2	123.2607	0.696	66	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	H(C[5a]N[5a]2)	126.9870	0.000	1	123.6963	8.133	3	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	H(C[5a]N[5a]2)	122.0510	0.154	2	123.6963	8.133	3	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,3|C<3>}	H(C[5a]N[5a]2)	122.9780	0.061	2	122.9645	0.013	4	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(H){1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,3|C<3>}	H(C[5a]N[5a]2)	122.9510	0.187	2	122.9645	0.013	4	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|N<2>}	H(C[5a]N[5a]2)	123.2280	0.000	1	122.8374	0.135	11	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	H(C[5a]N[5a]2)	122.8820	0.448	5	122.8374	0.135	11	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]N[5a]2)	122.7860	0.116	2	122.8374	0.135	11	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<4>,2|N<2>}	H(C[5a]N[5a]2)	122.4545	0.057	2	122.8374	0.135	11	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(H){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]N[5a]2)	123.0920	0.000	1	122.8374	0.135	11	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H){4|C<3>}	H(C[5a]N[5a]2)	123.5425	0.235	2	123.5425	0.055	2	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	H(C[5a]N[5a]2)	122.8295	0.199	2	122.8790	0.251	27	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|N<3>,2|N<2>}	H(C[5a]N[5a]2)	122.7455	0.093	2	122.8790	0.251	27	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|C<3>,2|N<2>}	H(C[5a]N[5a]2)	122.6505	0.366	2	122.8790	0.251	27	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){2|C<3>,2|N<2>}	H(C[5a]N[5a]2)	122.8010	0.000	1	122.8790	0.251	27	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,3|C<3>}	H(C[5a]N[5a]2)	122.9241	0.569	20	122.8790	0.251	27	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Co)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]Co)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|Co<6>,2|N<2>}	H(C[5a]N[5a]2)	121.3250	0.000	1	121.8283	0.222	3	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Co)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]Co)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Co<6>,1|N<3>,2|N<2>}	H(C[5a]N[5a]2)	122.0800	0.253	2	121.8283	0.222	3	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Co)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]Co)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|Co<6>,1|C<4>,2|C<3>}	H(C[5a]N[5a]2)	121.2920	0.000	1	121.2920	0.000	1	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H){1|H<1>,3|C<3>}	H(C[5a]N[5a]2)	122.7970	0.332	6	122.7970	0.110	6	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H){1|H<1>,3|C<3>}	H(C[5a]N[5a]2)	123.7460	1.044	3	123.7460	1.089	3	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]N[5a]2)	123.0783	0.372	3	123.2132	2.970	83	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|N<2>}	H(C[5a]N[5a]2)	122.5930	0.000	1	123.2132	2.970	83	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|H<1>,2|N<2>}	H(C[5a]N[5a]2)	122.6940	0.116	4	123.2132	2.970	83	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	H(C[5a]N[5a]2)	123.3130	0.133	2	123.2132	2.970	83	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,1|N<3>,2|N<2>}	H(C[5a]N[5a]2)	123.0286	1.940	31	123.2132	2.970	83	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,1|O<2>,2|N<2>}	H(C[5a]N[5a]2)	122.9760	0.000	1	123.2132	2.970	83	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,1|S<2>,2|N<2>}	H(C[5a]N[5a]2)	122.9432	0.187	5	123.2132	2.970	83	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]N[5a]2)	122.6860	0.000	1	123.2132	2.970	83	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	122.8477	0.095	3	123.2132	2.970	83	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|F<1>,1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	123.1360	0.361	2	123.2132	2.970	83	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]N[5a]2)	123.1300	0.461	2	123.2132	2.970	83	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){2|C<3>,2|H<1>}	H(C[5a]N[5a]2)	123.6474	2.116	28	123.2132	2.970	83	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	123.4779	1.753	17	123.4553	1.209	89	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	123.4564	0.909	70	123.4553	1.209	89	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){2|C<3>,2|H<1>}	H(C[5a]N[5a]2)	123.2230	0.004	2	123.4553	1.209	89	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Mg)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]Mg)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|Mg<6>,1|C<4>,2|C<3>}	H(C[5a]N[5a]2)	121.4820	0.000	1	121.4820	0.000	1	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]P[6])(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]P[6])(N[5a]C[5a,6a])(H){1|O<2>,2|C<3>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,1|P<4>,2|C<3>}	H(C[5a]N[5a]2)	122.7738	0.096	4	122.7738	0.009	4	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Pt)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]Pt)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|Pt<4>,1|C<4>,2|C<3>}	H(C[5a]N[5a]2)	122.1595	0.660	2	122.1595	0.435	2	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Rh)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]Rh)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|Rh<5>,2|C<3>}	H(C[5a]N[5a]2)	123.2190	0.000	1	123.2190	0.000	1	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Cl<1>,1|S<4>,2|N<2>}	H(C[5a]N[5a]2)	123.0210	0.034	2	123.1450	0.030	4	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]N[5a]2)	123.1530	0.000	1	123.1450	0.030	4	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|O<2>,1|S<4>,2|C<3>}	H(C[5a]N[5a]2)	123.3850	0.000	1	123.1450	0.030	4	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Zn)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]Zn)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|Zn<4>,1|C<4>,2|C<3>}	H(C[5a]N[5a]2)	122.2280	0.000	1	121.7583	0.171	3	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Zn)(N[5a]C[5a,6a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]Zn)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|Zn<5>,1|C<4>,2|C<3>}	H(C[5a]N[5a]2)	121.5235	0.110	2	121.7583	0.171	3	123.2684	1.260	728	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[3,5]C[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[3,5]C[5a])(N[5a]C[5a])(H){1|O<2>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	123.9570	0.000	1	123.9570	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H){1|C<3>,1|S<2>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	124.1160	1.160	17	124.3025	1.856	20	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H){1|N<2>,1|S<2>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	127.9040	0.000	1	124.3025	1.856	20	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	124.0875	0.293	2	124.3025	1.856	20	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]B)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]B)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|B<4>,1|H<1>}	H(C[5a]N[5a]2)	123.7966	1.115	11	123.7966	1.243	11	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]B)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]B)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|B<4>,1|H<1>}	H(C[5a]N[5a]2)	124.5988	1.864	9	124.5988	3.473	9	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|N<2>,1|O<2>,2|C<4>}	H(C[5a]N[5a]2)	123.4460	0.000	1	123.2830	0.029	3	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]N[5a]2)	123.2950	0.000	1	123.2830	0.029	3	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|C<4>,3|C<3>}	H(C[5a]N[5a]2)	123.1080	0.000	1	123.2830	0.029	3	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|Br<1>}	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]H){1|Br<1>,1|C<4>}	H(C[5a]N[5a]2)	123.7550	0.132	2	123.7550	0.017	2	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|C<4>}	H(C[5a]N[5a]2)	123.3430	0.000	1	123.8026	1.351	33	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	123.5910	0.000	1	123.8026	1.351	33	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	123.2160	0.000	1	123.8026	1.351	33	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|N<3>}	H(C[5a]N[5a]2)	124.2677	1.414	9	123.8026	1.351	33	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	123.7740	0.000	1	123.8026	1.351	33	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	123.7990	1.789	7	123.8026	1.351	33	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<2>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<2>,1|C<4>}	H(C[5a]N[5a]2)	123.1867	0.262	7	123.8026	1.351	33	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|C<4>}	H(C[5a]N[5a]2)	124.0375	0.829	4	123.8026	1.351	33	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|C<4>}	H(C[5a]N[5a]2)	124.0520	0.126	2	123.8026	1.351	33	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H){2|H<1>,3|C<4>}	H(C[5a]N[5a]2)	123.7290	0.000	1	123.7290	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|C<4>,3|C<3>}	H(C[5a]N[5a]2)	123.7274	0.378	5	123.7664	0.077	9	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){4|C<3>}	H(C[5a]N[5a]2)	123.8152	0.098	4	123.7664	0.077	9	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|Cl<1>,1|H<1>}	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	123.1260	0.000	1	123.5073	0.115	3	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|Cl<1>}	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]H){1|Cl<1>,1|C<4>}	H(C[5a]N[5a]2)	123.6980	0.106	2	123.5073	0.115	3	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|C<4>}	H(C[5a]N[5a]2)	123.4983	0.029	3	124.5914	2.305	237	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>}	H(C[5a]N[5a]2)	123.7804	0.182	5	124.5914	2.305	237	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|N<3>}	H(C[5a]N[5a]2)	123.2130	0.000	1	124.5914	2.305	237	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<2>,1|H<1>}	H(C[5a]N[5a]2)	125.2830	1.871	2	124.5914	2.305	237	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	124.1266	0.959	25	124.5914	2.305	237	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	124.6857	1.583	201	124.5914	2.305	237	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]I)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|I<1>}	N[5a](C[5a]C[5a]I)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	123.7190	0.000	1	123.7190	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<3>,1|C<4>}	H(C[5a]N[5a]2)	123.5500	0.013	2	124.4199	6.638	23	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|N<2>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	123.5140	0.000	1	124.4199	6.638	23	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	124.1552	0.648	5	124.4199	6.638	23	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	123.7880	0.271	4	124.4199	6.638	23	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<4>,1|N<2>}	H(C[5a]N[5a]2)	116.8610	0.000	1	124.4199	6.638	23	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|N<3>,1|S<2>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<4>,1|S<2>}	H(C[5a]N[5a]2)	123.3040	0.000	1	124.4199	6.638	23	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<4>,1|N<3>}	H(C[5a]N[5a]2)	126.1057	2.643	9	124.4199	6.638	23	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|N<3>}	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H){1|N<3>,3|C<4>}	H(C[5a]N[5a]2)	124.3318	1.968	5	124.3318	3.872	5	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]P)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|P<4>}	N[5a](C[5a]C[5a]P)(C[5a]N[5a]H){1|C<4>,1|P<4>}	H(C[5a]N[5a]2)	123.3500	0.301	6	123.3500	0.091	6	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[3])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[3])(N[5a]C[5a])(H){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	124.0590	0.000	1	124.0590	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]N[5a]2)	123.9310	0.000	1	123.9310	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H){1|H<1>,1|N<2>,1|O<2>,2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|N<2>}	H(C[5a]N[5a]2)	124.0015	0.207	2	124.0015	0.043	2	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|F<1>}	H(C[5a]N[5a]2)	126.1480	0.000	1	124.0540	0.877	7	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H){1|C<4>,1|O<2>,3|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	123.7780	0.000	1	124.0540	0.877	7	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H){1|Fe<10>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	123.6250	0.000	1	124.0540	0.877	7	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H){2|C<4>,3|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	123.7067	0.212	4	124.0540	0.877	7	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6])(N[5a]C[5a])(H){1|C<2>,1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	125.8540	0.000	1	124.2984	0.775	5	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6])(N[5a]C[5a])(H){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	123.6740	0.000	1	124.2984	0.775	5	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6])(N[5a]C[5a])(H){1|C<3>,1|O<2>,3|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	123.9780	0.047	2	124.2984	0.775	5	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6])(N[5a]C[5a])(H){2|H<1>,2|N<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	124.0080	0.000	1	124.2984	0.775	5	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	123.5475	0.077	2	123.6886	0.065	5	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|N<3>,3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|N<3>}	H(C[5a]N[5a]2)	123.7827	0.306	3	123.6886	0.065	5	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|N<2>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){4|C<3>}	H(C[5a]N[5a]2)	124.0610	0.000	1	123.8510	0.088	2	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){4|C<3>}	H(C[5a]N[5a]2)	123.6410	0.000	1	123.8510	0.088	2	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	124.8168	2.370	5	124.3339	1.082	97	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|N<2>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	123.8200	0.000	1	124.3339	1.082	97	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	124.3228	0.983	83	124.3339	1.082	97	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|H<1>,2|N<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	124.2120	0.286	8	124.3339	1.082	97	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	124.2110	0.000	1	124.1493	0.056	3	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<3>,1|N<3>}	H(C[5a]N[5a]2)	124.1185	0.326	2	124.1493	0.056	3	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|C<4>,1|S<4>,2|C<3>}	N[5a](C[5a]C[5a]S)(C[5a]N[5a]H){1|C<3>,1|C<4>}	H(C[5a]N[5a]2)	123.4640	0.000	1	126.6175	19.889	2	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]S)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|H<1>,1|S<4>,2|C<3>}	N[5a](C[5a]C[5a]S)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	129.7710	0.000	1	126.6175	19.889	2	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Cd)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Cd)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cd<6>,1|H<1>}	H(C[5a]N[5a]2)	124.0830	0.000	1	124.0830	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Co)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Co)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Co<6>,1|H<1>}	H(C[5a]N[5a]2)	122.8890	0.000	1	122.8890	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cu<4>,1|C<3>}	H(C[5a]N[5a]2)	121.8840	0.000	1	122.9868	13.021	9	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cu<5>,1|C<3>}	H(C[5a]N[5a]2)	113.6510	0.000	1	122.9868	13.021	9	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cu<6>,1|C<3>}	H(C[5a]N[5a]2)	124.6790	0.000	1	122.9868	13.021	9	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cu<5>,1|C<4>}	H(C[5a]N[5a]2)	124.5370	0.000	1	122.9868	13.021	9	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cu<2>,1|H<1>}	H(C[5a]N[5a]2)	124.1850	0.000	1	122.9868	13.021	9	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Cu<5>,1|H<1>}	H(C[5a]N[5a]2)	124.4862	0.183	4	122.9868	13.021	9	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Fe)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Fe)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|Fe<5>,3|C<3>}	H(C[5a]N[5a]2)	122.6850	0.000	1	122.6850	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Fe)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Fe)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Fe<6>,1|C<3>}	H(C[5a]N[5a]2)	123.4240	0.402	3	124.0433	1.642	4	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Fe)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Fe)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Fe<6>,1|C<4>}	H(C[5a]N[5a]2)	125.9010	0.000	1	124.0433	1.642	4	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]N[5a]2)	124.0223	1.184	3	123.9050	0.508	7	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|H<1>,1|N<3>,2|N<2>}	H(C[5a]N[5a]2)	123.6490	0.000	1	123.9050	0.508	7	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]N[5a]2)	123.6540	0.000	1	123.9050	0.508	7	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|H<1>,3|C<3>}	H(C[5a]N[5a]2)	123.9825	0.248	2	123.9050	0.508	7	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<2>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){2|H<1>}	H(C[5a]N[5a]2)	121.5800	0.000	1	124.3749	1.167	41	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	123.8315	0.399	4	124.3749	1.167	41	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){2|H<1>}	H(C[5a]N[5a]2)	124.5743	1.106	3	124.3749	1.167	41	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){2|H<1>}	H(C[5a]N[5a]2)	124.6684	1.076	20	124.3749	1.167	41	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	124.1479	1.041	10	124.3749	1.167	41	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	124.6320	0.479	3	124.3749	1.167	41	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]N[5a]2)	125.1470	0.000	1	124.5840	0.626	3	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H){2|H<1>,2|N<3>}	H(C[5a]N[5a]2)	124.9260	0.000	1	124.5840	0.626	3	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H){1|C<3>,1|H<1>,2|N<3>}	H(C[5a]N[5a]2)	123.6790	0.000	1	124.5840	0.626	3	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	123.7190	0.000	1	124.1682	0.334	9	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){2|C<3>,2|H<1>}	H(C[5a]N[5a]2)	123.9940	0.511	3	124.1682	0.334	9	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|H<1>,3|C<3>}	H(C[5a]N[5a]2)	124.3626	0.645	5	124.1682	0.334	9	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	124.6797	1.531	3	124.8175	6.575	38	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	124.0004	0.535	5	124.8175	6.575	38	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|H<1>,1|I<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,1|I<1>}	H(C[5a]N[5a]2)	124.4600	0.000	1	124.8175	6.575	38	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>}	H(C[5a]N[5a]2)	124.9850	2.885	29	124.8175	6.575	38	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<2>,1|H<1>}	H(C[5a]N[5a]2)	123.4770	0.000	1	124.2830	4.970	5	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]N[5a]2)	123.6970	0.000	1	124.2830	4.970	5	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|H<1>,1|O<2>}	H(C[5a]N[5a]2)	121.2660	0.000	1	124.2830	4.970	5	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|H<1>,1|N<3>}	H(C[5a]N[5a]2)	126.4875	0.252	2	124.2830	4.970	5	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H){1|H<1>,1|N<3>}	H(C[5a]N[5a]2)	122.3050	0.000	1	122.3050	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Mn)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Mn)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|Mn<6>,1|C<3>,1|N<2>,1|N<3>}	H(C[5a]N[5a]2)	123.8570	0.000	1	123.8570	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){2|N<3>}	H(C[5a]N[5a]2)	125.3340	0.000	1	125.3340	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(H){2|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){2|N<3>}	H(C[5a]N[5a]2)	124.1050	0.000	1	124.1050	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]H)2{1|C<3>}	H(C[5a]N[5a]2)	124.5920	0.000	1	124.5839	0.092	10	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<3>,1|H<1>,1|S<2>}	N[5a](C[5a]N[5a]H)2{1|C<3>}	H(C[5a]N[5a]2)	124.5830	0.322	9	124.5839	0.092	10	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Ni)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Ni)(N[5a]C[5a])(H){1|C<2>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|Ni<6>,1|H<1>}	H(C[5a]N[5a]2)	122.1580	0.264	3	122.1580	0.070	3	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Ni)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Ni)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Ni<6>,1|C<3>}	H(C[5a]N[5a]2)	123.5505	0.732	4	123.9380	0.228	14	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Ni)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Ni)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Ni<6>,1|H<1>}	H(C[5a]N[5a]2)	124.0930	0.239	10	123.9380	0.228	14	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]O)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]O)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,1|O<2>}	H(C[5a]N[5a]2)	125.9695	1.283	2	125.9695	1.647	2	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Os)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Os)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|Os<6>,1|C<3>,1|N<2>,1|N<3>}	H(C[5a]N[5a]2)	123.2020	0.000	2	123.2020	0.000	2	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Os)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Os)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|Os<6>,1|C<3>}	H(C[5a]N[5a]2)	122.6120	0.000	1	122.6120	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]P[5])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]P[5])(N[5a]C[5a])(H){1|N<3>,2|H<1>,3|O<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,1|P<5>}	H(C[5a]N[5a]2)	123.4470	0.547	2	123.4470	0.300	2	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]P[6])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]P[6])(N[5a]C[5a])(H){1|O<2>,2|H<1>,2|N<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,1|P<4>}	H(C[5a]N[5a]2)	123.5780	0.404	4	123.5780	0.163	4	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Re)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Re)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Re<6>,1|H<1>}	H(C[5a]N[5a]2)	122.5600	0.000	1	122.5600	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Ru)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Ru)(N[5a]C[5a])(H){2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|Ru<6>,1|C<3>}	H(C[5a]N[5a]2)	123.9870	0.000	1	123.9870	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|H<1>,1|S<4>}	H(C[5a]N[5a]2)	124.0202	0.073	9	124.0202	0.005	9	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H){1|S<4>,2|C<4>,2|H<1>}	H(C[5a]N[5a]2)	124.1607	0.152	3	124.1607	0.023	3	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	H(C[5a]N[5a]2)	124.2210	0.000	1	124.0918	0.027	4	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H){1|C<4>,1|N<3>,1|S<4>,2|H<1>}	H(C[5a]N[5a]2)	124.0487	0.169	3	124.0918	0.027	4	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]N[5a]2)	124.3230	0.000	1	124.3230	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){1|H<1>,1|N<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|N<2>,1|S<4>}	H(C[5a]N[5a]2)	124.0580	0.000	1	124.1318	0.030	4	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>,1|S<4>}	H(C[5a]N[5a]2)	124.1563	0.203	3	124.1318	0.030	4	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|H<1>,1|S<4>}	H(C[5a]N[5a]2)	124.2500	0.000	1	124.2500	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]V)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]V)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|V<6>}	H(C[5a]N[5a]2)	126.4550	0.000	1	126.4550	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Zn)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]Zn)(N[5a]C[5a])(H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|Zn<6>,1|H<1>}	H(C[5a]N[5a]2)	124.0525	0.279	2	124.0525	0.078	2	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6,6]C[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[6,6]C[5a])(N[5a]C[5a])(H){1|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	123.7940	0.000	1	126.1797	4.524	3	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6,6]C[5a])(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[6,6]C[5a])(N[5a]C[5a])(H){2|C<4>,3|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]N[5a]2)	127.3725	0.715	2	126.1797	4.524	3	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H){1|C<3>}	H(C[5a]N[5a]2)	124.6125	0.066	2	124.6750	0.018	5	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(H){3|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H){1|C<3>}	H(C[5a]N[5a]2)	124.7167	0.168	3	124.6750	0.018	5	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a]N[5a]H)2{1|C<3>}	H(C[5a]N[5a]2)	125.2038	1.177	6	124.7193	0.344	58	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<3>,1|H<1>,1|O<2>}	N[5a](C[5a]N[5a]H)2{1|C<3>}	H(C[5a]N[5a]2)	124.9670	0.000	1	124.7193	0.344	58	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a]H)2{1|C<3>}	H(C[5a]N[5a]2)	124.6575	0.469	51	124.7193	0.344	58	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]B)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]B)(N[5a]C[5a])(H){1|H<1>}	N[5a](C[5a]N[5a]H)2{1|B<4>}	H(C[5a]N[5a]2)	123.7898	0.128	6	123.7898	0.016	6	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H){1|C<4>}	H(C[5a]N[5a]2)	124.3700	0.124	2	124.3700	0.015	2	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|N<2>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|C<4>}	H(C[5a]N[5a]2)	124.2440	0.000	1	125.4931	3.053	7	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|C<3>}	H(C[5a]N[5a]2)	124.4983	0.013	3	125.4931	3.053	7	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|C<4>}	H(C[5a]N[5a]2)	126.9043	1.977	3	125.4931	3.053	7	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|S<2>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]S){1|C<4>}	H(C[5a]N[5a]2)	125.7610	2.326	2	125.3913	3.116	3	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|S<4>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]S){1|C<3>}	H(C[5a]N[5a]2)	124.6520	0.000	1	125.3913	3.116	3	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>}	N[5a](C[5a]N[5a]H)2{1|C<3>}	H(C[5a]N[5a]2)	124.5964	0.891	22	124.9026	1.324	165	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>}	N[5a](C[5a]N[5a]H)2{1|C<4>}	H(C[5a]N[5a]2)	124.9497	1.181	143	124.9026	1.324	165	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C[3])(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[3])(N[5a]C[5a])(H){1|C<3>,1|H<1>,2|C<4>}	N[5a](C[5a]N[5a]H)2{1|C<4>}	H(C[5a]N[5a]2)	124.2250	0.061	2	124.2250	0.004	2	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H){1|C<4>}	H(C[5a]N[5a]2)	124.9930	0.094	3	124.9630	0.009	4	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(H){1|C<4>,1|N<3>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H){1|C<4>}	H(C[5a]N[5a]2)	124.8730	0.000	1	124.9630	0.009	4	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]N[5a]H)2{1|C<4>}	H(C[5a]N[5a]2)	124.7860	0.000	1	124.7860	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|H<1>,1|N<2>,1|N<3>}	H(C[5a]N[5a]2)	125.0530	3.366	2	124.8222	2.885	5	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|H<1>,2|N<2>}	H(C[5a]N[5a]2)	124.6683	0.129	3	124.8222	2.885	5	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]N[5a]2)	126.5580	0.194	2	126.5580	0.038	2	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]2)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]N[5a]2)(C[5a]N[5a]H){1|H<1>,2|C<3>}	H(C[5a]N[5a]2)	124.5280	0.000	1	124.5280	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]H){1|H<1>}	H(C[5a]N[5a]2)	124.0798	1.798	9	124.0798	3.232	9	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H){1|H<1>,1|N<2>,1|N<3>}	H(C[5a]N[5a]2)	125.2525	0.162	2	125.3388	0.039	4	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H){1|H<1>,2|N<2>}	H(C[5a]N[5a]2)	125.4250	0.245	2	125.3388	0.039	4	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H){1|N<2>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|H<1>}	H(C[5a]N[5a]2)	123.5920	1.550	2	124.5634	1.336	11	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|H<1>}	H(C[5a]N[5a]2)	124.7792	1.040	9	124.5634	1.336	11	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H){1|S<2>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]S){1|H<1>}	H(C[5a]N[5a]2)	124.6895	0.297	4	124.6895	0.088	4	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>}	N[5a](C[5a]N[5a]H)2{1|H<1>}	H(C[5a]N[5a]2)	126.1817	0.782	3	126.1817	0.611	3	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]Mn)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]Mn)(N[5a]C[5a])(H){1|N<2>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|Mn<6>}	H(C[5a]N[5a]2)	125.2150	0.000	1	125.1425	0.011	2	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]Mn)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]Mn)(N[5a]C[5a])(H){1|N<2>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|Mn<7>}	H(C[5a]N[5a]2)	125.0700	0.000	1	125.1425	0.011	2	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]N)(N[5a]C[5a])(H){1|N<3>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|N<3>}	H(C[5a]N[5a]2)	125.4130	0.195	2	125.4130	0.038	2	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]N)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]N)(N[5a]C[5a])(H){1|H<1>}	N[5a](C[5a]N[5a]H)2{1|N<2>}	H(C[5a]N[5a]2)	126.1210	0.000	1	126.1210	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]S)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)2	H(C[5a]N[5a]2)	C[5a](N[5a]N[5a]S)(N[5a]C[5a])(H){1|H<1>}	N[5a](C[5a]N[5a]H)2{1|S<4>}	H(C[5a]N[5a]2)	124.8650	0.000	1	124.8650	0.000	1	124.4911	1.996	978	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a]C)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|O<1>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]C){1|N<3>,1|O<1>}	H(C[5a]N[5a]2)	124.0530	0.000	1	124.0530	0.000	1	124.6753	0.218	4	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>,1|O<1>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a]H){1|N<2>,1|O<1>}	H(C[5a]N[5a]2)	124.8827	0.263	3	124.8827	0.069	3	124.6753	0.218	4	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|O<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H){1|C<4>,1|O<1>,2|C<3>}	H(C[5a]N[5a]2)	124.1740	0.824	2	125.4580	5.286	3	124.9718	4.470	4	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|O<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H){1|O<1>,3|C<3>}	H(C[5a]N[5a]2)	128.0260	0.000	1	125.4580	5.286	3	124.9718	4.470	4	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504
727	519	951	0:SP2_SP-NON_SP2	C[5a]	N[5a]	H	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H)	N[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|O<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H){1|H<1>,1|O<1>,2|C<3>}	H(C[5a]N[5a]2)	123.5130	0.000	1	123.5130	0.000	1	124.9718	4.470	4	123.8997	3.030	4286	123.7474	3.138	5504	123.7474	3.138	5504